Program PWSCF v.6.2 starts on 6Mar2018 at 11:48:43 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 96 processors MPI processes distributed on 8 nodes K-points division: npool = 48 R & G space division: proc/nbgrp/npool/nimage = 2 Reading input from TiO2-rutile-supertwist111-supershift000-S8-nscf.in 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: setup a grid of 48 q-points centered on each k-point (k+q)-points: 0.0625000 0.0625000 0.0970434 1 1 0.0625000 0.0625000 0.2911301 2 1 0.0625000 0.0625000 0.4852168 3 1 0.0625000 0.0625000 0.6793036 4 1 0.0625000 0.1875000 0.0970434 5 1 0.0625000 0.1875000 0.2911301 6 1 0.0625000 0.1875000 0.4852168 7 1 0.0625000 0.1875000 0.6793036 8 1 0.0625000 0.3125000 0.0970434 9 1 0.0625000 0.3125000 0.2911301 10 1 0.0625000 0.3125000 0.4852168 11 1 0.0625000 0.3125000 0.6793036 12 1 0.0625000 0.4375000 0.0970434 13 1 0.0625000 0.4375000 0.2911301 14 1 0.0625000 0.4375000 0.4852168 15 1 0.0625000 0.4375000 0.6793036 16 1 0.1875000 0.1875000 0.0970434 17 1 0.1875000 0.1875000 0.2911301 18 1 0.1875000 0.1875000 0.4852168 19 1 0.1875000 0.1875000 0.6793036 20 1 0.1875000 0.3125000 0.0970434 21 1 0.1875000 0.3125000 0.2911301 22 1 0.1875000 0.3125000 0.4852168 23 1 0.1875000 0.3125000 0.6793036 24 1 0.1875000 0.4375000 0.0970434 25 1 0.1875000 0.4375000 0.2911301 26 1 0.1875000 0.4375000 0.4852168 27 1 0.1875000 0.4375000 0.6793036 28 1 0.3125000 0.3125000 0.0970434 29 1 0.3125000 0.3125000 0.2911301 30 1 0.3125000 0.3125000 0.4852168 31 1 0.3125000 0.3125000 0.6793036 32 1 0.3125000 0.4375000 0.0970434 33 1 0.3125000 0.4375000 0.2911301 34 1 0.3125000 0.4375000 0.4852168 35 1 0.3125000 0.4375000 0.6793036 36 1 0.4375000 0.4375000 0.0970434 37 1 0.4375000 0.4375000 0.2911301 38 1 0.4375000 0.4375000 0.4852168 39 1 0.4375000 0.4375000 0.6793036 40 1 -0.2500000 0.5000000 -0.1940867 41 1 -0.2500000 0.5000000 0.5822602 42 1 0.0000000 0.0000000 0.0000000 43 1 0.0000000 0.0000000 0.7763469 44 1 0.2500000 -0.5000000 -0.5822602 42 -1 0.2500000 -0.5000000 0.1940867 41 -1 0.5000000 0.0000000 -0.3881735 47 1 -0.5000000 0.0000000 0.3881735 47 -1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 3596 3596 970 147846 147846 20682 Max 3597 3597 971 147847 147847 20683 Sum 7193 7193 1941 295693 295693 41365 bravais-lattice index = 0 lattice parameter (alat) = 8.6810 a.u. unit-cell volume = 421.3344 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 300.0000 Ry charge density cutoff = 1200.0000 Ry cutoff for Fock operator = 350.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 celldm(1)= 8.681023 celldm(2)= 0.000000 celldm(3)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.644042 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.552694 ) PseudoPot. # 1 for Ti read from file: /home/yeluo/pw_pseudo/Ti.opt.upf MD5 check sum: 979e0b1718d5713303c58cb87e39ee22 Pseudo is Norm-conserving, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1156 points, 2 beta functions with: l(1) = 0 l(2) = 2 PseudoPot. # 2 for O read from file: /home/yeluo/pw_pseudo/O.ncpp MD5 check sum: 56e7239f871acc020ddc53ee35f470fc Pseudo is Norm-conserving, Zval = 6.0 Generated by old ld1 code (numerical format) Using radial grid of 1130 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Ti 12.00 1.00000 Ti( 1.00) O 6.00 1.00000 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.3220210 ) 3 O tau( 3) = ( 0.3050991 0.3050991 0.0000000 ) 4 O tau( 4) = ( 0.6949011 0.6949011 0.0000000 ) 5 O tau( 5) = ( 0.1949010 0.8050993 0.3220210 ) 6 O tau( 6) = ( 0.8050993 0.1949010 0.3220210 ) number of k points= 48 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0970434), wk = 0.0312500 k( 2) = ( 0.0625000 0.0625000 0.2911301), wk = 0.0312500 k( 3) = ( 0.0625000 0.0625000 0.4852168), wk = 0.0312500 k( 4) = ( 0.0625000 0.0625000 0.6793036), wk = 0.0312500 k( 5) = ( 0.0625000 0.1875000 0.0970434), wk = 0.0625000 k( 6) = ( 0.0625000 0.1875000 0.2911301), wk = 0.0625000 k( 7) = ( 0.0625000 0.1875000 0.4852168), wk = 0.0625000 k( 8) = ( 0.0625000 0.1875000 0.6793036), wk = 0.0625000 k( 9) = ( 0.0625000 0.3125000 0.0970434), wk = 0.0625000 k( 10) = ( 0.0625000 0.3125000 0.2911301), wk = 0.0625000 k( 11) = ( 0.0625000 0.3125000 0.4852168), wk = 0.0625000 k( 12) = ( 0.0625000 0.3125000 0.6793036), wk = 0.0625000 k( 13) = ( 0.0625000 0.4375000 0.0970434), wk = 0.0625000 k( 14) = ( 0.0625000 0.4375000 0.2911301), wk = 0.0625000 k( 15) = ( 0.0625000 0.4375000 0.4852168), wk = 0.0625000 k( 16) = ( 0.0625000 0.4375000 0.6793036), wk = 0.0625000 k( 17) = ( 0.1875000 0.1875000 0.0970434), wk = 0.0312500 k( 18) = ( 0.1875000 0.1875000 0.2911301), wk = 0.0312500 k( 19) = ( 0.1875000 0.1875000 0.4852168), wk = 0.0312500 k( 20) = ( 0.1875000 0.1875000 0.6793036), wk = 0.0312500 k( 21) = ( 0.1875000 0.3125000 0.0970434), wk = 0.0625000 k( 22) = ( 0.1875000 0.3125000 0.2911301), wk = 0.0625000 k( 23) = ( 0.1875000 0.3125000 0.4852168), wk = 0.0625000 k( 24) = ( 0.1875000 0.3125000 0.6793036), wk = 0.0625000 k( 25) = ( 0.1875000 0.4375000 0.0970434), wk = 0.0625000 k( 26) = ( 0.1875000 0.4375000 0.2911301), wk = 0.0625000 k( 27) = ( 0.1875000 0.4375000 0.4852168), wk = 0.0625000 k( 28) = ( 0.1875000 0.4375000 0.6793036), wk = 0.0625000 k( 29) = ( 0.3125000 0.3125000 0.0970434), wk = 0.0312500 k( 30) = ( 0.3125000 0.3125000 0.2911301), wk = 0.0312500 k( 31) = ( 0.3125000 0.3125000 0.4852168), wk = 0.0312500 k( 32) = ( 0.3125000 0.3125000 0.6793036), wk = 0.0312500 k( 33) = ( 0.3125000 0.4375000 0.0970434), wk = 0.0625000 k( 34) = ( 0.3125000 0.4375000 0.2911301), wk = 0.0625000 k( 35) = ( 0.3125000 0.4375000 0.4852168), wk = 0.0625000 k( 36) = ( 0.3125000 0.4375000 0.6793036), wk = 0.0625000 k( 37) = ( 0.4375000 0.4375000 0.0970434), wk = 0.0312500 k( 38) = ( 0.4375000 0.4375000 0.2911301), wk = 0.0312500 k( 39) = ( 0.4375000 0.4375000 0.4852168), wk = 0.0312500 k( 40) = ( 0.4375000 0.4375000 0.6793036), wk = 0.0312500 k( 41) = ( -0.2500000 0.5000000 -0.1940867), wk = 0.0000000 k( 42) = ( -0.2500000 0.5000000 0.5822602), wk = 0.0000000 k( 43) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 44) = ( 0.0000000 0.0000000 0.7763469), wk = 0.0000000 k( 45) = ( 0.2500000 0.5000000 -0.5822602), wk = 0.0000000 k( 46) = ( 0.2500000 0.5000000 0.1940867), wk = 0.0000000 k( 47) = ( 0.5000000 0.0000000 -0.3881735), wk = 0.0000000 k( 48) = ( 0.5000000 0.0000000 0.3881735), wk = 0.0000000 Dense grid: 295693 G-vectors FFT dimensions: ( 96, 96, 64) Estimated max dynamical RAM per process > 6.82 GB Estimated total dynamical RAM > 654.61 GB Initial potential from superposition of free atoms starting charge 39.99999, renormalised to 48.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 4.4 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.2 secs total energy = -361.64066777 Ry Harris-Foulkes estimate = -364.02542986 Ry estimated scf accuracy < 3.36188021 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 10.1 secs total energy = -362.50600627 Ry Harris-Foulkes estimate = -362.65919662 Ry estimated scf accuracy < 0.25105938 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 5.1 total cpu time spent up to now is 13.8 secs total energy = -362.66733864 Ry Harris-Foulkes estimate = -362.77505703 Ry estimated scf accuracy < 1.01548485 Ry iteration # 4 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 1.3 total cpu time spent up to now is 16.0 secs total energy = -362.51485347 Ry Harris-Foulkes estimate = -362.67770081 Ry estimated scf accuracy < 0.61565895 Ry iteration # 5 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 4.5 total cpu time spent up to now is 19.2 secs total energy = -362.66525360 Ry Harris-Foulkes estimate = -362.65978128 Ry estimated scf accuracy < 0.05539806 Ry iteration # 6 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 21.9 secs total energy = -362.66020798 Ry Harris-Foulkes estimate = -362.67396828 Ry estimated scf accuracy < 0.11990179 Ry iteration # 7 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.2 total cpu time spent up to now is 24.1 secs total energy = -362.64267710 Ry Harris-Foulkes estimate = -362.66121539 Ry estimated scf accuracy < 0.08663111 Ry iteration # 8 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.9 total cpu time spent up to now is 26.7 secs total energy = -362.64634848 Ry Harris-Foulkes estimate = -362.64860119 Ry estimated scf accuracy < 0.01592973 Ry iteration # 9 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 5.9 total cpu time spent up to now is 29.8 secs total energy = -362.64926412 Ry Harris-Foulkes estimate = -362.64943130 Ry estimated scf accuracy < 0.00238809 Ry iteration # 10 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.98E-06, avg # of iterations = 5.5 total cpu time spent up to now is 32.8 secs total energy = -362.64952744 Ry Harris-Foulkes estimate = -362.64962967 Ry estimated scf accuracy < 0.00069911 Ry iteration # 11 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.5 total cpu time spent up to now is 35.3 secs total energy = -362.64953124 Ry Harris-Foulkes estimate = -362.64957536 Ry estimated scf accuracy < 0.00030462 Ry iteration # 12 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 4.7 total cpu time spent up to now is 38.1 secs total energy = -362.64956152 Ry Harris-Foulkes estimate = -362.64957019 Ry estimated scf accuracy < 0.00006132 Ry iteration # 13 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 5.8 total cpu time spent up to now is 41.4 secs total energy = -362.64958206 Ry Harris-Foulkes estimate = -362.64958210 Ry estimated scf accuracy < 0.00000461 Ry iteration # 14 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 5.7 total cpu time spent up to now is 44.6 secs total energy = -362.64958344 Ry Harris-Foulkes estimate = -362.64958304 Ry estimated scf accuracy < 0.00000476 Ry iteration # 15 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 1.3 total cpu time spent up to now is 46.9 secs total energy = -362.64958295 Ry Harris-Foulkes estimate = -362.64958355 Ry estimated scf accuracy < 0.00000594 Ry iteration # 16 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 49.0 secs total energy = -362.64958219 Ry Harris-Foulkes estimate = -362.64958302 Ry estimated scf accuracy < 0.00000479 Ry iteration # 17 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 1.9 total cpu time spent up to now is 51.4 secs total energy = -362.64958233 Ry Harris-Foulkes estimate = -362.64958229 Ry estimated scf accuracy < 0.00000280 Ry iteration # 18 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 1.1 total cpu time spent up to now is 53.7 secs total energy = -362.64958184 Ry Harris-Foulkes estimate = -362.64958237 Ry estimated scf accuracy < 0.00000287 Ry iteration # 19 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 2.6 total cpu time spent up to now is 56.0 secs total energy = -362.64958173 Ry Harris-Foulkes estimate = -362.64958197 Ry estimated scf accuracy < 0.00000117 Ry iteration # 20 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 4.9 total cpu time spent up to now is 59.3 secs total energy = -362.64958208 Ry Harris-Foulkes estimate = -362.64958208 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 5.6 total cpu time spent up to now is 62.5 secs total energy = -362.64958205 Ry Harris-Foulkes estimate = -362.64958211 Ry estimated scf accuracy < 0.00000016 Ry iteration # 22 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 4.7 total cpu time spent up to now is 65.8 secs total energy = -362.64958208 Ry Harris-Foulkes estimate = -362.64958208 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 2.9 total cpu time spent up to now is 68.4 secs total energy = -362.64958208 Ry Harris-Foulkes estimate = -362.64958208 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 5.3 total cpu time spent up to now is 71.2 secs total energy = -362.64958208 Ry Harris-Foulkes estimate = -362.64958208 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 25 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.2 total cpu time spent up to now is 73.7 secs total energy = -362.64958208 Ry Harris-Foulkes estimate = -362.64958208 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 26 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.69E-12, avg # of iterations = 5.1 total cpu time spent up to now is 76.9 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -47.5623 -47.4813 -24.1460 -24.1201 -23.9755 -23.9645 -23.9484 -23.8861 -8.8270 -7.6851 -7.0435 -6.9590 3.3842 3.7467 4.2206 5.0971 5.1411 6.4610 6.5555 6.8962 8.0204 8.3276 8.4129 8.9160 10.9791 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -47.5510 -47.4704 -24.1299 -24.0934 -24.0684 -24.0201 -23.9608 -23.9416 -8.5220 -7.5173 -7.1815 -7.1015 3.7913 4.0605 4.5291 4.9227 4.9951 6.0925 6.8753 7.0011 7.0983 7.8790 7.8969 8.7293 11.1810 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -47.5349 -47.4549 -24.2613 -24.1895 -24.0593 -24.0514 -23.9497 -23.9389 -8.0422 -7.3894 -7.3037 -7.3015 4.3775 4.4764 4.8696 4.9054 5.3482 5.3914 5.9737 7.0930 7.1074 7.3624 7.3817 8.1821 11.2046 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -47.5236 -47.4440 -24.3758 -24.3073 -24.0298 -24.0158 -23.9480 -23.9337 -7.6469 -7.4565 -7.4419 -7.2773 4.4979 4.5911 4.9894 5.1604 5.3975 5.6536 6.2197 6.4072 6.4197 7.2556 7.4804 7.5463 11.5574 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -47.5620 -47.4815 -24.1358 -24.1160 -23.9788 -23.9665 -23.9589 -23.8868 -8.7204 -7.6986 -7.1387 -6.9986 3.5462 3.8868 4.4034 5.1134 5.1657 6.2691 6.5011 6.9155 7.7092 8.0549 8.2257 8.8023 11.0909 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -47.5508 -47.4705 -24.1277 -24.0936 -24.0604 -24.0208 -23.9667 -23.9466 -8.4297 -7.5147 -7.2708 -7.1340 3.9146 4.2110 4.5507 4.9154 5.2072 5.9853 6.5769 6.8575 7.0463 7.8250 7.8720 8.6301 11.2142 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -47.5348 -47.4550 -24.2642 -24.1931 -24.0545 -24.0444 -23.9535 -23.9411 -7.9948 -7.4573 -7.3148 -7.2749 4.4079 4.6000 4.6732 4.8595 5.4482 5.6678 5.7627 6.9208 7.1154 7.3359 7.4719 8.2584 11.1015 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -47.5235 -47.4440 -24.3787 -24.3097 -24.0283 -24.0136 -23.9473 -23.9332 -7.7362 -7.5535 -7.3288 -7.1924 4.3407 4.5674 4.8069 5.0068 5.4106 5.9048 6.2981 6.5531 6.6264 7.3332 7.4836 7.5146 11.3388 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -47.5617 -47.4818 -24.1239 -24.1022 -23.9926 -23.9815 -23.9573 -23.8880 -8.5217 -7.7820 -7.2366 -7.0737 3.7971 4.0865 4.7704 5.1123 5.2422 6.0599 6.3236 6.9199 7.1607 7.6888 8.0860 8.6006 11.2876 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -47.5505 -47.4708 -24.1230 -24.0877 -24.0608 -24.0154 -23.9792 -23.9517 -8.2575 -7.5800 -7.3567 -7.1928 4.1331 4.4357 4.6433 4.8673 5.5167 5.9211 6.1989 6.5987 6.8746 7.5920 7.9363 8.4718 11.3625 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -47.5347 -47.4551 -24.2668 -24.1998 -24.0478 -24.0336 -23.9597 -23.9442 -7.9079 -7.5560 -7.3135 -7.2718 4.4678 4.5852 4.7143 4.8653 5.3221 5.6238 6.0550 6.7302 6.9498 7.3458 7.6455 8.2720 11.0603 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -47.5235 -47.4440 -24.3817 -24.3144 -24.0251 -24.0107 -23.9468 -23.9324 -7.7953 -7.6583 -7.2139 -7.1268 4.1454 4.3224 4.8389 5.0202 5.4483 6.0644 6.1785 6.6655 7.0091 7.2551 7.4391 7.8431 11.0562 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -47.5614 -47.4820 -24.1185 -24.0806 -24.0153 -23.9911 -23.9530 -23.8891 -8.2599 -7.9916 -7.2463 -7.1563 4.0544 4.1639 5.0907 5.1084 5.5250 5.9654 6.0578 6.4573 7.0764 7.3463 8.1582 8.3647 11.4692 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -47.5503 -47.4709 -24.1174 -24.0806 -24.0679 -24.0048 -23.9941 -23.9546 -8.0280 -7.7877 -7.3382 -7.2596 4.3849 4.5226 4.7847 4.8363 5.6265 5.7990 6.2143 6.4672 6.7105 7.1243 8.1251 8.3134 11.5526 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -47.5346 -47.4552 -24.2676 -24.2054 -24.0451 -24.0224 -23.9662 -23.9460 -7.7963 -7.6708 -7.3082 -7.2791 4.5321 4.5947 4.6963 4.8621 5.3148 5.5789 6.2281 6.5262 7.0075 7.2489 7.8779 8.1258 11.1911 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -47.5235 -47.4440 -24.3830 -24.3186 -24.0227 -24.0081 -23.9469 -23.9321 -7.8117 -7.7312 -7.1406 -7.0991 4.0504 4.1258 4.9307 5.0067 5.6086 5.8635 6.3643 6.5971 7.0520 7.1589 7.7980 8.0037 10.9122 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -47.5618 -47.4816 -24.1278 -24.1195 -23.9842 -23.9673 -23.9577 -23.8877 -8.6296 -7.7343 -7.2205 -6.9963 3.5290 4.0994 4.5537 5.1268 5.1662 6.0815 6.6011 6.8929 7.4963 7.9605 8.1143 8.6916 11.0155 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -47.5506 -47.4706 -24.1231 -24.0963 -24.0603 -24.0241 -23.9603 -23.9529 -8.3490 -7.5368 -7.3437 -7.1353 3.8801 4.4282 4.5307 4.9512 5.3400 5.8462 6.6070 6.6829 7.0043 