Program PWSCF v.6.8 starts on 20Feb2023 at 20:12:49 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 10 processor cores Number of MPI processes: 10 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 10 171150 MiB available memory on the printing compute node when the environment starts Reading input from scf.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) = 4 IMPORTANT: XC functional enforced from input : Exchange-correlation= HSE ( 1 4 12 4 0 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want EXX fraction changed: 0.25 ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 S 3.180 193.230 V 2.952 374.666 Message from routine setup : BEWARE: nonlinear core correction is not consistent with hybrid XC EXX: q-point mesh: 2 2 1 EXX: setup a grid of 64 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.0000046 -0.5773530 0.0000011 5 1 -0.4999977 -0.2886725 -0.0000016 30 1 -0.4999931 -0.8660255 -0.0000006 34 1 -0.0000011 0.1443383 -0.0000003 2 1 0.0000034 -0.4330148 0.0000008 4 -1 -0.4999989 -0.1443343 -0.0000019 31 1 0.5000011 -0.1443422 0.0000024 33 -1 -0.0000023 0.2886765 -0.0000005 3 1 0.0000023 -0.2886765 0.0000005 3 -1 -0.5000000 0.0000040 -0.0000022 32 1 0.5000000 -0.0000040 0.0000022 32 -1 -0.0000034 0.4330148 -0.0000008 4 1 0.0000011 -0.1443383 0.0000003 2 -1 -0.5000011 0.1443422 -0.0000024 33 1 0.4999989 0.1443343 0.0000019 31 -1 0.1249994 0.0721681 0.0000004 6 1 0.1250040 -0.5051849 0.0000015 10 1 -0.3749983 -0.2165044 -0.0000012 22 -1 -0.3750029 0.3608486 -0.0000023 26 -1 0.1249983 0.2165064 0.0000001 7 1 0.1250029 -0.3608466 0.0000012 11 1 -0.3749994 -0.0721662 -0.0000015 29 -1 -0.3749948 -0.6495192 -0.0000004 25 -1 0.1249971 0.3608446 -0.0000001 8 1 0.1250017 -0.2165084 0.0000009 12 1 -0.3750006 0.0721721 -0.0000018 28 -1 -0.3749960 -0.5051809 -0.0000007 24 -1 0.1249960 0.5051829 -0.0000004 9 1 0.1250006 -0.0721701 0.0000007 13 1 -0.3750017 0.2165104 -0.0000020 27 -1 -0.3749971 -0.3608427 -0.0000010 23 -1 0.2499989 0.1443363 0.0000008 14 1 0.2500034 -0.4330167 0.0000019 18 1 -0.2499989 -0.1443363 -0.0000008 14 -1 -0.2500034 0.4330167 -0.0000019 18 -1 0.2499977 0.2886745 0.0000005 15 1 0.2500023 -0.2886785 0.0000016 19 1 -0.2500000 0.0000020 -0.0000011 21 -1 -0.2499954 -0.5773510 -0.0000000 17 -1 0.2499966 0.4330128 0.0000003 16 1 0.2500011 -0.1443402 0.0000013 20 1 -0.2500011 0.1443402 -0.0000013 20 -1 -0.2499966 -0.4330128 -0.0000003 16 -1 0.2499954 0.5773510 0.0000000 17 1 0.2500000 -0.0000020 0.0000011 21 1 -0.2500023 0.2886785 -0.0000016 19 -1 -0.2499977 -0.2886745 -0.0000005 15 -1 0.3749983 0.2165044 0.0000012 22 1 0.3750029 -0.3608486 0.0000023 26 1 -0.1249994 -0.0721681 -0.0000004 6 -1 -0.1250040 0.5051849 -0.0000015 10 -1 0.3749971 0.3608427 0.0000010 23 1 0.3750017 -0.2165104 0.0000020 27 1 -0.1250006 0.0721701 -0.0000007 13 -1 -0.1249960 -0.5051829 0.0000004 9 -1 0.3749960 0.5051809 0.0000007 24 1 0.