7.7959 7.8858 8.5105 11.2477 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -47.5348 -47.4550 -24.2664 -24.1915 -24.0582 -24.0409 -23.9526 -23.9421 -7.9492 -7.4864 -7.3310 -7.2775 4.3848 4.5881 4.6972 4.7605 5.4094 5.8103 5.8923 6.7286 7.0601 7.3733 7.5954 8.3051 11.0662 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -47.5235 -47.4440 -24.3812 -24.3084 -24.0303 -24.0131 -23.9452 -23.9331 -7.7965 -7.4685 -7.3959 -7.1419 4.1811 4.7791 4.7865 4.8109 5.1152 6.1903 6.3632 6.5724 6.7336 7.2728 7.5550 7.7021 11.1864 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -47.5616 -47.4818 -24.1227 -24.1170 -23.9913 -23.9729 -23.9538 -23.8888 -8.4634 -7.8453 -7.2629 -7.0436 3.6241 4.1979 4.8268 5.1032 5.2628 6.0550 6.4958 6.8946 7.3035 7.7055 7.9272 8.4747 11.1116 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -47.5505 -47.4708 -24.1167 -24.0969 -24.0694 -24.0170 -23.9663 -23.9526 -8.2017 -7.6445 -7.3663 -7.1744 3.9618 4.5529 4.5638 4.8455 5.6259 5.8624 6.4629 6.5584 7.0183 7.6359 7.8275 8.3150 11.3775 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -47.5347 -47.4551 -24.2668 -24.1949 -24.0555 -24.0386 -23.9547 -23.9424 -7.8666 -7.5522 -7.3381 -7.2904 4.3911 4.5097 4.5971 4.9047 5.2351 5.8488 6.1999 6.6358 7.0616 7.3103 7.7109 8.2878 11.0979 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -47.5235 -47.4440 -24.3822 -24.3103 -24.0294 -24.0124 -23.9455 -23.9323 -7.8165 -7.5651 -7.2901 -7.1196 4.0631 4.4390 4.8216 5.0091 5.0680 6.1597 6.3183 6.5145 7.0156 7.4718 7.5597 7.9710 11.0235 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -47.5614 -47.4820 -24.1261 -24.1071 -23.9887 -23.9880 -23.9487 -23.8895 -8.2461 -8.0402 -7.2343 -7.1190 3.8326 4.0427 5.0289 5.0658 5.5808 6.0170 6.3964 6.8473 7.1649 7.4211 7.9501 8.1922 11.3212 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -47.5503 -47.4709 -24.1136 -24.0908 -24.0804 -24.0103 -23.9755 -23.9495 -8.0079 -7.8290 -7.3310 -7.2346 4.1657 4.3913 4.6503 4.7318 5.8315 6.0368 6.3978 6.7308 6.8118 7.2379 7.9319 8.1255 11.5467 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -47.5346 -47.4551 -24.2653 -24.2005 -24.0521 -24.0357 -23.9577 -23.9424 -7.7613 -7.6483 -7.3287 -7.3111 4.4144 4.4600 4.6214 4.7741 5.3764 5.6656 6.4565 6.6893 7.0602 7.2015 7.8826 8.1275 11.2703 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -47.5235 -47.4440 -24.3812 -24.3142 -24.0263 -24.0117 -23.9467 -23.9324 -7.7897 -7.6672 -7.1808 -7.1452 4.0445 4.1831 4.8727 4.9278 5.4180 5.7937 6.3898 6.4781 7.2176 7.3787 7.9015 8.0904 11.0026 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -47.5614 -47.4819 -24.1308 -24.1254 -23.9879 -23.9654 -23.9490 -23.8893 -8.3598 -7.9614 -7.2483 -7.0477 3.5565 4.0584 4.9213 5.0652 5.4383 6.2347 6.6973 6.9122 7.3433 7.6439 7.7068 8.3043 10.9974 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -47.5504 -47.4708 -24.1143 -24.1003 -24.0810 -24.0174 -23.9573 -23.9499 -8.1039 -7.7534 -7.3474 -7.1821 3.8931 4.4108 4.5310 4.7208 5.9563 6.0064 6.6628 6.7111 7.0156 7.6360 7.6722 8.0467 11.4638 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -47.5346 -47.4551 -24.2648 -24.1922 -24.0607 -24.0461 -23.9497 -23.9409 -7.7920 -7.5601 -7.3717 -7.3206 4.3652 4.4088 4.4373 4.7980 5.3386 5.9087 6.4859 6.6690 7.0766 7.3683 7.7314 8.2470 11.2184 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -47.5235 -47.4440 -24.3807 -24.3082 -24.0314 -24.0150 -23.9449 -23.9334 -7.7929 -7.5055 -7.3442 -7.1441 4.0299 4.4826 4.6737 4.8299 5.1443 5.9887 6.3675 6.3975 7.2538 7.5959 7.7754 8.1467 11.0410 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -47.5613 -47.4820 -24.1414 -24.1256 -23.9789 -23.9701 -23.9432 -23.8894 -8.2238 -8.1073 -7.1992 -7.0886 3.6361 3.7976 4.9940 5.0096 5.7977 6.1878 6.7970 7.1251 7.2987 7.4938 7.6970 8.0180 11.0967 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -47.5503 -47.4709 -24.1180 -24.1004 -24.0848 -24.0146 -23.9612 -23.9420 -7.9780 -7.8836 -7.3094 -7.2157 3.9699 4.1349 4.5626 4.6124 6.1954 6.3332 6.6357 6.9185 7.0502 7.4289 7.6284 7.7944 11.4824 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -47.5346 -47.4551 -24.2616 -24.1942 -24.0608 -24.0502 -23.9498 -23.9385 -7.6997 -7.6112 -7.3709 -7.3606 4.3332 4.3414 4.4532 4.5827 5.5574 5.7932 6.7009 6.7678 7.1635 7.2770 7.8558 8.0927 11.4379 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -47.5234 -47.4439 -24.3779 -24.3093 -24.0305 -24.0162 -23.9471 -23.9336 -7.7276 -7.5809 -7.2632 -7.2119 4.0847 4.2668 4.6922 4.7677 5.3674 5.6611 6.3735 6.3963 7.4583 7.5632 8.0528 8.2087 11.1832 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -47.5613 -47.4820 -24.1543 -24.1327 -23.9712 -23.9633 -23.9388 -23.8888 -8.1948 -8.1657 -7.1605 -7.0832 3.5620 3.5923 4.9619 4.9875 6.1247 6.3551 6.8096 7.0623 7.4370 7.5592 7.7225 7.9542 10.9775 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -47.5503 -47.4709 -24.1277 -24.1040 -24.0809 -24.0184 -23.9545 -23.9362 -7.9476 -7.9288 -7.2848 -7.2144 3.8965 3.9282 4.5315 4.5340 6.5258 6.6964 6.7189 7.0322 7.1920 7.3861 7.4226 7.5806 11.4109 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -47.5346 -47.4551 -24.2587 -24.1904 -24.0651 -24.0600 -23.9456 -23.9367 -7.6326 -7.5842 -7.4207 -7.4000 4.2836 4.3262 4.3466 4.4053 5.7263 5.8427 6.7868 6.7952 7.3123 7.3696 7.8607 7.9960 11.6805 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -47.5234 -47.4439 -24.3748 -24.3068 -24.0324 -24.0192 -23.9482 -23.9346 -7.6419 -7.5312 -7.3158 -7.2950 4.1915 4.3309 4.5035 4.6018 5.4353 5.5334 6.3378 6.3755 7.6251 7.6424 8.1920 8.2663 11.4350 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -47.5569 -47.4776 -24.1288 -24.1006 -24.0210 -23.9821 -23.9564 -23.9293 -8.0828 -8.0373 -7.2329 -7.1847 3.9286 3.9738 4.7921 4.8318 6.0756 6.0949 6.8781 6.9184 7.0269 7.0555 7.9076 7.9178 11.4191 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -47.5279 -47.4484 -24.3328 -24.2672 -24.0354 -24.0281 -23.9479 -23.9393 -7.6974 -7.6475 -7.2970 -7.2479 4.2330 4.2572 4.7140 4.7410 5.5221 5.5528 6.5176 6.5675 7.2754 7.3066 8.0554 8.0676 11.2971 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -47.5639 -47.4827 -24.1538 -24.1236 -23.9749 -23.9600 -23.9337 -23.8694 -8.8968 -7.7084 -6.9897 -6.9335 3.2753 3.6714 4.1302 5.1361 5.1924 6.4496 6.4635 7.0089 8.2688 8.5192 8.5380 8.9612 10.8337 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -47.5220 -47.4425 -24.3907 -24.3235 -24.0258 -24.0100 -23.9499 -23.9326 -7.5115 -7.4579 -7.4411 -7.3852 4.5276 4.5462 5.3089 5.3246 5.3981 5.4070 6.2206 6.2820 6.6424 6.6648 7.5590 7.5618 11.8619 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -47.5279 -47.4484 -24.3328 -24.2672 -24.0354 -24.0281 -23.9479 -23.9393 -7.6974 -7.6475 -7.2970 -7.2479 4.2330 4.2572 4.7140 4.7410 5.5221 5.5528 6.5176 6.5675 7.2754 7.3066 8.0554 8.0676 11.2971 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -47.5569 -47.4776 -24.1288 -24.1006 -24.0210 -23.9821 -23.9564 -23.9293 -8.0828 -8.0373 -7.2329 -7.1847 3.9286 3.9738 4.7921 4.8318 6.0756 6.0949 6.8781 6.9184 7.0269 7.0555 7.9076 7.9178 11.4191 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -47.5425 -47.4631 -24.1871 -24.1331 -24.0567 -24.0196 -23.9862 -23.9546 -7.7885 -7.7867 -7.3334 -7.3320 4.6429 4.6468 4.8321 4.8530 5.3743 5.4233 6.2913 6.2973 7.0191 7.0303 8.1249 8.1352 11.4934 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -47.5425 -47.4631 -24.1871 -24.1331 -24.0567 -24.0196 -23.9862 -23.9546 -7.7885 -7.7867 -7.3334 -7.3320 4.6429 4.6468 4.8321 4.8530 5.3743 5.4233 6.2913 6.2973 7.0191 7.0303 8.1249 8.1352 11.4934 highest occupied, lowest unoccupied level (ev): 8.9160 10.9122 ! total energy = -362.64958208 Ry Harris-Foulkes estimate = -362.64958208 Ry estimated scf accuracy < 6.7E-10 Ry convergence has been achieved in 26 iterations EXX grid: 46645 G-vectors FFT dimensions: ( 54, 54, 36) EXX: now go back to refine exchange calculation total cpu time spent up to now is 79.6 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 4.69E-12, avg # of iterations = 19.2 total cpu time spent up to now is 119.6 secs total energy = -362.46247870 Ry Harris-Foulkes estimate = -362.51085324 Ry estimated scf accuracy < 0.05722951 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.2 total cpu time spent up to now is 131.6 secs total energy = -362.46007813 Ry Harris-Foulkes estimate = -362.53105462 Ry estimated scf accuracy < 0.17300678 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.2 total cpu time spent up to now is 142.4 secs total energy = -362.49400629 Ry Harris-Foulkes estimate = -362.49441030 Ry estimated scf accuracy < 0.00105444 Ry iteration # 4 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 2.3 total cpu time spent up to now is 150.8 secs total energy = -362.49411182 Ry Harris-Foulkes estimate = -362.49417826 Ry estimated scf accuracy < 0.00013543 Ry iteration # 5 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 4.5 total cpu time spent up to now is 162.1 secs total energy = -362.49420253 Ry Harris-Foulkes estimate = -362.49422281 Ry estimated scf accuracy < 0.00006741 Ry iteration # 6 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.1 total cpu time spent up to now is 169.0 secs total energy = -362.49419618 Ry Harris-Foulkes estimate = -362.49420541 Ry estimated scf accuracy < 0.00002431 Ry iteration # 7 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 4.3 total cpu time spent up to now is 179.2 secs total energy = -362.49420548 Ry Harris-Foulkes estimate = -362.49420582 Ry estimated scf accuracy < 0.00000160 Ry iteration # 8 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.7 total cpu time spent up to now is 187.1 secs total energy = -362.49420538 Ry Harris-Foulkes estimate = -362.49420563 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 4.4 total cpu time spent up to now is 197.2 secs total energy = -362.49420552 Ry Harris-Foulkes estimate = -362.49420552 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.02E-11, avg # of iterations = 4.8 total cpu time spent up to now is 206.3 secs total energy = -362.49420553 Ry Harris-Foulkes estimate = -362.49420553 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 3.6 total cpu time spent up to now is 215.3 secs total energy = -362.49420553 Ry Harris-Foulkes estimate = -362.49420553 Ry estimated scf accuracy < 5.1E-09 Ry iteration # 12 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 224.2 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -52.9877 -52.8989 -28.0110 -27.9657 -27.8508 -27.7820 -27.7605 -27.7222 -12.1038 -10.9234 -10.2204 -10.1388 1.4197 1.8444 2.3834 3.1426 3.1840 4.6258 4.7034 5.0950 6.3090 6.6477 6.7377 7.2133 12.2772 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.0163 -52.9218 -28.0188 -27.9792 -27.9717 -27.9069 -27.8262 -27.8105 -11.7520 -10.6855 -10.3022 -10.2157 1.8719 2.1861 2.7978 3.1353 3.2233 4.2743 5.1065 5.2054 5.3821 6.2288 6.2475 7.1614 12.4489 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.0133 -52.9187 -28.1715 -28.0882 -27.9835 -27.9352 -27.8523 -27.8083 -11.2379 -10.5017 -10.4131 -10.3721 2.5579 2.6107 3.1278 3.1449 3.5095 3.7505 4.2614 5.3326 5.4141 5.7259 5.7672 6.7341 12.4129 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.0030 -52.9099 -28.2736 -28.1980 -27.9938 -27.9022 -27.8706 -27.7869 -10.7956 -10.5644 -10.4927 -10.3989 2.6450 2.7595 3.1639 3.4300 3.5903 3.8748 4.6520 4.6625 4.7745 5.8421 5.9297 5.9850 12.7175 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.0155 -52.9329 -28.0321 -27.9972 -27.8777 -27.8270 -27.8235 -27.7655 -11.9553 -10.8928 -10.2867 -10.1554 1.6376 2.0375 2.5919 3.1891 3.2289 4.5216 4.7173 5.1861 6.0369 6.4102 6.5860 7.1478 12.3585 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.0289 -52.9366 -28.0290 -27.9944 -27.9850 -27.9170 -27.8507 -27.8440 -11.6342 -10.6632 -10.3875 -10.2461 2.0357 2.3741 2.7952 3.1528 3.4842 4.1673 4.8468 5.1008 5.2900 6.1979 6.2554 7.0623 12.4595 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.0111 -52.9185 -28.1661 -28.0860 -27.9831 -27.9250 -27.8634 -27.8111 -11.1823 -10.5771 -10.4111 -10.3790 2.5906 2.7644 2.9198 3.0906 3.6157 3.9636 4.1075 5.1453 5.3834 5.7113 5.8825 6.7658 12.3147 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -52.9949 -52.9049 -28.2614 -28.1925 -27.9908 -27.8940 -27.8622 -27.7784 -10.8892 -10.6571 -10.4234 -10.3109 2.4592 2.7174 3.0168 3.2379 3.6435 4.1359 4.5534 4.8222 5.0930 5.7696 5.9113 6.0525 12.4834 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.0488 -52.9644 -28.0558 -28.0208 -27.9045 -27.8882 -27.8857 -27.8105 -11.7067 -10.9326 -10.3642 -10.1971 1.9536 2.2666 2.9826 3.2212 3.3566 4.3853 4.6422 5.2717 5.5259 6.0851 6.4623 6.9884 12.5437 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.0468 -52.9555 -28.0469 -28.0115 -28.0013 -27.9355 -27.8908 -27.8770 -11.4252 -10.6996 -10.4760 -10.2947 2.3105 2.6266 2.8980 3.1454 3.7845 4.1870 4.4682 4.8554 5.1399 5.9949 6.3465 6.9141 12.5789 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.0112 -52.9187 -28.1590 -28.0856 -27.9807 -27.9190 -27.8785 -27.8200 -11.0794 -10.6841 -10.4237 -10.3888 2.6593 2.8350 2.9333 3.0908 3.5275 3.7987 4.4153 4.9698 5.2026 5.7329 6.0591 6.7334 12.2717 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -52.9797 -52.8894 -28.2421 -28.1766 -27.9735 -27.8762 -27.8449 -27.7570 -10.9685 -10.7880 -10.3400 -10.2609 2.2433 2.4552 3.0602 3.2460 3.6491 4.3114 4.3760 4.9208 5.4299 5.6451 5.8474 6.3235 12.2193 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.0698 -52.9786 -28.0721 -28.0194 -27.9466 -27.9238 -27.9015 -27.8342 -11.4090 -11.1288 -10.3597 -10.2616 2.2417 2.3468 3.2210 3.2457 3.7845 4.2783 4.4590 4.8571 5.4753 5.7599 6.5481 6.7671 12.7299 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.0590 -52.9658 -28.0574 -28.0241 -28.0147 -27.9361 -27.9254 -27.8921 -11.1646 -10.9081 -10.4465 -10.3574 2.5937 2.7180 3.0727 3.1463 3.8620 4.0632 4.5149 4.7594 5.0212 5.5178 6.5550 6.7584 12.7640 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.0150 -52.9212 -28.1571 -28.0905 -27.9787 -27.9235 -27.8885 -27.8324 -10.9473 -10.8064 -10.4312 -10.3946 2.7388 2.8173 2.9638 3.1818 3.4334 3.7438 4.4917 4.7714 5.3490 5.6332 6.3072 6.5708 12.3681 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -52.9633 -52.8702 -28.2253 -28.1562 -27.9474 -27.8539 -27.8256 -27.7347 -11.0023 -10.8958 -10.3056 -10.2483 2.1360 2.2292 3.1628 3.2495 3.7606 4.0348 4.5750 4.8199 5.4135 5.5028 6.1999 6.4168 12.1026 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.0164 -52.9503 -28.0299 -28.0182 -27.8791 -27.8755 -27.8136 -27.7787 -11.8549 -10.9026 -10.3451 -10.1617 1.5773 2.2863 2.7495 3.2334 3.2366 4.4306 4.8283 5.2085 5.7932 6.3076 6.4793 7.0822 12.2708 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.0316 -52.9450 -28.0262 -28.0126 -27.9926 -27.9123 -27.8739 -27.8494 -11.5439 -10.6688 -10.4569 -10.2560 1.9665 2.6285 2.7466 3.2375 3.6405 4.0425 4.8626 4.9706 5.2519 6.1492 6.2798 6.9520 12.4773 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.0082 -52.9196 -28.1587 -28.0824 -27.9907 -27.9119 -27.8774 -27.8120 -11.1312 -10.6203 -10.4133 -10.4076 2.5311 2.8352 2.8909 2.9784 3.6064 4.0287 4.2979 4.9413 5.3684 5.7011 6.0135 6.7802 12.2814 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -52.9872 -52.9044 -28.2470 -28.1922 -27.9920 -27.8871 -27.8559 -27.7776 -10.9718 -10.5352 -10.5205 -10.2834 2.2730 2.9172 3.0127 3.0407 3.3327 4.3755 4.6444 4.8045 5.2527 5.7169 5.9441 6.2038 12.3336 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.0362 -52.9689 -28.0496 -28.0428 -27.9106 -27.8840 -27.8502 -27.8040 -11.6596 -10.9855 -10.3766 -10.1836 1.7131 2.3878 2.9886 3.2291 3.4183 4.4641 4.7883 5.2417 5.6152 6.0663 6.3252 6.9083 12.3483 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.0434 -52.9584 -28.0376 -28.0276 -28.0134 -27.9203 -27.8923 -27.8750 -11.3731 -10.7597 -10.4785 -10.2845 2.0740 2.7507 2.7779 3.1459 3.9213 4.1547 4.7165 4.8409 5.2986 6.0059 6.2551 6.7754 12.5881 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.0103 -52.9217 -28.1523 -28.0800 -27.9956 -27.9224 -27.8827 -27.8222 -11.0353 -10.6948 -10.4362 -10.4219 2.5380 2.7383 2.7864 3.2204 3.3495 4.0672 4.5741 4.8790 5.3527 5.6808 6.1289 6.7349 12.3000 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -52.9776 -52.8939 -28.2313 -28.1804 -27.9814 -27.8772 -27.8475 -27.7645 -11.0127 -10.6709 -10.4105 -10.2851 2.1412 2.5936 3.0235 3.2135 3.2643 4.3697 4.5373 4.7684 5.5110 5.8520 5.9496 6.4124 12.1954 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.0598 -52.9756 -28.0826 -28.0503 -27.9156 -27.9031 -27.8841 -27.8197 -11.4049 -11.1823 -10.3427 -10.2288 1.9900 2.2256 3.1477 3.1781 3.8488 4.3345 4.7970 5.2270 5.5432 5.7857 6.3799 6.6385 12.5591 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.0561 -52.9656 -28.0567 -28.0424 -28.0224 -27.9257 -27.9076 -27.8891 -11.1499 -10.9553 -10.4338 -10.3305 2.3338 2.5841 2.8851 2.9905 4.1115 4.3410 4.7096 5.0577 5.1146 5.5956 6.3876 6.5939 12.7595 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.0165 -52.9244 -28.1516 -28.0852 -27.9940 -27.9462 -27.8808 -27.8352 -10.9131 -10.7929 -10.4531 -10.4248 2.5969 2.6601 2.8297 3.0169 3.5480 3.8776 4.7397 4.9795 5.4034 5.6047 6.3109 6.5681 12.4383 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -52.9701 -52.8793 -28.2248 -28.1616 -27.9625 -27.8690 -27.8371 -27.7500 -10.9859 -10.8164 -10.3418 -10.3080 2.1239 2.2923 3.0733 3.1335 3.5947 3.9896 4.5940 4.7175 5.6389 5.7351 6.3016 6.4924 12.1846 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.0306 -52.9656 -28.0652 -28.0563 -27.9033 -27.8660 -27.8341 -27.7901 -11.5653 -11.0992 -10.3543 -10.1923 1.6005 2.2464 3.0149 3.1783 3.6824 4.6141 5.0195 5.2865 5.6664 6.0176 6.0466 6.7570 12.2427 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.0442 -52.9603 -28.0529 -28.0437 -28.0130 -27.9124 -27.8893 -27.8720 -11.2755 -10.8725 -10.4489 -10.2919 1.9712 2.6049 2.7302 2.9711 4.2950 4.3338 4.9152 4.9896 5.3582 6.0076 6.0764 6.5294 12.6195 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.0140 -52.9256 -28.1472 -28.0727 -28.0118 -27.9495 -27.8783 -27.8309 -10.9535 -10.7178 -10.4645 -10.4574 2.4734 2.6226 2.6263 3.0281 3.5171 4.1391 4.8903 4.9068 5.4183 5.7478 6.1522 6.6809 12.3967 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -52.9785 -52.8941 -28.2255 -28.1760 -27.9849 -27.8840 -27.8516 -27.7692 -10.9989 -10.5860 -10.5048 -10.3295 2.1024 2.6707 2.7760 3.0168 3.3638 4.1953 4.5995 4.6488 5.7814 5.9349 6.1809 6.5460 12.2213 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.0412 -52.9594 -28.0942 -28.0631 -27.8819 -27.8606 -27.8499 -27.7852 -11.4070 -11.2675 -10.3101 -10.2108 1.7236 1.9459 3.0735 3.0966 4.1003 4.5078 5.1734 5.4920 5.6422 5.7930 6.1334 6.4844 12.3336 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.0503 -52.9602 -28.0732 -28.0615 -28.0035 -27.9114 -27.8872 -27.8733 -11.1330 -11.0232 -10.4073 -10.3122 2.0772 2.2895 2.7677 2.8274 4.5028 4.6809 4.9674 5.2603 5.3531 5.7344 6.0925 6.2877 12.6981 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.0203 -52.9281 -28.1454 -28.0751 -28.0156 -27.9759 -27.8751 -27.8410 -10.8544 -10.7691 -10.4948 -10.4690 2.4799 2.5176 2.6323 2.7624 3.7632 4.0178 5.0055 5.0978 5.5591 5.7051 6.2699 6.5177 12.5893 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -52.9817 -52.8906 -28.2296 -28.1649 -27.9819 -27.8927 -27.8535 -27.7714 -10.9167 -10.7143 -10.4274 -10.3940 2.1686 2.3863 2.8338 2.9347 3.5677 3.8607 4.5999 4.6662 5.9344 5.9502 6.4509 6.5995 12.3498 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.0253 -52.9370 -28.0973 -28.0595 -27.8460 -27.8336 -27.8117 -27.7511 -11.3898 -11.3625 -10.2870 -10.2124 1.6047 1.6689 3.0219 3.0475 4.4417 4.6552 5.2223 5.4658 5.7059 5.8068 6.1348 6.3645 12.2349 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.0449 -52.9521 -28.0880 -28.0673 -27.9822 -27.9020 -27.8742 -27.8531 -11.1071 -11.0903 -10.3854 -10.3095 1.9725 2.0225 2.7253 2.7296 4.8077 4.9901 5.1360 5.4902 5.5025 5.7619 5.8127 5.9573 12.6344 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.0240 -52.9301 -28.1414 -28.0651 -28.0317 -27.9982 -27.8718 -27.8462 -10.7990 -10.7468 -10.5436 -10.4988 2.4269 2.4501 2.5294 2.5648 3.9365 4.0627 5.0935 5.1517 5.7788 5.8495 6.2335 6.3880 12.8216 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -52.9914 -52.8975 -28.2372 -28.1639 -27.9944 -27.9107 -27.8653 -27.7868 -10.8086 -10.6516 -10.5090 -10.4832 2.2967 2.4890 2.5851 2.7299 3.6300 3.7310 4.5904 4.6620 6.0766 6.1135 6.5840 6.6561 12.5946 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.3905 -42.3019 -19.2787 -19.2650 -19.1385 -19.1106 -19.0749 -19.0301 -3.4335 -3.3880 -2.4007 -2.3512 7.9810 8.0232 8.9368 8.9703 10.2371 10.2657 11.3780 11.4012 11.5915 11.6224 12.4881 12.5036 15.6215 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.3557 -42.2669 -19.4986 -19.4277 -19.1853 -19.1624 -19.0844 -19.0593 -2.9391 -2.8871 -2.4521 -2.4014 7.9814 8.0010 8.8554 8.8779 9.9082 9.9324 11.0111 11.0649 11.6525 11.6824 12.7761 12.7889 15.3548 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.3991 -42.3079 -19.3100 -19.2892 -19.1037 -19.0886 -19.0304 -18.9482 -4.4630 -2.9251 -2.0972 -2.0370 7.1568 7.6307 7.8518 9.5547 9.6150 10.7665 10.7822 11.6082 13.2211 13.4672 13.5004 13.8286 14.8228 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.3486 -42.2597 -19.5671 -19.4937 -19.1780 -19.1343 -19.0928 -19.0480 -2.6900 -2.6479 -2.6325 -2.5889 8.6241 8.6583 9.1684 9.1806 9.6638 9.6896 10.6062 10.6192 10.8412 10.9123 12.1469 12.1561 16.2395 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.3557 -42.2669 -19.4986 -19.4277 -19.1853 -19.1624 -19.0844 -19.0593 -2.9391 -2.8871 -2.4521 -2.4014 7.9814 8.0010 8.8554 8.8779 9.9082 9.9324 11.0111 11.0649 11.6525 11.6824 12.7761 12.7889 15.3548 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.3905 -42.3019 -19.2787 -19.2650 -19.1385 -19.1106 -19.0749 -19.0301 -3.4335 -3.3880 -2.4007 -2.3512 7.9810 8.0232 8.9368 8.9703 10.2371 10.2657 11.3780 11.4012 11.5915 11.6224 12.4881 12.5036 15.6215 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.3732 -42.2845 -19.3261 -19.2783 -19.1907 -19.1594 -19.1089 -19.0987 -3.0943 -3.0924 -2.4901 -2.4874 8.5401 8.5583 9.0021 9.0459 9.7368 9.7871 10.4879 10.4943 11.5475 11.5714 12.7588 12.7713 15.6671 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.3732 -42.2845 -19.3261 -19.2783 -19.1907 -19.1594 -19.1089 -19.0987 -3.0943 -3.0924 -2.4901 -2.4874 8.5401 8.5583 9.0021 9.0459 9.7368 9.7871 10.4879 10.4943 11.5475 11.5714 12.7588 12.7713 15.6671 highest occupied, lowest unoccupied level (ev): 7.2133 12.1026 ! total energy = -362.49420553 Ry Harris-Foulkes estimate = -362.49420553 Ry estimated scf accuracy < 1.6E-10 Ry convergence has been achieved in 12 iterations total energy = -362.49688875 Ry Harris-Foulkes estimate = -362.49688875 Ry est. exchange err (dexx) = 0.00268322 Ry - averaged Fock potential = 26.46211255 Ry + Fock energy (full) = -13.23956565 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 227.3 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 11.9 total cpu time spent up to now is 254.5 secs total energy = -362.49679028 Ry Harris-Foulkes estimate = -362.49754671 Ry estimated scf accuracy < 0.00090448 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 4.2 total cpu time spent up to now is 266.3 secs total energy = -362.49683021 Ry Harris-Foulkes estimate = -362.49791562 Ry estimated scf accuracy < 0.00261780 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 4.2 total cpu time spent up to now is 277.0 secs total energy = -362.49730716 Ry Harris-Foulkes estimate = -362.49730892 Ry estimated scf accuracy < 0.00000364 Ry iteration # 4 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 287.3 secs total energy = -362.49730905 Ry Harris-Foulkes estimate = -362.49730919 Ry estimated scf accuracy < 0.00000032 Ry iteration # 5 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 4.8 total cpu time spent up to now is 298.8 secs total energy = -362.49730918 Ry Harris-Foulkes estimate = -362.49730920 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 4.6 total cpu time spent up to now is 309.1 secs total energy = -362.49730919 Ry Harris-Foulkes estimate = -362.49730919 Ry estimated scf accuracy < 6.1E-09 Ry iteration # 7 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 5.4 total cpu time spent up to now is 320.4 secs total energy = -362.49730919 Ry Harris-Foulkes estimate = -362.49730919 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 8 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.92E-12, avg # of iterations = 3.7 total cpu time spent up to now is 329.0 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0698 -52.9775 -28.0734 -28.0271 -27.9102 -27.8483 -27.8250 -27.7860 -12.1206 -10.9409 -10.2423 -10.1581 1.4005 1.8241 2.3811 3.1230 3.1685 4.6043 4.6815 5.0693 6.2866 6.6291 6.7179 7.1989 12.2559 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.0974 -53.0014 -28.0815 -28.0432 -28.0364 -27.9675 -27.8903 -27.8719 -11.7606 -10.6954 -10.3152 -10.2275 1.8537 2.1656 2.7873 3.1252 3.2153 4.2625 5.0900 5.1863 5.3716 6.2153 6.2348 7.1445 12.4300 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.0966 -53.0008 -28.2370 -28.1528 -28.0478 -28.0024 -27.9157 -27.8743 -11.2376 -10.5026 -10.4153 -10.3725 2.5397 2.5938 3.1244 3.1411 3.5077 3.7448 4.2628 5.3187 5.4008 5.7219 5.7638 6.7266 12.4019 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.0888 -52.9940 -28.3437 -28.2673 -28.0602 -27.9677 -27.9374 -27.8523 -10.7894 -10.5585 -10.4848 -10.3939 2.6448 2.7553 3.1527 3.4313 3.5840 3.8723 4.6391 4.6509 4.7753 5.8444 5.9355 5.9905 12.7105 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.0976 -53.0101 -28.0948 -28.0574 -27.9394 -27.8898 -27.8869 -27.8281 -11.9705 -10.9089 -10.3041 -10.1716 1.6197 2.0193 2.5890 3.1672 3.2111 4.5042 4.6982 5.1584 6.0197 6.3930 6.5713 7.1347 12.3363 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1105 -53.0168 -28.0925 -28.0597 -28.0486 -27.9794 -27.9154 -27.9061 -11.6420 -10.6717 -10.3969 -10.2557 2.0193 2.3573 2.7849 3.1434 3.4777 4.1541 4.8385 5.0848 5.2742 6.1873 6.2450 7.0480 12.4425 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.0942 -53.0010 -28.2307 -28.1506 -28.0475 -27.9925 -27.9272 -27.8781 -11.1829 -10.5780 -10.4136 -10.3808 2.5746 2.7497 2.9134 3.0863 3.6103 3.9622 4.1025 5.1367 5.3725 5.7071 5.8778 6.7559 12.3021 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0798 -52.9887 -28.3298 -28.2610 -28.0561 -27.9587 -27.9289 -27.8436 -10.8850 -10.6510 -10.4200 -10.3087 2.4625 2.7180 3.0019 3.2255 3.6401 4.1312 4.5392 4.8150 5.0937 5.7717 5.9120 6.0508 12.4762 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1315 -53.0432 -28.1203 -28.0827 -27.9699 -27.9528 -27.9475 -27.8740 -11.7185 -10.9453 -10.3751 -10.2078 1.9396 2.2531 2.9763 3.1981 3.3416 4.3728 4.6314 5.2462 5.5179 6.0643 6.4530 6.9805 12.5180 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1298 -53.0367 -28.1121 -28.0772 -28.0670 -27.9994 -27.9563 -27.9410 -11.4312 -10.7067 -10.4805 -10.2999 2.2977 2.6144 2.8895 3.1370 3.7778 4.1761 4.4610 4.8422 5.1273 5.9881 6.3377 6.9027 12.5633 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.0947 -53.0015 -28.2241 -28.1503 -28.0457 -27.9868 -27.9427 -27.8873 -11.0809 -10.6850 -10.4265 -10.3910 2.6492 2.8256 2.9283 3.0789 3.5200 3.7940 4.4059 4.9663 5.1973 5.7276 6.0532 6.7220 12.2574 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0639 -52.9727 -28.3091 -28.2435 -28.0377 -27.9401 -27.9115 -27.8227 -10.9674 -10.7851 -10.3422 -10.2620 2.2450 2.4564 3.0463 3.2299 3.6423 4.3063 4.3607 4.9159 5.4263 5.6443 5.8399 6.3141 12.2117 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1531 -53.0593 -28.1382 -28.0836 -28.0119 -27.9898 -27.9663 -27.8990 -11.4185 -11.1388 -10.3668 -10.2678 2.2316 2.3356 3.1982 3.2256 3.7837 4.2734 4.4507 4.8557 5.4500 5.7367 6.5424 6.7626 12.7027 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1433 -53.0479 -28.1240 -28.0903 -28.0822 -28.0023 -27.9917 -27.9575 -11.1689 -10.9131 -10.4485 -10.3592 2.5841 2.7077 3.0670 3.1398 3.8530 4.0558 4.5050 4.7491 5.0130 5.5131 6.5469 6.7499 12.7470 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.0990 -53.0036 -28.2228 -28.1552 -28.0442 -27.9912 -27.9526 -27.8987 -10.9491 -10.8076 -10.4342 -10.3967 2.7338 2.8129 2.9535 3.1727 3.4217 3.7348 4.4851 4.7650 5.3469 5.6290 6.2978 6.5599 12.3554 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0482 -52.9537 -28.2926 -28.2225 -28.0126 -27.9180 -27.8935 -27.8014 -11.0035 -10.8954 -10.3109 -10.2516 2.1370 2.2298 3.1495 3.2361 3.7490 4.0236 4.5679 4.8141 5.4063 5.4976 6.1882 6.4039 12.0933 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1012 -53.0266 -28.0951 -28.0783 -27.9417 -27.9380 -27.8811 -27.8407 -11.8680 -10.9169 -10.3588 -10.1765 1.5602 2.2724 2.7455 3.2115 3.2207 4.4178 4.8102 5.1824 5.7822 6.2898 6.4670 7.0689 12.2493 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1138 -53.0259 -28.0908 -28.0760 -28.0576 -27.9769 -27.9370 -27.9147 -11.5511 -10.6764 -10.4630 -10.2655 1.9500 2.6159 2.7369 3.2284 3.6358 4.0283 4.8482 4.9661 5.2366 6.1369 6.2686 6.9401 12.4621 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.0905 -53.0032 -28.2225 -28.1477 -28.0544 -27.9788 -27.9418 -27.8803 -11.1327 -10.6216 -10.4160 -10.4102 2.5140 2.8289 2.8867 2.9662 3.5960 4.0275 4.2932 4.9373 5.3559 5.6968 6.0070 6.7686 12.2683 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0710 -52.9886 -28.3137 -28.2612 -28.0558 -27.9517 -27.9222 -27.8436 -10.9696 -10.5318 -10.5163 -10.2849 2.2763 2.9126 2.9988 3.0378 3.3205 4.3598 4.6305 4.8092 5.2502 5.7152 5.9409 6.1991 12.3275 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1209 -53.0461 -28.1156 -28.1034 -27.9722 -27.9505 -27.9170 -27.8655 -11.6708 -10.9974 -10.3863 -10.1954 1.6959 2.3762 2.9791 3.2046 3.4103 4.4542 4.7770 5.2213 5.6022 6.0492 6.3159 6.9001 12.3254 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1264 -53.0396 -28.1014 -28.0938 -28.0785 -27.9854 -27.9569 -27.9406 -11.3790 -10.7657 -10.4823 -10.2912 2.0586 2.7400 2.7688 3.1381 3.9143 4.1449 4.7075 4.8316 5.2856 5.9968 6.2454 6.7666 12.5725 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.0926 -53.0050 -28.2166 -28.1455 -28.0592 -27.9876 -27.9479 -27.8899 -11.0378 -10.6968 -10.4396 -10.4253 2.5243 2.7301 2.7817 3.2102 3.3380 4.0633 4.5673 4.8745 5.3427 5.6750 6.1210 6.7217 12.2873 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0605 -52.9778 -28.2973 -28.2482 -28.0438 -27.9412 -27.9126 -27.8310 -11.0132 -10.6703 -10.4120 -10.2890 2.1427 2.5905 3.0081 3.2056 3.2529 4.3562 4.5270 4.7630 5.5020 5.8477 5.9424 6.4019 12.1895 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1430 -53.0549 -28.1474 -28.1126 -27.9807 -27.9684 -27.9494 -27.8826 -11.4144 -11.1924 -10.3509 -10.2368 1.9761 2.2128 3.1301 3.1553 3.8458 4.3294 4.7895 5.2213 5.5196 5.7636 6.3756 6.6355 12.5333 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1400 -53.0474 -28.1226 -28.1077 -28.0888 -27.9918 -27.9739 -27.9544 -11.1542 -10.9601 -10.4368 -10.3334 2.3215 2.5723 2.8772 2.9821 4.1041 4.3354 4.7002 5.0476 5.1050 5.5894 6.3806 6.5874 12.7403 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.0997 -53.0065 -28.2171 -28.1499 -28.0582 -28.0113 -27.9453 -27.9011 -10.9159 -10.7955 -10.4570 -10.4281 2.5903 2.6548 2.8170 3.0022 3.5415 3.8735 4.7309 4.9689 5.3989 5.5981 6.3002 6.5556 12.4267 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0531 -52.9619 -28.2911 -28.2274 -28.0249 -27.9315 -27.9021 -27.8154 -10.9892 -10.8187 -10.3483 -10.3131 2.1234 2.2900 3.0584 3.1188 3.5880 3.9831 4.5793 4.7052 5.6253 5.7245 6.2887 6.4776 12.1793 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1166 -53.0431 -28.1316 -28.1175 -27.9663 -27.9336 -27.9038 -27.8511 -11.5746 -11.1097 -10.3633 -10.2030 1.5846 2.2334 3.0041 3.1543 3.6793 4.6035 5.0121 5.2720 5.6521 6.0137 6.0302 6.7491 12.2206 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1277 -53.0418 -28.1168 -28.1096 -28.0784 -27.9781 -27.9546 -27.9387 -11.2807 -10.8774 -10.4526 -10.2981 1.9558 2.5929 2.7215 2.9619 4.2837 4.3315 4.9055 4.9810 5.3481 5.9958 6.0680 6.5242 12.5948 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.0960 -53.0082 -28.2117 -28.1385 -28.0741 -28.0133 -27.9428 -27.8974 -10.9573 -10.7212 -10.4688 -10.4620 2.4579 2.6157 2.6207 3.0122 3.5108 4.1378 4.8819 4.8962 5.4076 5.7382 6.1434 6.6659 12.3864 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0603 -52.9771 -28.2909 -28.2432 -28.0455 -27.9463 -27.9151 -27.8349 -11.0024 -10.5893 -10.5080 -10.3359 2.1018 2.6646 2.7654 3.0025 3.3541 4.1903 4.5850 4.6331 5.7645 5.9211 6.1746 6.5325 12.2185 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1250 -53.0383 -28.1582 -28.1249 -27.9472 -27.9284 -27.9155 -27.8472 -11.4158 -11.2776 -10.3199 -10.2199 1.7070 1.9290 3.0587 3.0755 4.0987 4.5022 5.1680 5.4825 5.6240 5.7750 6.1278 6.4795 12.3102 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1339 -53.0418 -28.1390 -28.1253 -28.0695 -27.9770 -27.9542 -27.9389 -11.1371 -11.0281 -10.4117 -10.3165 2.0624 2.2747 2.7591 2.8175 4.4958 4.6772 4.9609 5.2497 5.3422 5.7231 6.0869 6.2844 12.6726 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1028 -53.0095 -28.2108 -28.1397 -28.0780 -28.0396 -27.9387 -27.9060 -10.8586 -10.7734 -10.5003 -10.4735 2.4695 2.5096 2.6211 2.7466 3.7589 4.0162 4.9919 5.0837 5.5506 5.6947 6.2589 6.5041 12.5794 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0629 -52.9713 -28.2951 -28.2301 -28.0413 -27.9525 -27.9154 -27.8339 -10.9238 -10.7199 -10.4350 -10.4021 2.1648 2.3799 2.8201 2.9202 3.5610 3.8556 4.5813 4.6501 5.9095 5.9278 6.4378 6.5831 12.3507 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1097 -53.0178 -28.1613 -28.1226 -27.9120 -27.9041 -27.8795 -27.8149 -11.3982 -11.3710 -10.2982 -10.2212 1.5894 1.6499 3.0043 3.0342 4.4405 4.6494 5.2265 5.4701 5.6839 5.7888 6.1222 6.3536 12.2109 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1287 -53.0339 -28.1538 -28.1310 -28.0481 -27.9674 -27.9421 -27.9191 -11.1119 -11.0944 -10.3914 -10.3140 1.9572 2.0053 2.7152 2.7208 4.8000 4.9832 5.1342 5.4870 5.4879 5.7530 5.8006 5.9529 12.6089 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1065 -53.0109 -28.2072 -28.1298 -28.0930 -28.0615 -27.9349 -27.9107 -10.8046 -10.7516 -10.5503 -10.5037 2.4144 2.4338 2.5222 2.5525 3.9335 4.0615 5.0756 5.1355 5.7673 5.8351 6.2241 6.3762 12.8118 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0717 -52.9766 -28.3026 -28.2285 -28.0520 -27.9686 -27.9252 -27.8469 -10.8188 -10.6600 -10.5187 -10.4917 2.2893 2.4795 2.5723 2.7170 3.6234 3.7248 4.5702 4.6452 6.0427 6.0805 6.5707 6.6406 12.5997 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.4871 -42.3964 -19.3661 -19.3554 -19.2270 -19.1992 -19.1650 -19.1164 -3.4193 -3.3726 -2.3857 -2.3350 7.9749 8.0182 8.9347 8.9693 10.2398 10.2689 11.3832 11.4075 11.5911 11.6229 12.5002 12.5158 15.5655 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4526 -42.3616 -19.5827 -19.5105 -19.2786 -19.2514 -19.1761 -19.1461 -2.9235 -2.8703 -2.4382 -2.3863 7.9836 8.0030 8.8546 8.8780 9.9015 9.9271 11.0126 11.0674 11.6584 11.6895 12.7920 12.8049 15.3003 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.4956 -42.4024 -19.3974 -19.3784 -19.1935 -19.1791 -19.1190 -19.0348 -4.4480 -2.9092 -2.0824 -2.0207 7.1528 7.6390 7.8388 9.5442 9.6058 10.7805 10.7962 11.6204 13.2371 13.4876 13.5209 13.8461 14.7596 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4455 -42.3545 -19.6508 -19.5757 -19.2722 -19.2231 -19.1849 -19.1345 -2.6743 -2.6342 -2.6153 -2.5737 8.6194 8.6539 9.1672 9.1789 9.6664 9.6923 10.6165 10.6298 10.8370 10.9096 12.1601 12.1693 16.1859 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4526 -42.3616 -19.5827 -19.5105 -19.2786 -19.2514 -19.1761 -19.1461 -2.9235 -2.8703 -2.4382 -2.3863 7.9836 8.0030 8.8546 8.8780 9.9015 9.9271 11.0126 11.0674 11.6584 11.6895 12.7920 12.8049 15.3003 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.4871 -42.3964 -19.3661 -19.3554 -19.2270 -19.1992 -19.1650 -19.1164 -3.4193 -3.3726 -2.3857 -2.3350 7.9749 8.0182 8.9347 8.9693 10.2398 10.2689 11.3832 11.4075 11.5911 11.6229 12.5002 12.5158 15.5655 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4699 -42.3791 -19.4116 -19.3652 -19.2797 -19.2498 -19.1949 -19.1900 -3.0794 -3.0777 -2.4746 -2.4717 8.5407 8.5592 8.9976 9.0426 9.7328 9.7844 10.4937 10.5008 11.5473 11.5714 12.7729 12.7855 15.6115 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4699 -42.3791 -19.4116 -19.3652 -19.2797 -19.2498 -19.1949 -19.1900 -3.0794 -3.0777 -2.4746 -2.4717 8.5407 8.5592 8.9976 9.0426 9.7328 9.7844 10.4937 10.5008 11.5473 11.5714 12.7729 12.7855 15.6115 highest occupied, lowest unoccupied level (ev): 7.1989 12.0933 ! total energy = -362.49730919 Ry Harris-Foulkes estimate = -362.49730919 Ry estimated scf accuracy < 5.0E-10 Ry convergence has been achieved in 8 iterations total energy = -362.49739265 Ry Harris-Foulkes estimate = -362.49739265 Ry est. exchange err (dexx) = 0.00008347 Ry - averaged Fock potential = 26.48238489 Ry + Fock energy (full) = -13.24290271 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 332.6 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.92E-12, avg # of iterations = 12.0 total cpu time spent up to now is 357.2 secs total energy = -362.49740077 Ry Harris-Foulkes estimate = -362.49741844 Ry estimated scf accuracy < 0.00002167 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 4.3 total cpu time spent up to now is 368.9 secs total energy = -362.49740172 Ry Harris-Foulkes estimate = -362.49742696 Ry estimated scf accuracy < 0.00006054 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 4.2 total cpu time spent up to now is 379.5 secs total energy = -362.49741276 Ry Harris-Foulkes estimate = -362.49741280 Ry estimated scf accuracy < 0.00000009 Ry iteration # 4 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 4.1 total cpu time spent up to now is 390.8 secs total energy = -362.49741281 Ry Harris-Foulkes estimate = -362.49741281 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 5.6 total cpu time spent up to now is 402.0 secs total energy = -362.49741281 Ry Harris-Foulkes estimate = -362.49741281 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 6 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-12, avg # of iterations = 5.3 total cpu time spent up to now is 412.6 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0818 -52.9887 -28.0818 -28.0357 -27.9191 -27.8578 -27.8342 -27.7953 -12.1226 -10.9432 -10.2455 -10.1596 1.3980 1.8204 2.3808 3.1190 3.1660 4.6005 4.6777 5.0655 6.2836 6.6259 6.7149 7.1957 12.2532 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.1094 -53.0131 -28.0911 -28.0528 -28.0461 -27.9758 -27.9001 -27.8808 -11.7608 -10.6960 -10.3163 -10.2279 1.8512 2.1618 2.7844 3.1244 3.2149 4.2621 5.0869 5.1824 5.3716 6.2140 6.2336 7.1392 12.4263 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.1097 -53.0135 -28.2471 -28.1626 -28.0582 -28.0134 -27.9259 -27.8850 -11.2353 -10.5005 -10.4135 -10.3700 2.5378 2.5914 3.1257 3.1418 3.5096 3.7436 4.2657 5.3184 5.4007 5.7213 5.7632 6.7246 12.4001 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.1027 -53.0074 -28.3549 -28.2784 -28.0720 -27.9789 -27.9486 -27.8627 -10.7853 -10.5542 -10.4797 -10.3899 2.6461 2.7560 3.1525 3.4332 3.5852 3.8743 4.6389 4.6509 4.7767 5.8462 5.9385 5.9934 12.7098 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.1096 -53.0209 -28.1030 -28.0655 -27.9487 -27.8987 -27.8954 -27.8371 -11.9724 -10.9112 -10.3067 -10.1730 1.6171 2.0160 2.5884 3.1623 3.2078 4.5012 4.6943 5.1534 6.0173 6.3899 6.5686 7.1315 12.3335 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1229 -53.0288 -28.1024 -28.0698 -28.0581 -27.9886 -27.9252 -27.9151 -11.6419 -10.6717 -10.3970 -10.2555 2.0172 2.3546 2.7826 3.1428 3.4772 4.1532 4.8376 5.0831 5.2724 6.1863 6.2436 7.0438 12.4397 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.1073 -53.0138 -28.2407 -28.1603 -28.0579 -28.0036 -27.9374 -27.8890 -11.1808 -10.5758 -10.4116 -10.3786 2.5730 2.7476 2.9134 3.0874 3.6110 3.9641 4.1025 5.1373 5.3728 5.7068 5.8773 6.7536 12.2997 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0933 -53.0017 -28.3403 -28.2717 -28.0671 -27.9695 -27.9398 -27.8539 -10.8817 -10.6470 -10.4165 -10.3055 2.4643 2.7193 3.0008 3.2247 3.6415 4.1326 4.5389 4.8163 5.0949 5.7729 5.9128 6.0510 12.4757 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1440 -53.0547 -28.1293 -28.0916 -27.9803 -27.9622 -27.9567 -27.8837 -11.7194 -10.9464 -10.3758 -10.2080 1.9383 2.2518 2.9750 3.1927 3.3387 4.3714 4.6302 5.2411 5.5180 6.0604 6.4517 6.9791 12.5142 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1429 -53.0492 -28.1227 -28.0876 -28.0774 -28.0095 -27.9665 -27.9511 -11.4303 -10.7058 -10.4793 -10.2986 2.2968 2.6136 2.8882 3.1368 3.7777 4.1750 4.4607 4.8414 5.1267 5.9879 6.3362 6.8998 12.5612 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.1079 -53.0144 -28.2343 -28.1602 -28.0563 -27.9979 -27.9531 -27.8983 -11.0789 -10.6828 -10.4245 -10.3888 2.6485 2.8253 2.9286 3.0783 3.5205 3.7948 4.4052 4.9676 5.1984 5.7278 6.0525 6.7195 12.2547 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0769 -52.9853 -28.3192 -28.2534 -28.0480 -27.9502 -27.9221 -27.8329 -10.9650 -10.7824 -10.3403 -10.2598 2.2462 2.4575 3.0452 3.2282 3.6429 4.3073 4.3600 4.9176 5.4260 5.6450 5.8377 6.3118 12.2112 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1662 -53.0716 -28.1481 -28.0937 -28.0219 -28.0006 -27.9769 -27.9095 -11.4184 -11.1388 -10.3662 -10.2667 2.2320 2.3353 3.1928 3.2211 3.7845 4.2733 4.4512 4.8580 5.4449 5.7322 6.5423 6.7627 12.6981 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1570 -53.0610 -28.1352 -28.1013 -28.0936 -28.0134 -28.0023 -27.9683 -11.1672 -10.9115 -10.4463 -10.3566 2.5845 2.7077 3.0674 3.1401 3.8526 4.0555 4.5048 4.7492 5.0131 5.5137 6.5457 6.7484 12.7446 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.1123 -53.0162 -28.2331 -28.1652 -28.0549 -28.0022 -27.9628 -27.9092 -10.9472 -10.8056 -10.4325 -10.3946 2.7341 2.8135 2.9535 3.1726 3.4211 3.7348 4.4851 4.7653 5.3480 5.6296 6.2956 6.5571 12.3537 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0615 -52.9664 -28.3028 -28.2322 -28.0233 -27.9283 -27.9045 -27.8120 -11.0014 -10.8930 -10.3094 -10.2497 2.1382 2.2308 3.1483 3.2350 3.7491 4.0239 4.5685 4.8152 5.4057 5.4978 6.1860 6.4016 12.0918 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1141 -53.0374 -28.1042 -28.0866 -27.9523 -27.9462 -27.8909 -27.8499 -11.8691 -10.9187 -10.3607 -10.1768 1.5583 2.2709 2.7447 3.2055 3.2188 4.4165 4.8068 5.1775 5.7812 6.2869 6.4656 7.0655 12.2459 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1265 -53.0382 -28.1012 -28.0857 -28.0676 -27.9870 -27.9467 -27.9245 -11.5506 -10.6760 -10.4623 -10.2651 1.9481 2.6149 2.7355 3.2281 3.6354 4.0270 4.8470 4.9672 5.2339 6.1362 6.2669 6.9366 12.4602 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.1034 -53.0162 -28.2324 -28.1576 -28.0646 -27.9896 -27.9522 -27.8916 -11.1307 -10.6195 -10.4142 -10.4082 2.5122 2.8287 2.8877 2.9647 3.5961 4.0294 4.2930 4.9388 5.3556 5.6969 6.0061 6.7660 12.2658 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0840 -53.0016 -28.3237 -28.2718 -28.0661 -27.9623 -27.9328 -27.8538 -10.9669 -10.5289 -10.5129 -10.2827 2.2779 2.9127 2.9979 3.0379 3.3201 4.3594 4.6299 4.8134 5.2501 5.7148 5.9405 6.1984 12.3275 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1339 -53.0573 -28.1250 -28.1122 -27.9816 -27.9613 -27.9268 -27.8747 -11.6713 -10.9984 -10.3868 -10.1955 1.6934 2.3757 2.9776 3.1987 3.4090 4.4541 4.7749 5.2173 5.6012 6.0467 6.3146 6.8984 12.3221 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1395 -53.0522 -28.1116 -28.1044 -28.0889 -27.9958 -27.9672 -27.9506 -11.3781 -10.7647 -10.4809 -10.2901 2.0569 2.7398 2.7679 3.1383 3.9137 4.1439 4.7078 4.8313 5.2844 5.9964 6.2437 6.7641 12.5706 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.1054 -53.0179 -28.2267 -28.1554 -28.0692 -27.9979 -27.9582 -27.9009 -11.0361 -10.6949 -10.4379 -10.4236 2.5231 2.7298 2.7824 3.2094 3.3377 4.0645 4.5670 4.8755 5.3427 5.6747 6.1197 6.7186 12.2853 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0731 -52.9904 -28.3072 -28.2580 -28.0534 -27.9512 -27.9226 -27.8413 -11.0110 -10.6686 -10.4106 -10.2873 2.1439 2.5905 3.0068 3.2055 3.2517 4.3556 4.5274 4.7642 5.4994 5.8475 5.9405 6.3996 12.1895 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1558 -53.0668 -28.1569 -28.1220 -27.9912 -27.9781 -27.9598 -27.8924 -11.4145 -11.1928 -10.3508 -10.2362 1.9746 2.2119 3.1266 3.1501 3.8457 4.3292 4.7895 5.2219 5.5153 5.7599 6.3754 6.6356 12.5293 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1534 -53.0602 -28.1335 -28.1182 -28.0999 -28.0027 -27.9843 -27.9650 -11.1526 -10.9587 -10.4350 -10.3314 2.3208 2.5718 2.8769 2.9819 4.1040 4.3354 4.7002 5.0472 5.1051 5.5899 6.3794 6.5861 12.7374 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.1125 -53.0189 -28.2273 -28.1597 -28.0682 -28.0214 -27.9551 -27.9112 -10.9145 -10.7940 -10.4557 -10.4266 2.5902 2.6549 2.8164 3.0012 3.5417 3.8744 4.7305 4.9685 5.3989 5.5972 6.2975 6.5522 12.4258 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0656 -52.9741 -28.3009 -28.2367 -28.0343 -27.9409 -27.9119 -27.8253 -10.9878 -10.8177 -10.3475 -10.3122 2.1241 2.2904 3.0571 3.1176 3.5880 3.9832 4.5787 4.7048 5.6215 5.7228 6.2855 6.4743 12.1797 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1301 -53.0546 -28.1415 -28.1268 -27.9761 -27.9447 -27.9146 -27.8606 -11.5742 -11.1103 -10.3636 -10.2021 1.5831 2.2323 3.0029 3.1486 3.6791 4.6030 5.0115 5.2695 5.6510 6.0143 6.0283 6.7486 12.2166 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1409 -53.0544 -28.1270 -28.1203 -28.0891 -27.9888 -27.9650 -27.9490 -11.2794 -10.8762 -10.4511 -10.2966 1.9543 2.5923 2.7210 2.9614 4.2831 4.3313 4.9060 4.9815 5.3468 5.9956 6.0668 6.5229 12.5899 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.1084 -53.0208 -28.2217 -28.1485 -28.0835 -28.0230 -27.9525 -27.9077 -10.9562 -10.7199 -10.4677 -10.4608 2.4565 2.6154 2.6206 3.0110 3.5110 4.1395 4.8824 4.8947 5.4065 5.7363 6.1415 6.6621 12.3858 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0723 -52.9893 -28.3006 -28.2525 -28.0542 -27.9554 -27.9243 -27.8447 -11.0010 -10.5891 -10.5076 -10.3349 2.1023 2.6639 2.7647 3.0016 3.3530 4.1906 4.5844 4.6319 5.7584 5.9186 6.1728 6.5295 12.2196 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1380 -53.0501 -28.1677 -28.1345 -27.9575 -27.9388 -27.9258 -27.8568 -11.4154 -11.2780 -10.3201 -10.2191 1.7048 1.9265 3.0564 3.0710 4.0990 4.5019 5.1680 5.4820 5.6216 5.7733 6.1278 6.4798 12.3066 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1472 -53.0545 -28.1497 -28.1356 -28.0805 -27.9877 -27.9647 -27.9493 -11.1355 -11.0269 -10.4103 -10.3146 2.0609 2.2730 2.7587 2.8167 4.4961 4.6777 4.9615 5.2491 5.3414 5.7230 6.0863 6.2840 12.6679 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1152 -53.0216 -28.2209 -28.1494 -28.0873 -28.0491 -27.9479 -27.9155 -10.8579 -10.7726 -10.4997 -10.4726 2.4688 2.5088 2.6201 2.7450 3.7597 4.0177 4.9909 5.0824 5.5488 5.6917 6.2560 6.5003 12.5795 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0744 -52.9826 -28.3042 -28.2388 -28.0491 -27.9604 -27.9236 -27.8425 -10.9241 -10.7203 -10.4356 -10.4025 2.1645 2.3792 2.8187 2.9189 3.5606 3.8554 4.5794 4.6487 5.9009 5.9210 6.4337 6.5786 12.3542 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1231 -53.0303 -28.1714 -28.1329 -27.9227 -27.9154 -27.8905 -27.8253 -11.3975 -11.3704 -10.2981 -10.2196 1.5882 1.6468 3.0012 3.0326 4.4415 4.6497 5.2283 5.4725 5.6816 5.7881 6.1214 6.3541 12.2066 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1421 -53.0467 -28.1648 -28.1414 -28.0591 -27.9781 -27.9529 -27.9296 -11.1106 -11.0927 -10.3902 -10.3120 1.9557 2.0029 2.7144 2.7205 4.8008 4.9847 5.1344 5.4860 5.4875 5.7526 5.8004 5.9531 12.6039 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1188 -53.0227 -28.2173 -28.1395 -28.1017 -28.0708 -27.9437 -27.9198 -10.8044 -10.7511 -10.5502 -10.5030 2.4130 2.4322 2.5214 2.5512 3.9347 4.0633 5.0735 5.1339 5.7638 5.8302 6.2219 6.3731 12.8122 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0826 -52.9870 -28.3112 -28.2368 -28.0587 -27.9755 -27.9323 -27.8542 -10.8205 -10.6614 -10.5202 -10.4930 2.2879 2.4770 2.5715 2.7155 3.6232 3.7246 4.5676 4.6435 6.0306 6.0679 6.5663 6.6359 12.6062 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.5008 -42.4095 -19.3784 -19.3685 -19.2394 -19.2115 -19.1777 -19.1281 -3.4167 -3.3696 -2.3830 -2.3318 7.9741 8.0177 8.9348 8.9696 10.2409 10.2702 11.3843 11.4090 11.5913 11.6234 12.5029 12.5186 15.5576 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4663 -42.3748 -19.5943 -19.5218 -19.2923 -19.2640 -19.1893 -19.1580 -2.9207 -2.8670 -2.4357 -2.3833 7.9842 8.0037 8.8547 8.8782 9.9006 9.9266 11.0131 11.0682 11.6601 11.6914 12.7952 12.8081 15.2927 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.5093 -42.4155 -19.4098 -19.3912 -19.2062 -19.1919 -19.1314 -19.0466 -4.4452 -2.9063 -2.0797 -2.0174 7.1522 7.6410 7.8370 9.5429 9.6049 10.7833 10.7990 11.6226 13.2399 13.4915 13.5248 13.8499 14.7507 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4592 -42.3676 -19.6623 -19.5868 -19.2861 -19.2356 -19.1982 -19.1462 -2.6715 -2.6316 -2.6119 -2.5707 8.6187 8.6535 9.1674 9.1790 9.6669 9.6930 10.6188 10.6324 10.8365 10.9097 12.1629 12.1720 16.1786 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4663 -42.3748 -19.5943 -19.5218 -19.2923 -19.2640 -19.1893 -19.1580 -2.9207 -2.8670 -2.4357 -2.3833 7.9842 8.0037 8.8547 8.8782 9.9006 9.9266 11.0131 11.0682 11.6601 11.6914 12.7952 12.8081 15.2927 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.5008 -42.4095 -19.3784 -19.3685 -19.2394 -19.2115 -19.1777 -19.1281 -3.4167 -3.3696 -2.3830 -2.3318 7.9741 8.0177 8.9348 8.9696 10.2409 10.2702 11.3843 11.4090 11.5913 11.6234 12.5029 12.5186 15.5576 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4836 -42.3922 -19.4234 -19.3775 -19.2924 -19.2627 -19.2068 -19.2030 -3.0766 -3.0749 -2.4716 -2.4687 8.5412 8.5598 8.9971 9.0425 9.7323 9.7843 10.4951 10.5024 11.5476 11.5718 12.7760 12.7887 15.6038 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4836 -42.3922 -19.4234 -19.3775 -19.2924 -19.2627 -19.2068 -19.2030 -3.0766 -3.0749 -2.4716 -2.4687 8.5412 8.5598 8.9971 9.0425 9.7323 9.7843 10.4951 10.5024 11.5476 11.5718 12.7760 12.7887 15.6038 highest occupied, lowest unoccupied level (ev): 7.1957 12.0918 ! total energy = -362.49741281 Ry Harris-Foulkes estimate = -362.49741281 Ry estimated scf accuracy < 2.8E-10 Ry convergence has been achieved in 6 iterations total energy = -362.49741852 Ry Harris-Foulkes estimate = -362.49741852 Ry est. exchange err (dexx) = 0.00000570 Ry - averaged Fock potential = 26.48651315 Ry + Fock energy (full) = -13.24361614 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 415.8 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.25E-12, avg # of iterations = 11.4 total cpu time spent up to now is 438.6 secs total energy = -362.49741987 Ry Harris-Foulkes estimate = -362.49742055 Ry estimated scf accuracy < 0.00000088 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.5 total cpu time spent up to now is 450.1 secs total energy = -362.49741989 Ry Harris-Foulkes estimate = -362.49742083 Ry estimated scf accuracy < 0.00000221 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.2 total cpu time spent up to now is 460.9 secs total energy = -362.49742031 Ry Harris-Foulkes estimate = -362.49742032 Ry estimated scf accuracy < 7.9E-09 Ry iteration # 4 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 3.5 total cpu time spent up to now is 471.2 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0836 -52.9903 -28.0827 -28.0367 -27.9203 -27.8591 -27.8354 -27.7966 -12.1231 -10.9439 -10.2465 -10.1597 1.3975 1.8194 2.3806 3.1178 3.1654 4.5995 4.6767 5.0647 6.2830 6.6250 6.7141 7.1945 12.2531 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.1113 -53.0149 -28.0925 -28.0543 -28.0476 -27.9768 -27.9016 -27.8820 -11.7608 -10.6962 -10.3168 -10.2279 1.8507 2.1607 2.7833 3.1244 3.2150 4.2623 5.0860 5.1812 5.3719 6.2138 6.2334 7.1372 12.4256 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.1120 -53.0157 -28.2489 -28.1643 -28.0601 -28.0155 -27.9278 -27.8870 -11.2345 -10.4998 -10.4128 -10.3690 2.5377 2.5910 3.1263 3.1423 3.5104 3.7432 4.2669 5.3187 5.4011 5.7211 5.7630 6.7239 12.4000 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.1053 -53.0099 -28.3570 -28.2805 -28.0746 -27.9813 -27.9509 -27.8646 -10.7840 -10.5527 -10.4778 -10.3885 2.6466 2.7565 3.1530 3.4340 3.5861 3.8752 4.6393 4.6514 4.7775 5.8471 5.9398 5.9945 12.7097 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.1113 -53.0223 -28.1039 -28.0664 -27.9499 -27.8998 -27.8964 -27.8383 -11.9730 -10.9120 -10.3076 -10.1733 1.6166 2.0151 2.5881 3.1609 3.2069 4.5005 4.6931 5.1521 6.0168 6.3890 6.5678 7.1303 12.3335 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1248 -53.0307 -28.1041 -28.0715 -28.0596 -27.9900 -27.9268 -27.9165 -11.6418 -10.6717 -10.3971 -10.2553 2.0169 2.3540 2.7819 3.1429 3.4772 4.1533 4.8374 5.0829 5.2721 6.1861 6.2433 7.0423 12.4393 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.1096 -53.0161 -28.2425 -28.1620 -28.0599 -28.0057 -27.9394 -27.8911 -11.1800 -10.5751 -10.4109 -10.3778 2.5730 2.7472 2.9136 3.0880 3.6114 3.9650 4.1027 5.1377 5.3733 5.7067 5.8773 6.7529 12.2993 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0957 -53.0040 -28.3422 -28.2736 -28.0694 -27.9716 -27.9419 -27.8556 -10.8807 -10.6457 -10.4153 -10.3044 2.4648 2.7198 3.0010 3.2249 3.6423 4.1333 4.5393 4.8171 5.0954 5.7734 5.9131 6.0512 12.4759 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1461 -53.0564 -28.1306 -28.0929 -27.9820 -27.9636 -27.9582 -27.8852 -11.7195 -10.9466 -10.3760 -10.2079 1.9384 2.2517 2.9746 3.1912 3.3380 4.3713 4.6299 5.2397 5.5182 6.0594 6.4514 6.9788 12.5136 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1452 -53.0513 -28.1247 -28.0894 -28.0793 -28.0113 -27.9682 -27.9529 -11.4298 -10.7054 -10.4788 -10.2980 2.2970 2.6137 2.8880 3.1371 3.7779 4.1749 4.4609 4.8415 5.1270 5.9880 6.3359 6.8988 12.5611 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.1103 -53.0166 -28.2361 -28.1619 -28.0583 -28.0000 -27.9551 -27.9004 -11.0781 -10.6820 -10.4237 -10.3879 2.6486 2.8256 2.9289 3.0785 3.5211 3.7953 4.4053 4.9682 5.1990 5.7281 6.0524 6.7189 12.2541 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0791 -52.9874 -28.3208 -28.2550 -28.0499 -27.9520 -27.9239 -27.8346 -10.9644 -10.7816 -10.3397 -10.2591 2.2465 2.4578 3.0452 3.2281 3.6434 4.3079 4.3601 4.9184 5.4259 5.6452 5.8370 6.3110 12.2114 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1686 -53.0738 -28.1498 -28.0955 -28.0237 -28.0026 -27.9789 -27.9114 -11.4181 -11.1385 -10.3659 -10.2661 2.2326 2.3357 3.1913 3.2200 3.7849 4.2736 4.4518 4.8591 5.4436 5.7311 6.5425 6.7630 12.6971 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1596 -53.0634 -28.1374 -28.1035 -28.0959 -28.0157 -28.0044 -27.9705 -11.1663 -10.9107 -10.4454 -10.3556 2.5852 2.7082 3.0679 3.1407 3.8529 4.0558 4.5051 4.7497 5.0135 5.5142 6.5455 6.7481 12.7443 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.1146 -53.0184 -28.2349 -28.1669 -28.0568 -28.0042 -27.9646 -27.9111 -10.9466 -10.8049 -10.4319 -10.3937 2.7344 2.8139 2.9539 3.1730 3.4213 3.7351 4.4853 4.7656 5.3485 5.6299 6.2949 6.5563 12.3536 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0638 -52.9686 -28.3045 -28.2337 -28.0253 -27.9302 -27.9065 -27.8138 -11.0008 -10.8923 -10.3088 -10.2489 2.1385 2.2311 3.1483 3.2351 3.7495 4.0245 4.5689 4.8159 5.4056 5.4980 6.1855 6.4011 12.0917 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1161 -53.0389 -28.1054 -28.0877 -27.9541 -27.9473 -27.8923 -27.8513 -11.8693 -10.9193 -10.3615 -10.1766 1.5580 2.2708 2.7444 3.2037 3.2184 4.4163 4.8058 5.1761 5.7811 6.2863 6.4651 7.0644 12.2454 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1285 -53.0403 -28.1030 -28.0872 -28.0693 -27.9888 -27.9483 -27.9261 -11.5503 -10.6757 -10.4621 -10.2647 1.9478 2.6150 2.7353 3.2283 3.6353 4.0270 4.8470 4.9679 5.2332 6.1362 6.2665 6.9354 12.4602 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.1056 -53.0185 -28.2342 -28.1592 -28.0665 -27.9916 -27.9542 -27.8938 -11.1299 -10.6187 -10.4135 -10.4074 2.5121 2.8288 2.8882 2.9645 3.5966 4.0304 4.2932 4.9394 5.3558 5.6972 6.0060 6.7653 12.2653 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0863 -53.0038 -28.3254 -28.2736 -28.0680 -27.9644 -27.9347 -27.8555 -10.9662 -10.5279 -10.5119 -10.2820 2.2784 2.9129 2.9981 3.0380 3.3204 4.3597 4.6302 4.8149 5.2501 5.7146 5.9403 6.1981 12.3279 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1361 -53.0589 -28.1263 -28.1134 -27.9831 -27.9631 -27.9283 -27.8761 -11.6713 -10.9987 -10.3871 -10.1953 1.6929 2.3760 2.9772 3.1970 3.4086 4.4545 4.7743 5.2161 5.6012 6.0461 6.3143 6.8978 12.3217 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1417 -53.0543 -28.1134 -28.1063 -28.0908 -27.9977 -27.9690 -27.9522 -11.3777 -10.7642 -10.4804 -10.2896 2.0567 2.7402 2.7678 3.1387 3.9137 4.1438 4.7083 4.8315 5.2843 5.9964 6.2433 6.7633 12.5706 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.1076 -53.0201 -28.2285 -28.1570 -28.0710 -27.9998 -27.9601 -27.9029 -11.0355 -10.6942 -10.4373 -10.4230 2.5232 2.7300 2.7828 3.2094 3.3380 4.0651 4.5670 4.8761 5.3429 5.6747 6.1193 6.7177 12.2850 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0751 -52.9925 -28.3088 -28.2595 -28.0550 -27.9529 -27.9242 -27.8430 -11.0103 -10.6683 -10.4103 -10.2867 2.1442 2.5905 3.0069 3.2057 3.2515 4.3558 4.5279 4.7649 5.4984 5.8475 5.9398 6.3988 12.1899 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1580 -53.0687 -28.1583 -28.1235 -27.9930 -27.9797 -27.9617 -27.8940 -11.4143 -11.1928 -10.3507 -10.2358 1.9746 2.2120 3.1258 3.1487 3.8457 4.3293 4.7898 5.2224 5.5142 5.7591 6.3755 6.6358 12.5287 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1559 -53.0625 -28.1356 -28.1202 -28.1020 -28.0049 -27.9862 -27.9670 -11.1518 -10.9581 -10.4343 -10.3305 2.3211 2.5721 2.8771 2.9822 4.1043 4.3356 4.7006 5.0473 5.1055 5.5903 6.3791 6.5858 12.7370 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.1147 -53.0209 -28.2290 -28.1613 -28.0699 -28.0232 -27.9567 -27.9129 -10.9141 -10.7935 -10.4553 -10.4260 2.5905 2.6550 2.8167 3.0014 3.5419 3.8749 4.7306 4.9686 5.3990 5.5969 6.2965 6.5510 12.4261 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0677 -52.9760 -28.3025 -28.2380 -28.0359 -27.9423 -27.9134 -27.8269 -10.9874 -10.8175 -10.3472 -10.3120 2.1244 2.2905 3.0572 3.1176 3.5881 3.9835 4.5788 4.7050 5.6201 5.7223 6.2844 6.4732 12.1802 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1325 -53.0564 -28.1431 -28.1284 -27.9777 -27.9467 -27.9165 -27.8623 -11.5738 -11.1105 -10.3637 -10.2014 1.5830 2.2324 3.0028 3.1471 3.6790 4.6032 5.0115 5.2690 5.6511 6.0147 6.0281 6.7486 12.2160 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1433 -53.0567 -28.1288 -28.1223 -28.0911 -27.9908 -27.9670 -27.9508 -11.2788 -10.8756 -10.4505 -10.2959 1.9543 2.5925 2.7212 2.9617 4.2833 4.3313 4.9067 4.9820 5.3465 5.9958 6.0666 6.5224 12.5889 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.1105 -53.0228 -28.2234 -28.1501 -28.0851 -28.0246 -27.9541 -27.9094 -10.9558 -10.7195 -10.4674 -10.4604 2.4566 2.6155 2.6207 3.0110 3.5113 4.1403 4.8828 4.8944 5.4062 5.7357 6.1408 6.6608 12.3861 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0741 -52.9911 -28.3021 -28.2537 -28.0554 -27.9567 -27.9254 -27.8462 -11.0005 -10.5894 -10.5078 -10.3345 2.1025 2.6637 2.7647 3.0018 3.3527 4.1907 4.5847 4.6319 5.7559 5.9179 6.1718 6.5285 12.2204 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1402 -53.0520 -28.1692 -28.1361 -27.9592 -27.9405 -27.9276 -27.8584 -11.4151 -11.2781 -10.3201 -10.2186 1.7044 1.9259 3.0560 3.0698 4.0992 4.5020 5.1680 5.4821 5.6212 5.7733 6.1279 6.4801 12.3062 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1496 -53.0567 -28.1518 -28.1375 -28.0825 -27.9898 -27.9665 -27.9512 -11.1347 -11.0263 -10.4098 -10.3137 2.0608 2.2728 2.7589 2.8167 4.4966 4.6781 4.9621 5.2493 5.3414 5.7233 6.0863 6.2840 12.6669 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1172 -53.0234 -28.2225 -28.1510 -28.0887 -28.0505 -27.9492 -27.9169 -10.8577 -10.7724 -10.4996 -10.4723 2.4689 2.5087 2.6201 2.7450 3.7601 4.0185 4.9907 5.0822 5.5481 5.6905 6.2549 6.4989 12.5802 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0760 -52.9840 -28.3055 -28.2398 -28.0499 -27.9612 -27.9244 -27.8435 -10.9243 -10.7207 -10.4359 -10.4028 2.1644 2.3790 2.8185 2.9189 3.5605 3.8554 4.5792 4.6487 5.8975 5.9185 6.4320 6.5770 12.3561 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1255 -53.0324 -28.1732 -28.1349 -27.9246 -27.9176 -27.8926 -27.8272 -11.3970 -11.3699 -10.2978 -10.2187 1.5882 1.6460 3.0004 3.0324 4.4422 4.6502 5.2290 5.4735 5.6814 5.7886 6.1215 6.3548 12.2059 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1446 -53.0490 -28.1669 -28.1434 -28.0612 -27.9801 -27.9550 -27.9316 -11.1100 -11.0918 -10.3897 -10.3110 1.9557 2.0025 2.7144 2.7207 4.8015 4.9857 5.1346 5.4860 5.4876 5.7528 5.8008 5.9535 12.6028 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1207 -53.0244 -28.2189 -28.1411 -28.1029 -28.0721 -27.9449 -27.9210 -10.8045 -10.7510 -10.5503 -10.5028 2.4128 2.4323 2.5213 2.5511 3.9353 4.0641 5.0731 5.1336 5.7624 5.8282 6.2210 6.3719 12.8131 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0838 -52.9881 -28.3121 -28.2376 -28.0589 -27.9757 -27.9326 -27.8546 -10.8215 -10.6622 -10.5211 -10.4938 2.2874 2.4760 2.5717 2.7153 3.6233 3.7246 4.5671 4.6434 6.0257 6.0626 6.5643 6.6339 12.6095 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.5031 -42.4115 -19.3804 -19.3707 -19.2414 -19.2135 -19.1798 -19.1300 -3.4163 -3.3689 -2.3824 -2.3311 7.9739 8.0177 8.9348 8.9698 10.2412 10.2706 11.3846 11.4093 11.5913 11.6235 12.5036 12.5193 15.5563 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4685 -42.3768 -19.5962 -19.5235 -19.2946 -19.2661 -19.1915 -19.1597 -2.9202 -2.8662 -2.4352 -2.3825 7.9844 8.0039 8.8546 8.8783 9.9005 9.9266 11.0131 11.0684 11.6605 11.6920 12.7960 12.8089 15.2914 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.5115 -42.4176 -19.4118 -19.3933 -19.2083 -19.1940 -19.1334 -19.0484 -4.4447 -2.9057 -2.0792 -2.0166 7.1521 7.6415 7.8367 9.5426 9.6049 10.7839 10.7996 11.6229 13.2403 13.4923 13.5256 13.8509 14.7492 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4614 -42.3697 -19.6641 -19.5886 -19.2885 -19.2376 -19.2005 -19.1479 -2.6710 -2.6312 -2.6112 -2.5699 8.6186 8.6534 9.1675 9.1791 9.6670 9.6931 10.6194 10.6331 10.8364 10.9098 12.1636 12.1726 16.1775 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4685 -42.3768 -19.5962 -19.5235 -19.2946 -19.2661 -19.1915 -19.1597 -2.9202 -2.8662 -2.4352 -2.3825 7.9844 8.0039 8.8546 8.8783 9.9005 9.9266 11.0131 11.0684 11.6605 11.6920 12.7960 12.8089 15.2914 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.5031 -42.4115 -19.3804 -19.3707 -19.2414 -19.2135 -19.1798 -19.1300 -3.4163 -3.3689 -2.3824 -2.3311 7.9739 8.0177 8.9348 8.9698 10.2412 10.2706 11.3846 11.4093 11.5913 11.6235 12.5036 12.5193 15.5563 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4859 -42.3943 -19.4252 -19.3795 -19.2944 -19.2648 -19.2087 -19.2051 -3.0760 -3.0744 -2.4710 -2.4681 8.5413 8.5600 8.9970 9.0426 9.7321 9.7843 10.4955 10.5028 11.5477 11.5720 12.7768 12.7895 15.6026 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4859 -42.3943 -19.4252 -19.3795 -19.2944 -19.2648 -19.2087 -19.2051 -3.0760 -3.0744 -2.4710 -2.4681 8.5413 8.5600 8.9970 9.0426 9.7321 9.7843 10.4955 10.5028 11.5477 11.5720 12.7768 12.7895 15.6026 highest occupied, lowest unoccupied level (ev): 7.1945 12.0917 ! total energy = -362.49742031 Ry Harris-Foulkes estimate = -362.49742031 Ry estimated scf accuracy < 9.0E-10 Ry convergence has been achieved in 4 iterations total energy = -362.49742092 Ry Harris-Foulkes estimate = -362.49742092 Ry est. exchange err (dexx) = 0.00000061 Ry - averaged Fock potential = 26.48740524 Ry + Fock energy (full) = -13.24378970 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 474.4 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 7.8 total cpu time spent up to now is 489.0 secs total energy = -362.49742113 Ry Harris-Foulkes estimate = -362.49742114 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 4.5 total cpu time spent up to now is 500.1 secs total energy = -362.49742112 Ry Harris-Foulkes estimate = -362.49742114 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 4.1 total cpu time spent up to now is 511.0 secs total energy = -362.49742113 Ry Harris-Foulkes estimate = -362.49742113 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 4 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.89E-12, avg # of iterations = 4.0 total cpu time spent up to now is 520.6 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0839 -52.9905 -28.0829 -28.0369 -27.9205 -27.8593 -27.8356 -27.7968 -12.1234 -10.9442 -10.2470 -10.1598 1.3973 1.8191 2.3805 3.1174 3.1653 4.5991 4.6763 5.0644 6.2828 6.6246 6.7137 7.1941 12.2532 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.1117 -53.0152 -28.0928 -28.0546 -28.0480 -27.9770 -27.9019 -27.8822 -11.7609 -10.6963 -10.3170 -10.2279 1.8506 2.1604 2.7829 3.1244 3.2151 4.2624 5.0857 5.1807 5.3720 6.2136 6.2332 7.1365 12.4254 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.1126 -53.0162 -28.2494 -28.1647 -28.0607 -28.0160 -27.9283 -27.8875 -11.2343 -10.4996 -10.4127 -10.3687 2.5378 2.5908 3.1265 3.1425 3.5107 3.7431 4.2674 5.3187 5.4013 5.7210 5.7630 6.7237 12.3999 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.1061 -53.0106 -28.3577 -28.2812 -28.0755 -27.9821 -27.9516 -27.8651 -10.7836 -10.5522 -10.4771 -10.3880 2.6468 2.7567 3.1532 3.4343 3.5864 3.8755 4.6394 4.6517 4.7779 5.8476 5.9404 5.9950 12.7096 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.1117 -53.0225 -28.1039 -28.0665 -27.9502 -27.9000 -27.8965 -27.8385 -11.9732 -10.9123 -10.3081 -10.1734 1.6164 2.0148 2.5879 3.1604 3.2066 4.5002 4.6926 5.1517 6.0166 6.3886 6.5674 7.1299 12.3335 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1253 -53.0311 -28.1045 -28.0719 -28.0599 -27.9903 -27.9271 -27.9168 -11.6418 -10.6717 -10.3972 -10.2552 2.0168 2.3537 2.7817 3.1430 3.4772 4.1534 4.8373 5.0828 5.2721 6.1860 6.2431 7.0417 12.4392 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.1102 -53.0166 -28.2430 -28.1624 -28.0605 -28.0063 -27.9399 -27.8917 -11.1798 -10.5749 -10.4107 -10.3775 2.5731 2.7471 2.9137 3.0883 3.6116 3.9653 4.1029 5.1379 5.3736 5.7067 5.8773 6.7527 12.2991 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0964 -53.0046 -28.3428 -28.2741 -28.0701 -27.9722 -27.9425 -27.8560 -10.8805 -10.6452 -10.4149 -10.3041 2.4649 2.7200 3.0011 3.2250 3.6425 4.1336 4.5394 4.8174 5.0956 5.7736 5.9132 6.0513 12.4760 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1466 -53.0568 -28.1309 -28.0933 -27.9825 -27.9639 -27.9585 -27.8855 -11.7196 -10.9467 -10.3761 -10.2079 1.9384 2.2517 2.9745 3.1907 3.3378 4.3713 4.6299 5.2392 5.5184 6.0590 6.4514 6.9787 12.5135 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1458 -53.0518 -28.1253 -28.0899 -28.0799 -28.0117 -27.9687 -27.9534 -11.4297 -10.7053 -10.4787 -10.2978 2.2971 2.6137 2.8880 3.1373 3.7780 4.1750 4.4610 4.8416 5.1272 5.9880 6.3357 6.8985 12.5611 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.1110 -53.0172 -28.2367 -28.1623 -28.0589 -28.0006 -27.9556 -27.9009 -11.0779 -10.6818 -10.4235 -10.3876 2.6488 2.8257 2.9290 3.0787 3.5213 3.7955 4.4054 4.9684 5.1992 5.7282 6.0524 6.7188 12.2538 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0797 -52.9879 -28.3213 -28.2553 -28.0504 -27.9524 -27.9244 -27.8349 -10.9643 -10.7814 -10.3396 -10.2590 2.2465 2.4579 3.0453 3.2281 3.6436 4.3081 4.3602 4.9186 5.4258 5.6452 5.8367 6.3107 12.2115 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1692 -53.0743 -28.1503 -28.0961 -28.0242 -28.0032 -27.9794 -27.9119 -11.4180 -11.1384 -10.3658 -10.2658 2.2330 2.3359 3.1908 3.2197 3.7850 4.2737 4.4521 4.8596 5.4431 5.7307 6.5427 6.7632 12.6968 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1604 -53.0640 -28.1382 -28.1042 -28.0966 -28.0164 -28.0050 -27.9711 -11.1660 -10.9104 -10.4451 -10.3551 2.5855 2.7084 3.0682 3.1410 3.8530 4.0559 4.5053 4.7500 5.0137 5.5144 6.5455 6.7481 12.7441 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.1152 -53.0189 -28.2354 -28.1673 -28.0574 -28.0048 -27.9650 -27.9115 -10.9464 -10.8047 -10.4317 -10.3935 2.7346 2.8141 2.9541 3.1732 3.4214 3.7352 4.4854 4.7657 5.3486 5.6300 6.2946 6.5560 12.3536 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0645 -52.9691 -28.3050 -28.2341 -28.0259 -27.9307 -27.9070 -27.8143 -11.0006 -10.8920 -10.3087 -10.2487 2.1386 2.2312 3.1483 3.2351 3.7497 4.0247 4.5691 4.8161 5.4056 5.4980 6.1853 6.4010 12.0916 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1166 -53.0392 -28.1056 -28.0879 -27.9545 -27.9475 -27.8926 -27.8516 -11.8694 -10.9196 -10.3619 -10.1765 1.5580 2.2707 2.7442 3.2031 3.2183 4.4163 4.8054 5.1757 5.7811 6.2861 6.4649 7.0639 12.2453 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1291 -53.0408 -28.1035 -28.0876 -28.0698 -27.9892 -27.9487 -27.9265 -11.5503 -10.6757 -10.4620 -10.2646 1.9478 2.6150 2.7352 3.2284 3.6353 4.0270 4.8470 4.9681 5.2330 6.1361 6.2664 6.9349 12.4602 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.1063 -53.0191 -28.2347 -28.1596 -28.0670 -27.9922 -27.9547 -27.8944 -11.1297 -10.6185 -10.4133 -10.4072 2.5122 2.8289 2.8884 2.9645 3.5967 4.0307 4.2933 4.9397 5.3560 5.6973 6.0059 6.7651 12.2651 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0869 -53.0044 -28.3258 -28.2741 -28.0686 -27.9649 -27.9352 -27.8559 -10.9660 -10.5276 -10.5115 -10.2818 2.2785 2.9130 2.9982 3.0380 3.3206 4.3599 4.6304 4.8154 5.2502 5.7146 5.9402 6.1980 12.3281 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1366 -53.0593 -28.1267 -28.1137 -27.9835 -27.9636 -27.9286 -27.8764 -11.6714 -10.9988 -10.3872 -10.1952 1.6928 2.3761 2.9771 3.1965 3.4085 4.4547 4.7740 5.2157 5.6013 6.0460 6.3141 6.8976 12.3217 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1424 -53.0548 -28.1139 -28.1068 -28.0914 -27.9982 -27.9695 -27.9526 -11.3775 -10.7641 -10.4803 -10.2894 2.0567 2.7403 2.7679 3.1389 3.9138 4.1438 4.7085 4.8316 5.2843 5.9964 6.2432 6.7629 12.5706 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.1083 -53.0206 -28.2290 -28.1574 -28.0716 -28.0003 -27.9606 -27.9034 -11.0353 -10.6940 -10.4371 -10.4228 2.5233 2.7301 2.7830 3.2094 3.3382 4.0653 4.5670 4.8763 5.3430 5.6748 6.1192 6.7174 12.2849 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0757 -52.9929 -28.3093 -28.2597 -28.0554 -27.9533 -27.9246 -27.8433 -11.0101 -10.6683 -10.4103 -10.2866 2.1443 2.5905 3.0070 3.2058 3.2514 4.3559 4.5281 4.7651 5.4979 5.8475 5.9395 6.3985 12.1900 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1586 -53.0691 -28.1588 -28.1239 -27.9935 -27.9801 -27.9622 -27.8944 -11.4142 -11.1928 -10.3507 -10.2357 1.9746 2.2121 3.1256 3.1482 3.8458 4.3293 4.7899 5.2226 5.5139 5.7589 6.3755 6.6359 12.5285 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1566 -53.0631 -28.1362 -28.1207 -28.1027 -28.0055 -27.9867 -27.9676 -11.1515 -10.9579 -10.4341 -10.3301 2.3213 2.5722 2.8773 2.9823 4.1044 4.3358 4.7008 5.0474 5.1058 5.5905 6.3791 6.5858 12.7368 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.1152 -53.0214 -28.2295 -28.1617 -28.0703 -28.0236 -27.9571 -27.9133 -10.9140 -10.7935 -10.4552 -10.4259 2.5906 2.6551 2.8168 3.0015 3.5420 3.8751 4.7305 4.9686 5.3989 5.5967 6.2961 6.5506 12.4262 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0682 -52.9764 -28.3030 -28.2382 -28.0363 -27.9426 -27.9138 -27.8272 -10.9873 -10.8176 -10.3472 -10.3120 2.1244 2.2905 3.0572 3.1177 3.5882 3.9835 4.5789 4.7051 5.6196 5.7222 6.2840 6.4729 12.1804 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1331 -53.0569 -28.1435 -28.1288 -27.9782 -27.9472 -27.9170 -27.8627 -11.5736 -11.1106 -10.3638 -10.2011 1.5830 2.2324 3.0028 3.1466 3.6790 4.6033 5.0114 5.2688 5.6512 6.0148 6.0281 6.7487 12.2158 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1439 -53.0572 -28.1293 -28.1230 -28.0917 -27.9914 -27.9675 -27.9512 -11.2786 -10.8755 -10.4504 -10.2957 1.9543 2.5926 2.7213 2.9618 4.2834 4.3313 4.9070 4.9822 5.3464 5.9959 6.0666 6.5223 12.5886 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.1111 -53.0232 -28.2239 -28.1505 -28.0855 -28.0250 -27.9545 -27.9097 -10.9557 -10.7194 -10.4673 -10.4603 2.4567 2.6156 2.6207 3.0111 3.5113 4.1405 4.8829 4.8943 5.4061 5.7355 6.1405 6.6603 12.3862 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0746 -52.9914 -28.3025 -28.2539 -28.0557 -27.9569 -27.9256 -27.8465 -11.0004 -10.5896 -10.5080 -10.3345 2.1025 2.6636 2.7647 3.0019 3.3526 4.1906 4.5847 4.6320 5.7548 5.9177 6.1713 6.5282 12.2207 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1408 -53.0524 -28.1696 -28.1365 -27.9597 -27.9410 -27.9281 -27.8587 -11.4149 -11.2781 -10.3202 -10.2184 1.7043 1.9257 3.0559 3.0694 4.0994 4.5021 5.1680 5.4822 5.6211 5.7734 6.1280 6.4802 12.3062 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1503 -53.0573 -28.1525 -28.1380 -28.0832 -27.9903 -27.9671 -27.9518 -11.1344 -11.0262 -10.4096 -10.3134 2.0608 2.2728 2.7590 2.8168 4.4968 4.6783 4.9624 5.2493 5.3414 5.7235 6.0863 6.2841 12.6666 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1177 -53.0238 -28.2230 -28.1513 -28.0890 -28.0508 -27.9495 -27.9171 -10.8578 -10.7725 -10.4997 -10.4722 2.4690 2.5086 2.6202 2.7450 3.7603 4.0187 4.9907 5.0822 5.5478 5.6899 6.2544 6.4983 12.5806 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0763 -52.9842 -28.3058 -28.2399 -28.0500 -27.9612 -27.9245 -27.8436 -10.9245 -10.7210 -10.4362 -10.4030 2.1643 2.3789 2.8185 2.9189 3.5605 3.8553 4.5791 4.6488 5.8960 5.9174 6.4312 6.5763 12.3568 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1262 -53.0330 -28.1738 -28.1355 -27.9252 -27.9182 -27.8932 -27.8277 -11.3967 -11.3697 -10.2978 -10.2183 1.5882 1.6457 3.0001 3.0324 4.4425 4.6504 5.2292 5.4739 5.6814 5.7889 6.1216 6.3552 12.2056 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1453 -53.0496 -28.1676 -28.1440 -28.0619 -27.9807 -27.9556 -27.9322 -11.1098 -11.0915 -10.3895 -10.3106 1.9557 2.0024 2.7145 2.7209 4.8018 4.9862 5.1348 5.4861 5.4876 5.7530 5.8010 5.9537 12.6025 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1211 -53.0247 -28.2193 -28.1414 -28.1031 -28.0723 -27.9450 -27.9212 -10.8047 -10.7510 -10.5505 -10.5028 2.4127 2.4323 2.5212 2.5510 3.9354 4.0644 5.0729 5.1336 5.7618 5.8272 6.2205 6.3714 12.8135 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0839 -52.9881 -28.3123 -28.2375 -28.0587 -27.9755 -27.9324 -27.8545 -10.8220 -10.6627 -10.5216 -10.4942 2.2872 2.4756 2.5718 2.7153 3.6233 3.7245 4.5668 4.6434 6.0237 6.0604 6.5633 6.6330 12.6108 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.5036 -42.4120 -19.3809 -19.3713 -19.2419 -19.2139 -19.1804 -19.1304 -3.4162 -3.3687 -2.3824 -2.3309 7.9738 8.0177 8.9348 8.9699 10.2412 10.2707 11.3846 11.4094 11.5913 11.6235 12.5037 12.5195 15.5560 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4691 -42.3773 -19.5966 -19.5239 -19.2953 -19.2666 -19.1920 -19.1601 -2.9202 -2.8660 -2.4351 -2.3823 7.9844 8.0039 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6922 12.7961 12.8091 15.2911 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.5121 -42.4180 -19.4123 -19.3939 -19.2088 -19.1944 -19.1339 -19.0488 -4.4445 -2.9056 -2.0791 -2.0164 7.1521 7.6417 7.8366 9.5425 9.6049 10.7840 10.7998 11.6230 13.2404 13.4925 13.5258 13.8512 14.7489 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4620 -42.3702 -19.6646 -19.5889 -19.2892 -19.2381 -19.2010 -19.1483 -2.6710 -2.6311 -2.6109 -2.5697 8.6185 8.6534 9.1675 9.1791 9.6669 9.6932 10.6195 10.6334 10.8363 10.9098 12.1638 12.1728 16.1772 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4691 -42.3773 -19.5966 -19.5239 -19.2953 -19.2666 -19.1920 -19.1601 -2.9202 -2.8660 -2.4351 -2.3823 7.9844 8.0039 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6922 12.7961 12.8091 15.2911 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.5036 -42.4120 -19.3809 -19.3713 -19.2419 -19.2139 -19.1804 -19.1304 -3.4162 -3.3687 -2.3824 -2.3309 7.9738 8.0177 8.9348 8.9699 10.2412 10.2707 11.3846 11.4094 11.5913 11.6235 12.5037 12.5195 15.5560 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4865 -42.3947 -19.4257 -19.3800 -19.2950 -19.2653 -19.2091 -19.2056 -3.0759 -3.0742 -2.4708 -2.4679 8.5413 8.5600 8.9969 9.0426 9.7320 9.7843 10.4956 10.5029 11.5477 11.5720 12.7770 12.7897 15.6022 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4865 -42.3947 -19.4257 -19.3800 -19.2950 -19.2653 -19.2091 -19.2056 -3.0759 -3.0742 -2.4708 -2.4679 8.5413 8.5600 8.9969 9.0426 9.7320 9.7843 10.4956 10.5029 11.5477 11.5720 12.7770 12.7897 15.6022 highest occupied, lowest unoccupied level (ev): 7.1941 12.0916 ! total energy = -362.49742113 Ry Harris-Foulkes estimate = -362.49742113 Ry estimated scf accuracy < 6.9E-11 Ry convergence has been achieved in 4 iterations total energy = -362.49742121 Ry Harris-Foulkes estimate = -362.49742121 Ry est. exchange err (dexx) = 0.00000008 Ry - averaged Fock potential = 26.48762684 Ry + Fock energy (full) = -13.24383721 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 523.8 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.89E-12, avg # of iterations = 5.2 total cpu time spent up to now is 536.3 secs total energy = -362.49742124 Ry Harris-Foulkes estimate = -362.49742124 Ry estimated scf accuracy < 2.4E-09 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.08E-12, avg # of iterations = 5.0 total cpu time spent up to now is 547.3 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0840 -52.9906 -28.0828 -28.0369 -27.9205 -27.8594 -27.8357 -27.7968 -12.1234 -10.9443 -10.2472 -10.1597 1.3972 1.8190 2.3805 3.1172 3.1652 4.5990 4.6762 5.0643 6.2828 6.6245 6.7136 7.1939 12.2532 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.1118 -53.0153 -28.0929 -28.0547 -28.0481 -27.9770 -27.9020 -27.8822 -11.7609 -10.6964 -10.3171 -10.2279 1.8505 2.1603 2.7828 3.1244 3.2152 4.2624 5.0856 5.1806 5.3721 6.2136 6.2332 7.1362 12.4253 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.1128 -53.0164 -28.2495 -28.1649 -28.0608 -28.0162 -27.9285 -27.8877 -11.2342 -10.4995 -10.4126 -10.3685 2.5378 2.5908 3.1266 3.1425 3.5108 3.7431 4.2675 5.3188 5.4014 5.7210 5.7630 6.7236 12.3999 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.1064 -53.0108 -28.3579 -28.2815 -28.0758 -27.9824 -27.9519 -27.8653 -10.7834 -10.5520 -10.4767 -10.3878 2.6468 2.7567 3.1534 3.4344 3.5865 3.8757 4.6395 4.6518 4.7781 5.8479 5.9406 5.9952 12.7096 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.1117 -53.0226 -28.1039 -28.0665 -27.9502 -27.9000 -27.8965 -27.8385 -11.9733 -10.9124 -10.3082 -10.1734 1.6163 2.0147 2.5879 3.1603 3.2066 4.5001 4.6924 5.1516 6.0166 6.3885 6.5673 7.1297 12.3336 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1254 -53.0312 -28.1046 -28.0720 -28.0600 -27.9904 -27.9273 -27.9169 -11.6418 -10.6717 -10.3973 -10.2552 2.0168 2.3537 2.7816 3.1430 3.4773 4.1535 4.8373 5.0827 5.2721 6.1860 6.2431 7.0415 12.4392 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.1104 -53.0168 -28.2431 -28.1625 -28.0606 -28.0065 -27.9401 -27.8919 -11.1797 -10.5748 -10.4106 -10.3773 2.5731 2.7471 2.9137 3.0884 3.6117 3.9655 4.1029 5.1379 5.3737 5.7067 5.8773 6.7527 12.2991 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0966 -53.0048 -28.3429 -28.2744 -28.0703 -27.9725 -27.9426 -27.8562 -10.8804 -10.6450 -10.4147 -10.3040 2.4650 2.7200 3.0011 3.2251 3.6426 4.1337 4.5395 4.8175 5.0957 5.7737 5.9132 6.0514 12.4759 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1467 -53.0569 -28.1310 -28.0934 -27.9826 -27.9640 -27.9586 -27.8857 -11.7196 -10.9467 -10.3761 -10.2078 1.9385 2.2517 2.9744 3.1906 3.3377 4.3714 4.6299 5.2391 5.5185 6.0589 6.4514 6.9787 12.5134 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1460 -53.0521 -28.1254 -28.0901 -28.0801 -28.0119 -27.9689 -27.9536 -11.4296 -10.7052 -10.4786 -10.2976 2.2972 2.6138 2.8880 3.1374 3.7781 4.1750 4.4611 4.8417 5.1273 5.9880 6.3357 6.8984 12.5610 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.1112 -53.0174 -28.2368 -28.1625 -28.0591 -28.0008 -27.9558 -27.9011 -11.0778 -10.6817 -10.4234 -10.3875 2.6488 2.8257 2.9290 3.0787 3.5214 3.7956 4.4055 4.9685 5.1994 5.7282 6.0525 6.7188 12.2537 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0798 -52.9881 -28.3214 -28.2554 -28.0506 -27.9526 -27.9245 -27.8351 -10.9642 -10.7813 -10.3396 -10.2589 2.2466 2.4579 3.0453 3.2281 3.6436 4.3081 4.3603 4.9187 5.4258 5.6452 5.8366 6.3107 12.2115 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1694 -53.0745 -28.1505 -28.0963 -28.0244 -28.0034 -27.9797 -27.9121 -11.4179 -11.1383 -10.3657 -10.2657 2.2332 2.3360 3.1907 3.2197 3.7851 4.2738 4.4522 4.8598 5.4430 5.7307 6.5428 6.7633 12.6966 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1606 -53.0643 -28.1384 -28.1044 -28.0969 -28.0166 -28.0053 -27.9714 -11.1658 -10.9102 -10.4449 -10.3549 2.5857 2.7085 3.0684 3.1411 3.8531 4.0560 4.5055 4.7501 5.0138 5.5145 6.5455 6.7481 12.7440 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.1154 -53.0191 -28.2355 -28.1674 -28.0575 -28.0050 -27.9652 -27.9117 -10.9463 -10.8046 -10.4316 -10.3933 2.7346 2.8142 2.9542 3.1733 3.4215 3.7353 4.4854 4.7658 5.3487 5.6300 6.2945 6.5559 12.3536 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0646 -52.9693 -28.3051 -28.2343 -28.0261 -27.9309 -27.9071 -27.8144 -11.0006 -10.8919 -10.3086 -10.2486 2.1386 2.2312 3.1484 3.2351 3.7498 4.0248 4.5691 4.8162 5.4056 5.4981 6.1853 6.4010 12.0915 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1167 -53.0393 -28.1056 -28.0879 -27.9546 -27.9476 -27.8926 -27.8517 -11.8694 -10.9197 -10.3620 -10.1764 1.5580 2.2707 2.7442 3.2029 3.2182 4.4163 4.8052 5.1755 5.7812 6.2860 6.4648 7.0638 12.2453 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1292 -53.0409 -28.1037 -28.0877 -28.0699 -27.9894 -27.9489 -27.9266 -11.5502 -10.6757 -10.4620 -10.2645 1.9478 2.6150 2.7352 3.2285 3.6353 4.0271 4.8471 4.9683 5.2329 6.1361 6.2664 6.9347 12.4602 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.1065 -53.0193 -28.2349 -28.1598 -28.0672 -27.9924 -27.9549 -27.8946 -11.1296 -10.6184 -10.4132 -10.4071 2.5122 2.8290 2.8885 2.9645 3.5968 4.0309 4.2933 4.9397 5.3561 5.6974 6.0060 6.7651 12.2650 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0870 -53.0046 -28.3260 -28.2743 -28.0688 -27.9651 -27.9353 -27.8561 -10.9659 -10.5275 -10.5114 -10.2818 2.2786 2.9130 2.9983 3.0380 3.3206 4.3600 4.6305 4.8155 5.2502 5.7146 5.9401 6.1980 12.3281 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1367 -53.0594 -28.1267 -28.1138 -27.9837 -27.9637 -27.9287 -27.8765 -11.6713 -10.9989 -10.3873 -10.1952 1.6928 2.3762 2.9771 3.1963 3.4085 4.4548 4.7740 5.2156 5.6013 6.0459 6.3141 6.8976 12.3217 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1425 -53.0550 -28.1141 -28.1070 -28.0915 -27.9984 -27.9697 -27.9528 -11.3774 -10.7640 -10.4802 -10.2893 2.0568 2.7404 2.7679 3.1390 3.9138 4.1438 4.7087 4.8317 5.2843 5.9965 6.2431 6.7629 12.5706 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.1084 -53.0208 -28.2292 -28.1576 -28.0717 -28.0005 -27.9608 -27.9036 -11.0352 -10.6939 -10.4370 -10.4227 2.5233 2.7301 2.7831 3.2094 3.3383 4.0654 4.5671 4.8763 5.3431 5.6748 6.1192 6.7174 12.2848 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0758 -52.9931 -28.3094 -28.2599 -28.0556 -27.9534 -27.9247 -27.8434 -11.0100 -10.6683 -10.4103 -10.2865 2.1443 2.5905 3.0070 3.2058 3.2514 4.3559 4.5282 4.7651 5.4978 5.8475 5.9395 6.3984 12.1901 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1588 -53.0693 -28.1589 -28.1241 -27.9937 -27.9802 -27.9624 -27.8946 -11.4141 -11.1928 -10.3507 -10.2355 1.9747 2.2121 3.1255 3.1481 3.8458 4.3294 4.7900 5.2227 5.5138 5.7588 6.3756 6.6359 12.5284 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1568 -53.0634 -28.1365 -28.1209 -28.1029 -28.0057 -27.9869 -27.9678 -11.1514 -10.9578 -10.4339 -10.3299 2.3214 2.5723 2.8774 2.9824 4.1045 4.3359 4.7009 5.0475 5.1059 5.5906 6.3791 6.5858 12.7367 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.1154 -53.0215 -28.2296 -28.1618 -28.0704 -28.0237 -27.9572 -27.9134 -10.9140 -10.7934 -10.4552 -10.4258 2.5907 2.6551 2.8169 3.0015 3.5421 3.8752 4.7305 4.9687 5.3989 5.5967 6.2960 6.5504 12.4263 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0683 -52.9765 -28.3031 -28.2383 -28.0364 -27.9427 -27.9138 -27.8273 -10.9873 -10.8175 -10.3471 -10.3120 2.1244 2.2906 3.0573 3.1177 3.5882 3.9835 4.5790 4.7051 5.6194 5.7221 6.2839 6.4728 12.1804 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1332 -53.0570 -28.1437 -28.1289 -27.9783 -27.9474 -27.9171 -27.8628 -11.5735 -11.1106 -10.3638 -10.2010 1.5830 2.2325 3.0028 3.1464 3.6791 4.6033 5.0114 5.2688 5.6513 6.0149 6.0281 6.7488 12.2157 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1441 -53.0574 -28.1295 -28.1232 -28.0919 -27.9916 -27.9677 -27.9514 -11.2785 -10.8754 -10.4503 -10.2955 1.9543 2.5927 2.7214 2.9619 4.2835 4.3313 4.9072 4.9823 5.3464 5.9960 6.0667 6.5222 12.5884 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.1112 -53.0234 -28.2240 -28.1506 -28.0856 -28.0251 -27.9546 -27.9099 -10.9557 -10.7193 -10.4672 -10.4603 2.4568 2.6157 2.6208 3.0112 3.5114 4.1407 4.8829 4.8943 5.4061 5.7354 6.1404 6.6602 12.3863 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0747 -52.9916 -28.3027 -28.2539 -28.0558 -27.9569 -27.9257 -27.8466 -11.0004 -10.5897 -10.5081 -10.3344 2.1025 2.6635 2.7647 3.0019 3.3526 4.1906 4.5848 4.6320 5.7544 5.9177 6.1711 6.5280 12.2208 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1410 -53.0526 -28.1697 -28.1366 -27.9598 -27.9412 -27.9282 -27.8589 -11.4148 -11.2781 -10.3202 -10.2182 1.7043 1.9257 3.0559 3.0693 4.0994 4.5022 5.1681 5.4823 5.6211 5.7735 6.1281 6.4803 12.3062 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1505 -53.0575 -28.1527 -28.1382 -28.0834 -27.9906 -27.9673 -27.9520 -11.1343 -11.0261 -10.4095 -10.3132 2.0609 2.2728 2.7591 2.8168 4.4969 4.6784 4.9625 5.2494 5.3414 5.7236 6.0864 6.2841 12.6665 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1178 -53.0239 -28.2231 -28.1514 -28.0890 -28.0509 -27.9495 -27.9172 -10.8578 -10.7725 -10.4997 -10.4722 2.4691 2.5086 2.6202 2.7450 3.7603 4.0188 4.9906 5.0822 5.5477 5.6897 6.2542 6.4981 12.5807 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0764 -52.9843 -28.3058 -28.2399 -28.0500 -27.9612 -27.9245 -27.8437 -10.9246 -10.7212 -10.4363 -10.4031 2.1643 2.3789 2.8185 2.9190 3.5605 3.8553 4.5791 4.6488 5.8954 5.9171 6.4309 6.5760 12.3571 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1264 -53.0332 -28.1740 -28.1357 -27.9253 -27.9184 -27.8934 -27.8279 -11.3966 -11.3696 -10.2978 -10.2181 1.5883 1.6456 3.0000 3.0324 4.4426 4.6506 5.2293 5.4741 5.6814 5.7891 6.1216 6.3554 12.2056 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1455 -53.0498 -28.1678 -28.1442 -28.0621 -27.9809 -27.9558 -27.9324 -11.1097 -11.0913 -10.3894 -10.3104 1.9558 2.0023 2.7146 2.7210 4.8020 4.9864 5.1349 5.4861 5.4877 5.7531 5.8012 5.9538 12.6023 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1212 -53.0248 -28.2194 -28.1415 -28.1031 -28.0723 -27.9450 -27.9212 -10.8048 -10.7511 -10.5506 -10.5028 2.4127 2.4324 2.5212 2.5510 3.9355 4.0645 5.0729 5.1336 5.7615 5.8269 6.2204 6.3712 12.8137 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0839 -52.9881 -28.3122 -28.2375 -28.0585 -27.9754 -27.9322 -27.8544 -10.8223 -10.6629 -10.5218 -10.4944 2.2871 2.4754 2.5718 2.7153 3.6233 3.7246 4.5668 4.6434 6.0228 6.0594 6.5629 6.6326 12.6114 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.5038 -42.4122 -19.3810 -19.3714 -19.2420 -19.2141 -19.1805 -19.1305 -3.4162 -3.3686 -2.3823 -2.3308 7.9738 8.0177 8.9348 8.9699 10.2413 10.2708 11.3846 11.4094 11.5913 11.6236 12.5038 12.5196 15.5559 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4693 -42.3774 -19.5968 -19.5241 -19.2954 -19.2667 -19.1922 -19.1603 -2.9201 -2.8659 -2.4351 -2.3822 7.9845 8.0040 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.5122 -42.4182 -19.4124 -19.3940 -19.2089 -19.1946 -19.1340 -19.0490 -4.4445 -2.9055 -2.0791 -2.0163 7.1521 7.6417 7.8365 9.5425 9.6049 10.7841 10.7998 11.6231 13.2405 13.4926 13.5259 13.8513 14.7488 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4622 -42.3703 -19.6647 -19.5891 -19.2893 -19.2382 -19.2012 -19.1484 -2.6709 -2.6311 -2.6108 -2.5696 8.6185 8.6534 9.1675 9.1791 9.6669 9.6932 10.6196 10.6335 10.8362 10.9099 12.1638 12.1729 16.1772 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4693 -42.3774 -19.5968 -19.5241 -19.2954 -19.2667 -19.1922 -19.1603 -2.9201 -2.8659 -2.4351 -2.3822 7.9845 8.0040 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.5038 -42.4122 -19.3810 -19.3714 -19.2420 -19.2141 -19.1805 -19.1305 -3.4162 -3.3686 -2.3823 -2.3308 7.9738 8.0177 8.9348 8.9699 10.2413 10.2708 11.3846 11.4094 11.5913 11.6236 12.5038 12.5196 15.5559 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4866 -42.3949 -19.4258 -19.3802 -19.2951 -19.2655 -19.2093 -19.2057 -3.0758 -3.0742 -2.4708 -2.4678 8.5414 8.5600 8.9969 9.0427 9.7320 9.7844 10.4956 10.5029 11.5477 11.5721 12.7771 12.7898 15.6022 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4866 -42.3949 -19.4258 -19.3802 -19.2951 -19.2655 -19.2093 -19.2057 -3.0758 -3.0742 -2.4708 -2.4678 8.5414 8.5600 8.9969 9.0427 9.7320 9.7844 10.4956 10.5029 11.5477 11.5721 12.7771 12.7898 15.6022 highest occupied, lowest unoccupied level (ev): 7.1939 12.0915 ! total energy = -362.49742124 Ry Harris-Foulkes estimate = -362.49742124 Ry estimated scf accuracy < 9.1E-10 Ry convergence has been achieved in 2 iterations total energy = -362.49742125 Ry Harris-Foulkes estimate = -362.49742125 Ry est. exchange err (dexx) = 0.00000001 Ry - averaged Fock potential = 26.48768208 Ry + Fock energy (full) = -13.24384488 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 550.5 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.08E-12, avg # of iterations = 5.1 total cpu time spent up to now is 563.2 secs total energy = -362.49742125 Ry Harris-Foulkes estimate = -362.49742126 Ry estimated scf accuracy < 7.2E-09 Ry iteration # 2 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 5.0 total cpu time spent up to now is 575.3 secs total energy = -362.49742125 Ry Harris-Foulkes estimate = -362.49742126 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 4.3 total cpu time spent up to now is 585.9 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0840 -52.9905 -28.0828 -28.0368 -27.9205 -27.8593 -27.8355 -27.7967 -12.1235 -10.9444 -10.2473 -10.1598 1.3972 1.8189 2.3804 3.1172 3.1652 4.5989 4.6761 5.0642 6.2827 6.6244 6.7135 7.1938 12.2533 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.1118 -53.0152 -28.0929 -28.0547 -28.0480 -27.9769 -27.9020 -27.8821 -11.7609 -10.6964 -10.3172 -10.2279 1.8505 2.1602 2.7827 3.1244 3.2152 4.2624 5.0855 5.1805 5.3720 6.2135 6.2332 7.1361 12.4254 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.1128 -53.0163 -28.2495 -28.1648 -28.0609 -28.0162 -27.9284 -27.8876 -11.2342 -10.4995 -10.4126 -10.3685 2.5378 2.5908 3.1266 3.1425 3.5109 3.7430 4.2676 5.3188 5.4014 5.7210 5.7630 6.7236 12.4000 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.1064 -53.0108 -28.3580 -28.2814 -28.0759 -27.9824 -27.9519 -27.8653 -10.7834 -10.5519 -10.4767 -10.3877 2.6468 2.7568 3.1534 3.4344 3.5866 3.8757 4.6395 4.6519 4.7782 5.8480 5.9407 5.9952 12.7096 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.1117 -53.0224 -28.1039 -28.0664 -27.9502 -27.8999 -27.8964 -27.8384 -11.9734 -10.9125 -10.3083 -10.1735 1.6163 2.0146 2.5878 3.1602 3.2065 4.5000 4.6923 5.1515 6.0165 6.3884 6.5672 7.1296 12.3337 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1254 -53.0311 -28.1046 -28.0720 -28.0600 -27.9903 -27.9272 -27.9168 -11.6418 -10.6718 -10.3973 -10.2552 2.0168 2.3536 2.7816 3.1430 3.4773 4.1535 4.8373 5.0827 5.2721 6.1859 6.2431 7.0414 12.4393 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.1105 -53.0167 -28.2431 -28.1625 -28.0607 -28.0066 -27.9400 -27.8918 -11.1797 -10.5748 -10.4106 -10.3773 2.5731 2.7471 2.9137 3.0884 3.6117 3.9655 4.1029 5.1379 5.3737 5.7067 5.8773 6.7526 12.2991 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0966 -53.0048 -28.3429 -28.2743 -28.0704 -27.9724 -27.9427 -27.8561 -10.8804 -10.6450 -10.4147 -10.3040 2.4650 2.7200 3.0012 3.2251 3.6426 4.1337 4.5395 4.8175 5.0957 5.7737 5.9132 6.0514 12.4760 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1467 -53.0568 -28.1310 -28.0933 -27.9826 -27.9640 -27.9585 -27.8856 -11.7196 -10.9468 -10.3762 -10.2079 1.9385 2.2517 2.9744 3.1906 3.3377 4.3714 4.6298 5.2390 5.5184 6.0589 6.4514 6.9786 12.5135 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1460 -53.0520 -28.1255 -28.0901 -28.0801 -28.0119 -27.9688 -27.9535 -11.4296 -10.7052 -10.4786 -10.2976 2.2972 2.6138 2.8880 3.1374 3.7781 4.1750 4.4611 4.8417 5.1273 5.9880 6.3357 6.8983 12.5611 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.1112 -53.0173 -28.2369 -28.1624 -28.0592 -28.0009 -27.9557 -27.9011 -11.0778 -10.6817 -10.4234 -10.3875 2.6488 2.8257 2.9291 3.0787 3.5214 3.7956 4.4055 4.9685 5.1994 5.7282 6.0525 6.7187 12.2537 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0799 -52.9880 -28.3214 -28.2554 -28.0506 -27.9525 -27.9246 -27.8350 -10.9642 -10.7814 -10.3396 -10.2589 2.2465 2.4579 3.0453 3.2281 3.6436 4.3081 4.3603 4.9187 5.4258 5.6452 5.8365 6.3106 12.2116 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1695 -53.0744 -28.1505 -28.0963 -28.0244 -28.0034 -27.9796 -27.9121 -11.4179 -11.1383 -10.3657 -10.2657 2.2332 2.3361 3.1907 3.2197 3.7851 4.2738 4.4523 4.8599 5.4430 5.7306 6.5429 6.7633 12.6966 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1607 -53.0643 -28.1385 -28.1044 -28.0970 -28.0166 -28.0053 -27.9713 -11.1657 -10.9102 -10.4449 -10.3549 2.5858 2.7086 3.0684 3.1412 3.8532 4.0560 4.5055 4.7501 5.0139 5.5145 6.5455 6.7481 12.7440 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.1154 -53.0190 -28.2355 -28.1674 -28.0575 -28.0050 -27.9651 -27.9117 -10.9464 -10.8046 -10.4317 -10.3934 2.7346 2.8142 2.9542 3.1733 3.4215 3.7353 4.4854 4.7657 5.3487 5.6300 6.2945 6.5558 12.3537 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0647 -52.9692 -28.3052 -28.2342 -28.0261 -27.9308 -27.9072 -27.8143 -11.0005 -10.8919 -10.3086 -10.2486 2.1386 2.2312 3.1483 3.2351 3.7498 4.0248 4.5691 4.8162 5.4056 5.4981 6.1853 6.4010 12.0916 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1167 -53.0392 -28.1056 -28.0878 -27.9546 -27.9474 -27.8926 -27.8516 -11.8695 -10.9198 -10.3621 -10.1765 1.5579 2.2707 2.7441 3.2029 3.2182 4.4163 4.8051 5.1754 5.7811 6.2860 6.4648 7.0637 12.2454 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1293 -53.0408 -28.1037 -28.0877 -28.0699 -27.9893 -27.9488 -27.9265 -11.5502 -10.6757 -10.4620 -10.2646 1.9478 2.6150 2.7352 3.2285 3.6353 4.0271 4.8471 4.9683 5.2328 6.1361 6.2664 6.9347 12.4603 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.1065 -53.0192 -28.2349 -28.1597 -28.0673 -27.9924 -27.9548 -27.8946 -11.1296 -10.6183 -10.4132 -10.4070 2.5122 2.8290 2.8885 2.9645 3.5969 4.0309 4.2933 4.9398 5.3560 5.6974 6.0059 6.7651 12.2650 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0871 -53.0045 -28.3260 -28.2742 -28.0688 -27.9650 -27.9354 -27.8560 -10.9659 -10.5275 -10.5114 -10.2817 2.2786 2.9130 2.9983 3.0380 3.3206 4.3600 4.6305 4.8155 5.2502 5.7146 5.9401 6.1980 12.3282 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1367 -53.0593 -28.1267 -28.1137 -27.9836 -27.9637 -27.9286 -27.8764 -11.6714 -10.9989 -10.3873 -10.1952 1.6927 2.3762 2.9771 3.1963 3.4085 4.4548 4.7739 5.2156 5.6013 6.0459 6.3141 6.8975 12.3217 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1426 -53.0549 -28.1141 -28.1070 -28.0916 -27.9983 -27.9697 -27.9527 -11.3775 -10.7640 -10.4802 -10.2893 2.0567 2.7404 2.7679 3.1391 3.9138 4.1438 4.7087 4.8317 5.2843 5.9964 6.2431 6.7628 12.5707 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.1085 -53.0207 -28.2292 -28.1575 -28.0718 -28.0005 -27.9607 -27.9035 -11.0352 -10.6939 -10.4370 -10.4227 2.5233 2.7301 2.7831 3.2095 3.3383 4.0654 4.5671 4.8764 5.3430 5.6748 6.1191 6.7173 12.2849 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0758 -52.9929 -28.3094 -28.2597 -28.0556 -27.9533 -27.9247 -27.8433 -11.0100 -10.6684 -10.4104 -10.2865 2.1443 2.5904 3.0070 3.2058 3.2514 4.3559 4.5282 4.7651 5.4977 5.8474 5.9394 6.3984 12.1901 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1588 -53.0692 -28.1589 -28.1240 -27.9937 -27.9802 -27.9623 -27.8945 -11.4142 -11.1928 -10.3507 -10.2356 1.9747 2.2122 3.1255 3.1480 3.8458 4.3294 4.7900 5.2227 5.5137 5.7588 6.3756 6.6359 12.5285 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1569 -53.0633 -28.1365 -28.1210 -28.1030 -28.0057 -27.9869 -27.9678 -11.1514 -10.9578 -10.4339 -10.3299 2.3214 2.5724 2.8774 2.9825 4.1045 4.3359 4.7010 5.0475 5.1059 5.5906 6.3791 6.5858 12.7367 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.1154 -53.0214 -28.2296 -28.1617 -28.0704 -28.0237 -27.9571 -27.9133 -10.9140 -10.7934 -10.4552 -10.4258 2.5907 2.6551 2.8169 3.0015 3.5421 3.8752 4.7305 4.9686 5.3989 5.5966 6.2959 6.5503 12.4264 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0683 -52.9764 -28.3031 -28.2382 -28.0364 -27.9427 -27.9138 -27.8272 -10.9873 -10.8176 -10.3472 -10.3120 2.1244 2.2905 3.0572 3.1177 3.5882 3.9835 4.5789 4.7051 5.6193 5.7221 6.2838 6.4727 12.1805 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1333 -53.0569 -28.1437 -28.1289 -27.9783 -27.9474 -27.9171 -27.8627 -11.5735 -11.1106 -10.3638 -10.2010 1.5830 2.2325 3.0028 3.1464 3.6791 4.6033 5.0114 5.2688 5.6512 6.0148 6.0281 6.7487 12.2158 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1441 -53.0573 -28.1295 -28.1232 -28.0919 -27.9915 -27.9677 -27.9514 -11.2785 -10.8754 -10.4502 -10.2955 1.9543 2.5927 2.7214 2.9619 4.2836 4.3313 4.9072 4.9824 5.3464 5.9959 6.0666 6.5222 12.5885 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.1112 -53.0233 -28.2240 -28.1505 -28.0856 -28.0251 -27.9545 -27.9098 -10.9557 -10.7194 -10.4673 -10.4603 2.4568 2.6157 2.6208 3.0112 3.5114 4.1407 4.8829 4.8942 5.4060 5.7353 6.1403 6.6601 12.3864 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0747 -52.9914 -28.3027 -28.2538 -28.0558 -27.9568 -27.9256 -27.8465 -11.0004 -10.5899 -10.5082 -10.3344 2.1025 2.6635 2.7647 3.0019 3.3526 4.1906 4.5848 4.6320 5.7541 5.9177 6.1709 6.5279 12.2209 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1410 -53.0525 -28.1697 -28.1366 -27.9598 -27.9411 -27.9282 -27.8588 -11.4149 -11.2781 -10.3202 -10.2183 1.7042 1.9257 3.0559 3.0692 4.0994 4.5022 5.1680 5.4823 5.6211 5.7735 6.1281 6.4803 12.3062 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1506 -53.0575 -28.1527 -28.1382 -28.0834 -27.9905 -27.9673 -27.9520 -11.1343 -11.0261 -10.4095 -10.3132 2.0609 2.2728 2.7591 2.8169 4.4969 4.6784 4.9626 5.2494 5.3414 5.7236 6.0864 6.2841 12.6665 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1178 -53.0238 -28.2231 -28.1513 -28.0890 -28.0509 -27.9494 -27.9171 -10.8579 -10.7725 -10.4998 -10.4723 2.4691 2.5086 2.6202 2.7450 3.7603 4.0188 4.9906 5.0821 5.5476 5.6896 6.2540 6.4980 12.5808 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0763 -52.9842 -28.3058 -28.2397 -28.0500 -27.9610 -27.9244 -27.8435 -10.9246 -10.7213 -10.4364 -10.4032 2.1643 2.3789 2.8185 2.9190 3.5605 3.8552 4.5791 4.6488 5.8951 5.9169 6.4307 6.5759 12.3572 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1264 -53.0331 -28.1740 -28.1357 -27.9253 -27.9184 -27.8933 -27.8278 -11.3966 -11.3696 -10.2978 -10.2181 1.5882 1.6456 3.0000 3.0324 4.4426 4.6506 5.2294 5.4742 5.6814 5.7891 6.1216 6.3554 12.2056 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1455 -53.0498 -28.1679 -28.1443 -28.0621 -27.9809 -27.9558 -27.9324 -11.1096 -11.0913 -10.3894 -10.3104 1.9558 2.0023 2.7146 2.7210 4.8020 4.9864 5.1349 5.4861 5.4877 5.7531 5.8012 5.9539 12.6023 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1212 -53.0247 -28.2194 -28.1414 -28.1030 -28.0723 -27.9449 -27.9211 -10.8049 -10.7511 -10.5506 -10.5029 2.4127 2.4324 2.5211 2.5510 3.9355 4.0645 5.0728 5.1335 5.7614 5.8267 6.2202 6.3711 12.8138 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0838 -52.9879 -28.3122 -28.2374 -28.0584 -27.9752 -27.9321 -27.8542 -10.8224 -10.6631 -10.5219 -10.4946 2.2870 2.4753 2.5718 2.7152 3.6233 3.7245 4.5668 4.6433 6.0225 6.0589 6.5627 6.6324 12.6117 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.5038 -42.4121 -19.3810 -19.3714 -19.2420 -19.2140 -19.1805 -19.1304 -3.4162 -3.3686 -2.3823 -2.3308 7.9738 8.0177 8.9348 8.9699 10.2413 10.2708 11.3846 11.4094 11.5913 11.6235 12.5038 12.5195 15.5559 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4693 -42.3773 -19.5968 -19.5240 -19.2954 -19.2667 -19.1921 -19.1602 -2.9202 -2.8660 -2.4351 -2.3823 7.9845 8.0040 8.8546 8.8783 9.9003 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.5123 -42.4181 -19.4124 -19.3940 -19.2089 -19.1945 -19.1340 -19.0489 -4.4445 -2.9055 -2.0791 -2.0163 7.1521 7.6417 7.8365 9.5425 9.6049 10.7841 10.7998 11.6230 13.2404 13.4925 13.5259 13.8513 14.7488 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4622 -42.3702 -19.6647 -19.5890 -19.2894 -19.2382 -19.2011 -19.1483 -2.6710 -2.6311 -2.6109 -2.5697 8.6184 8.6534 9.1675 9.1791 9.6669 9.6932 10.6196 10.6334 10.8362 10.9098 12.1638 12.1729 16.1771 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4693 -42.3773 -19.5968 -19.5240 -19.2954 -19.2667 -19.1921 -19.1602 -2.9202 -2.8660 -2.4351 -2.3823 7.9845 8.0040 8.8546 8.8783 9.9003 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.5038 -42.4121 -19.3810 -19.3714 -19.2420 -19.2140 -19.1805 -19.1304 -3.4162 -3.3686 -2.3823 -2.3308 7.9738 8.0177 8.9348 8.9699 10.2413 10.2708 11.3846 11.4094 11.5913 11.6235 12.5038 12.5195 15.5559 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4866 -42.3948 -19.4258 -19.3801 -19.2951 -19.2655 -19.2092 -19.2056 -3.0758 -3.0742 -2.4708 -2.4679 8.5413 8.5600 8.9969 9.0426 9.7320 9.7843 10.4956 10.5029 11.5477 11.5720 12.7771 12.7898 15.6022 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4866 -42.3948 -19.4258 -19.3801 -19.2951 -19.2655 -19.2092 -19.2056 -3.0758 -3.0742 -2.4708 -2.4679 8.5413 8.5600 8.9969 9.0426 9.7320 9.7843 10.4956 10.5029 11.5477 11.5720 12.7771 12.7898 15.6022 highest occupied, lowest unoccupied level (ev): 7.1938 12.0916 ! total energy = -362.49742125 Ry Harris-Foulkes estimate = -362.49742125 Ry estimated scf accuracy < 5.3E-11 Ry convergence has been achieved in 3 iterations total energy = -362.49742126 Ry Harris-Foulkes estimate = -362.49742126 Ry est. exchange err (dexx) = 1.7E-09 Ry - averaged Fock potential = 26.48769920 Ry + Fock energy (full) = -13.24385433 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 589.2 secs Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.97E-13, avg # of iterations = 5.1 total cpu time spent up to now is 608.2 secs End of self-consistent calculation k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): -53.0839 -52.9906 -28.0827 -28.0368 -27.9204 -27.8593 -27.8356 -27.7968 -12.1235 -10.9444 -10.2473 -10.1599 1.3972 1.8189 2.3804 3.1172 3.1651 4.5989 4.6761 5.0642 6.2827 6.6244 6.7135 7.1938 12.2533 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): -53.1117 -53.0153 -28.0928 -28.0546 -28.0480 -27.9769 -27.9020 -27.8822 -11.7609 -10.6965 -10.3172 -10.2280 1.8505 2.1602 2.7827 3.1244 3.2151 4.2624 5.0855 5.1805 5.3720 6.2135 6.2331 7.1360 12.4254 k = 0.0625 0.0625 0.4852 ( 36939 PWs) bands (ev): -53.1127 -53.0164 -28.2494 -28.1649 -28.0608 -28.0162 -27.9285 -27.8877 -11.2342 -10.4995 -10.4126 -10.3686 2.5378 2.5908 3.1266 3.1425 3.5109 3.7430 4.2676 5.3188 5.4014 5.7210 5.7629 6.7235 12.4000 k = 0.0625 0.0625 0.6793 ( 36896 PWs) bands (ev): -53.1063 -53.0109 -28.3579 -28.2815 -28.0758 -27.9824 -27.9519 -27.8654 -10.7833 -10.5519 -10.4767 -10.3877 2.6469 2.7568 3.1534 3.4344 3.5866 3.8757 4.6395 4.6519 4.7783 5.8480 5.9408 5.9952 12.7096 k = 0.0625 0.1875 0.0970 ( 36965 PWs) bands (ev): -53.1116 -53.0225 -28.1037 -28.0664 -27.9501 -27.8999 -27.8964 -27.8385 -11.9734 -10.9125 -10.3083 -10.1736 1.6163 2.0146 2.5878 3.1602 3.2065 4.5000 4.6923 5.1515 6.0165 6.3884 6.5672 7.1296 12.3337 k = 0.0625 0.1875 0.2911 ( 36981 PWs) bands (ev): -53.1253 -53.0312 -28.1045 -28.0720 -28.0599 -27.9904 -27.9272 -27.9168 -11.6418 -10.6718 -10.3973 -10.2553 2.0168 2.3537 2.7816 3.1431 3.4772 4.1535 4.8373 5.0827 5.2720 6.1859 6.2431 7.0414 12.4393 k = 0.0625 0.1875 0.4852 ( 36949 PWs) bands (ev): -53.1104 -53.0168 -28.2431 -28.1626 -28.0606 -28.0065 -27.9401 -27.8919 -11.1797 -10.5748 -10.4106 -10.3774 2.5731 2.7471 2.9137 3.0884 3.6117 3.9655 4.1029 5.1380 5.3736 5.7067 5.8773 6.7526 12.2991 k = 0.0625 0.1875 0.6793 ( 36915 PWs) bands (ev): -53.0965 -53.0049 -28.3429 -28.2744 -28.0703 -27.9725 -27.9426 -27.8562 -10.8804 -10.6450 -10.4147 -10.3040 2.4650 2.7200 3.0012 3.2251 3.6427 4.1337 4.5395 4.8175 5.0958 5.7737 5.9132 6.0514 12.4760 k = 0.0625 0.3125 0.0970 ( 36982 PWs) bands (ev): -53.1466 -53.0569 -28.1309 -28.0933 -27.9825 -27.9640 -27.9586 -27.8857 -11.7196 -10.9468 -10.3762 -10.2079 1.9384 2.2517 2.9744 3.1906 3.3377 4.3714 4.6298 5.2390 5.5184 6.0588 6.4514 6.9786 12.5135 k = 0.0625 0.3125 0.2911 ( 36987 PWs) bands (ev): -53.1459 -53.0521 -28.1254 -28.0900 -28.0801 -28.0120 -27.9689 -27.9536 -11.4296 -10.7052 -10.4786 -10.2977 2.2972 2.6138 2.8880 3.1374 3.7781 4.1750 4.4611 4.8417 5.1273 5.9880 6.3357 6.8983 12.5611 k = 0.0625 0.3125 0.4852 ( 36961 PWs) bands (ev): -53.1111 -53.0174 -28.2368 -28.1625 -28.0591 -28.0008 -27.9558 -27.9012 -11.0778 -10.6816 -10.4233 -10.3875 2.6488 2.8257 2.9291 3.0788 3.5214 3.7956 4.4055 4.9685 5.1993 5.7283 6.0525 6.7187 12.2537 k = 0.0625 0.3125 0.6793 ( 36930 PWs) bands (ev): -53.0798 -52.9881 -28.3213 -28.2554 -28.0505 -27.9526 -27.9245 -27.8351 -10.9642 -10.7814 -10.3396 -10.2589 2.2466 2.4579 3.0453 3.2281 3.6436 4.3081 4.3603 4.9187 5.4257 5.6452 5.8365 6.3106 12.2116 k = 0.0625 0.4375 0.0970 ( 36992 PWs) bands (ev): -53.1694 -53.0745 -28.1504 -28.0963 -28.0244 -28.0033 -27.9797 -27.9121 -11.4179 -11.1383 -10.3657 -10.2657 2.2332 2.3361 3.1907 3.2196 3.7851 4.2738 4.4523 4.8599 5.4429 5.7306 6.5429 6.7633 12.6966 k = 0.0625 0.4375 0.2911 ( 36993 PWs) bands (ev): -53.1606 -53.0644 -28.1384 -28.1044 -28.0969 -28.0167 -28.0054 -27.9714 -11.1657 -10.9101 -10.4448 -10.3549 2.5858 2.7086 3.0684 3.1412 3.8532 4.0560 4.5055 4.7502 5.0139 5.5145 6.5455 6.7481 12.7440 k = 0.0625 0.4375 0.4852 ( 36961 PWs) bands (ev): -53.1153 -53.0191 -28.2355 -28.1674 -28.0575 -28.0049 -27.9652 -27.9118 -10.9463 -10.8046 -10.4316 -10.3934 2.7346 2.8142 2.9542 3.1733 3.4215 3.7353 4.4854 4.7657 5.3487 5.6300 6.2945 6.5558 12.3537 k = 0.0625 0.4375 0.6793 ( 36948 PWs) bands (ev): -53.0646 -52.9692 -28.3051 -28.2342 -28.0261 -27.9309 -27.9071 -27.8144 -11.0005 -10.8919 -10.3086 -10.2486 2.1386 2.2312 3.1484 3.2351 3.7498 4.0248 4.5691 4.8162 5.4056 5.4981 6.1853 6.4009 12.0916 k = 0.1875 0.1875 0.0970 ( 36994 PWs) bands (ev): -53.1166 -53.0393 -28.1055 -28.0878 -27.9545 -27.9475 -27.8926 -27.8517 -11.8695 -10.9198 -10.3621 -10.1765 1.5579 2.2707 2.7441 3.2029 3.2181 4.4163 4.8051 5.1754 5.7811 6.2859 6.4647 7.0636 12.2453 k = 0.1875 0.1875 0.2911 ( 36993 PWs) bands (ev): -53.1292 -53.0409 -28.1036 -28.0876 -28.0699 -27.9894 -27.9489 -27.9265 -11.5502 -10.6757 -10.4620 -10.2646 1.9477 2.6151 2.7352 3.2285 3.6353 4.0271 4.8471 4.9682 5.2328 6.1361 6.2663 6.9346 12.4603 k = 0.1875 0.1875 0.4852 ( 36948 PWs) bands (ev): -53.1064 -53.0193 -28.2348 -28.1598 -28.0672 -27.9923 -27.9549 -27.8947 -11.1296 -10.6183 -10.4133 -10.4070 2.5122 2.8290 2.8885 2.9645 3.5969 4.0309 4.2933 4.9398 5.3560 5.6975 6.0059 6.7651 12.2650 k = 0.1875 0.1875 0.6793 ( 36942 PWs) bands (ev): -53.0870 -53.0046 -28.3259 -28.2743 -28.0687 -27.9651 -27.9353 -27.8561 -10.9659 -10.5275 -10.5114 -10.2817 2.2786 2.9130 2.9983 3.0380 3.3206 4.3600 4.6305 4.8156 5.2502 5.7146 5.9401 6.1980 12.3282 k = 0.1875 0.3125 0.0970 ( 37000 PWs) bands (ev): -53.1366 -53.0594 -28.1266 -28.1137 -27.9836 -27.9637 -27.9286 -27.8765 -11.6714 -10.9989 -10.3873 -10.1953 1.6927 2.3762 2.9770 3.1963 3.4085 4.4548 4.7739 5.2155 5.6013 6.0458 6.3141 6.8975 12.3217 k = 0.1875 0.3125 0.2911 ( 36984 PWs) bands (ev): -53.1425 -53.0550 -28.1140 -28.1070 -28.0915 -27.9984 -27.9697 -27.9528 -11.3775 -10.7639 -10.4802 -10.2893 2.0567 2.7405 2.7679 3.1391 3.9138 4.1438 4.7087 4.8317 5.2843 5.9964 6.2431 6.7628 12.5707 k = 0.1875 0.3125 0.4852 ( 36959 PWs) bands (ev): -53.1084 -53.0208 -28.2291 -28.1576 -28.0717 -28.0004 -27.9607 -27.9036 -11.0352 -10.6939 -10.4370 -10.4227 2.5233 2.7302 2.7831 3.2095 3.3383 4.0654 4.5671 4.8764 5.3430 5.6748 6.1191 6.7173 12.2849 k = 0.1875 0.3125 0.6793 ( 36966 PWs) bands (ev): -53.0757 -52.9930 -28.3093 -28.2598 -28.0555 -27.9534 -27.9246 -27.8434 -11.0100 -10.6684 -10.4104 -10.2865 2.1443 2.5904 3.0070 3.2058 3.2514 4.3559 4.5282 4.7651 5.4976 5.8474 5.9394 6.3983 12.1901 k = 0.1875 0.4375 0.0970 ( 37003 PWs) bands (ev): -53.1587 -53.0693 -28.1588 -28.1240 -27.9937 -27.9802 -27.9623 -27.8946 -11.4142 -11.1928 -10.3506 -10.2356 1.9747 2.2122 3.1254 3.1481 3.8458 4.3294 4.7900 5.2227 5.5137 5.7588 6.3756 6.6359 12.5284 k = 0.1875 0.4375 0.2911 ( 36967 PWs) bands (ev): -53.1568 -53.0634 -28.1365 -28.1209 -28.1029 -28.0058 -27.9869 -27.9679 -11.1514 -10.9577 -10.4339 -10.3299 2.3214 2.5724 2.8774 2.9825 4.1046 4.3359 4.7010 5.0475 5.1059 5.5906 6.3791 6.5858 12.7367 k = 0.1875 0.4375 0.4852 ( 36977 PWs) bands (ev): -53.1153 -53.0215 -28.2295 -28.1618 -28.0704 -28.0237 -27.9572 -27.9134 -10.9140 -10.7934 -10.4552 -10.4259 2.5907 2.6551 2.8169 3.0015 3.5421 3.8752 4.7305 4.9686 5.3989 5.5966 6.2959 6.5503 12.4264 k = 0.1875 0.4375 0.6793 ( 36972 PWs) bands (ev): -53.0682 -52.9765 -28.3030 -28.2382 -28.0364 -27.9427 -27.9137 -27.8273 -10.9872 -10.8177 -10.3471 -10.3121 2.1244 2.2905 3.0572 3.1177 3.5882 3.9835 4.5790 4.7051 5.6192 5.7221 6.2837 6.4727 12.1805 k = 0.3125 0.3125 0.0970 ( 36991 PWs) bands (ev): -53.1332 -53.0570 -28.1436 -28.1289 -27.9783 -27.9473 -27.9171 -27.8628 -11.5735 -11.1106 -10.3638 -10.2010 1.5830 2.2325 3.0028 3.1464 3.6790 4.6034 5.0114 5.2688 5.6512 6.0148 6.0281 6.7487 12.2158 k = 0.3125 0.3125 0.2911 ( 36968 PWs) bands (ev): -53.1441 -53.0574 -28.1295 -28.1231 -28.0919 -27.9916 -27.9677 -27.9514 -11.2785 -10.8753 -10.4502 -10.2956 1.9543 2.5928 2.7214 2.9620 4.2836 4.3313 4.9072 4.9824 5.3464 5.9959 6.0666 6.5222 12.5884 k = 0.3125 0.3125 0.4852 ( 36984 PWs) bands (ev): -53.1111 -53.0234 -28.2239 -28.1506 -28.0855 -28.0251 -27.9545 -27.9099 -10.9557 -10.7194 -10.4673 -10.4603 2.4568 2.6156 2.6208 3.0112 3.5114 4.1406 4.8830 4.8942 5.4060 5.7353 6.1402 6.6600 12.3864 k = 0.3125 0.3125 0.6793 ( 36969 PWs) bands (ev): -53.0746 -52.9915 -28.3026 -28.2539 -28.0556 -27.9568 -27.9255 -27.8466 -11.0003 -10.5900 -10.5083 -10.3344 2.1025 2.6635 2.7646 3.0019 3.3526 4.1906 4.5848 4.6319 5.7540 5.9177 6.1709 6.5279 12.2209 k = 0.3125 0.4375 0.0970 ( 36994 PWs) bands (ev): -53.1409 -53.0526 -28.1696 -28.1366 -27.9598 -27.9411 -27.9282 -27.8589 -11.4149 -11.2781 -10.3202 -10.2183 1.7042 1.9257 3.0558 3.0692 4.0994 4.5022 5.1681 5.4823 5.6211 5.7734 6.1281 6.4803 12.3062 k = 0.3125 0.4375 0.2911 ( 36964 PWs) bands (ev): -53.1505 -53.0576 -28.1527 -28.1382 -28.0833 -27.9906 -27.9673 -27.9520 -11.1343 -11.0260 -10.4094 -10.3132 2.0609 2.2728 2.7591 2.8169 4.4970 4.6784 4.9626 5.2494 5.3415 5.7235 6.0864 6.2841 12.6665 k = 0.3125 0.4375 0.4852 ( 36991 PWs) bands (ev): -53.1177 -53.0239 -28.2230 -28.1514 -28.0889 -28.0508 -27.9494 -27.9171 -10.8579 -10.7726 -10.4998 -10.4723 2.4690 2.5086 2.6202 2.7450 3.7604 4.0188 4.9906 5.0821 5.5475 5.6895 6.2540 6.4979 12.5809 k = 0.3125 0.4375 0.6793 ( 36987 PWs) bands (ev): -53.0762 -52.9842 -28.3057 -28.2398 -28.0498 -27.9610 -27.9243 -27.8436 -10.9246 -10.7214 -10.4365 -10.4032 2.1642 2.3789 2.8184 2.9189 3.5605 3.8552 4.5791 4.6487 5.8950 5.9168 6.4306 6.5758 12.3573 k = 0.4375 0.4375 0.0970 ( 36991 PWs) bands (ev): -53.1264 -53.0332 -28.1739 -28.1357 -27.9253 -27.9184 -27.8934 -27.8279 -11.3966 -11.3696 -10.2977 -10.2181 1.5882 1.6456 3.0000 3.0324 4.4427 4.6506 5.2294 5.4742 5.6815 5.7890 6.1216 6.3554 12.2056 k = 0.4375 0.4375 0.2911 ( 36973 PWs) bands (ev): -53.1455 -53.0499 -28.1679 -28.1443 -28.0620 -27.9810 -27.9558 -27.9324 -11.1096 -11.0913 -10.3893 -10.3104 1.9558 2.0024 2.7146 2.7210 4.8020 4.9864 5.1349 5.4862 5.4878 5.7531 5.8012 5.9539 12.6023 k = 0.4375 0.4375 0.4852 ( 36976 PWs) bands (ev): -53.1210 -53.0248 -28.2193 -28.1415 -28.1029 -28.0722 -27.9449 -27.9211 -10.8049 -10.7512 -10.5507 -10.5029 2.4127 2.4324 2.5211 2.5510 3.9355 4.0645 5.0728 5.1335 5.7613 5.8266 6.2202 6.3710 12.8139 k = 0.4375 0.4375 0.6793 ( 36986 PWs) bands (ev): -53.0836 -52.9880 -28.3121 -28.2374 -28.0583 -27.9751 -27.9320 -27.8542 -10.8224 -10.6632 -10.5220 -10.4946 2.2870 2.4753 2.5718 2.7152 3.6232 3.7245 4.5668 4.6433 6.0223 6.0587 6.5626 6.6323 12.6118 k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): -42.5037 -42.4122 -19.3809 -19.3714 -19.2420 -19.2141 -19.1805 -19.1305 -3.4162 -3.3687 -2.3823 -2.3308 7.9738 8.0176 8.9348 8.9699 10.2413 10.2707 11.3846 11.4094 11.5913 11.6235 12.5038 12.5195 15.5560 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): -42.4692 -42.3774 -19.5967 -19.5241 -19.2954 -19.2666 -19.1922 -19.1602 -2.9201 -2.8660 -2.4351 -2.3823 7.9845 8.0040 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 k = 0.0000 0.0000 0.0000 ( 37043 PWs) bands (ev): -42.5122 -42.4182 -19.4124 -19.3940 -19.2089 -19.1946 -19.1339 -19.0490 -4.4445 -2.9055 -2.0791 -2.0164 7.1521 7.6417 7.8365 9.5425 9.6049 10.7841 10.7998 11.6230 13.2404 13.4925 13.5259 13.8513 14.7488 k = 0.0000 0.0000 0.7763 ( 36910 PWs) bands (ev): -42.4621 -42.3703 -19.6647 -19.5891 -19.2893 -19.2381 -19.2012 -19.1484 -2.6709 -2.6311 -2.6109 -2.5697 8.6185 8.6534 9.1675 9.1791 9.6669 9.6931 10.6196 10.6334 10.8363 10.9098 12.1638 12.1729 16.1772 k = 0.2500 0.5000-0.5823 ( 36986 PWs) bands (ev): -42.4692 -42.3774 -19.5967 -19.5241 -19.2954 -19.2666 -19.1922 -19.1602 -2.9201 -2.8660 -2.4351 -2.3823 7.9845 8.0040 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 k = 0.2500 0.5000 0.1941 ( 37004 PWs) bands (ev): -42.5037 -42.4122 -19.3809 -19.3714 -19.2420 -19.2141 -19.1805 -19.1305 -3.4162 -3.3687 -2.3823 -2.3308 7.9738 8.0176 8.9348 8.9699 10.2413 10.2707 11.3846 11.4094 11.5913 11.6235 12.5038 12.5195 15.5560 k = 0.5000 0.0000-0.3882 ( 36952 PWs) bands (ev): -42.4865 -42.3949 -19.4257 -19.3801 -19.2950 -19.2655 -19.2093 -19.2057 -3.0758 -3.0742 -2.4708 -2.4679 8.5414 8.5600 8.9969 9.0426 9.7320 9.7843 10.4956 10.5029 11.5477 11.5720 12.7771 12.7898 15.6022 k = 0.5000 0.0000 0.3882 ( 36952 PWs) bands (ev): -42.4865 -42.3949 -19.4257 -19.3801 -19.2950 -19.2655 -19.2093 -19.2057 -3.0758 -3.0742 -2.4708 -2.4679 8.5414 8.5600 8.9969 9.0426 9.7320 9.7843 10.4956 10.5029 11.5477 11.5720 12.7771 12.7898 15.6022 highest occupied, lowest unoccupied level (ev): 7.1938 12.0916 ! total energy = -362.49742126 Ry Harris-Foulkes estimate = -362.49742126 Ry estimated scf accuracy < 4.1E-10 Ry convergence has been achieved in 1 iterations !! total energy = -362.49742126 Ry Harris-Foulkes estimate = -362.49742126 Ry est. exchange err (dexx) = 3.2E-10 Ry - averaged Fock potential = 26.48771305 Ry + Fock energy (full) = -13.24385872 Ry EXX self-consistency reached Writing output data file TiO2-rutile.save init_run : 1.73s CPU 1.81s WALL ( 1 calls) electrons : 564.66s CPU 578.45s WALL ( 9 calls) Called by init_run: wfcinit : 0.82s CPU 0.85s WALL ( 1 calls) potinit : 0.51s CPU 0.55s WALL ( 1 calls) Called by electrons: c_bands : 511.11s CPU 523.65s WALL ( 67 calls) sum_band : 26.79s CPU 27.32s WALL ( 67 calls) v_of_rho : 19.53s CPU 19.98s WALL ( 68 calls) mix_rho : 5.29s CPU 5.45s WALL ( 67 calls) Called by c_bands: init_us_2 : 0.96s CPU 1.01s WALL ( 135 calls) cegterg : 434.02s CPU 445.69s WALL ( 67 calls) Called by sum_band: Called by *egterg: h_psi : 421.73s CPU 432.98s WALL ( 390 calls) g_psi : 0.61s CPU 0.61s WALL ( 322 calls) cdiaghg : 0.58s CPU 0.61s WALL ( 380 calls) Called by h_psi: h_psi:pot : 120.17s CPU 121.94s WALL ( 390 calls) h_psi:calbec : 1.13s CPU 1.15s WALL ( 390 calls) vloc_psi : 117.37s CPU 119.11s WALL ( 390 calls) add_vuspsi : 1.66s CPU 1.68s WALL ( 390 calls) General routines calbec : 1.13s CPU 1.15s WALL ( 390 calls) fft : 13.49s CPU 14.02s WALL ( 738 calls) fftw : 118.96s CPU 120.97s WALL ( 12987 calls) fftc : 232.44s CPU 240.93s WALL ( 209325 calls) fftcw : 9.97s CPU 10.38s WALL ( 8598 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatt_xy : 53.43s CPU 53.83s WALL ( 231648 calls) fft_scatt_yz : 81.74s CPU 90.99s WALL ( 231648 calls) EXX routines exx_grid : 0.08s CPU 0.08s WALL ( 1 calls) exxinit : 10.79s CPU 11.24s WALL ( 9 calls) vexx : 300.73s CPU 310.21s WALL ( 270 calls) exxenergy : 16.86s CPU 17.31s WALL ( 17 calls) PWSCF : 9m57.19s CPU 10m13.45s WALL This run was terminated on: 11:58:56 6Mar2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=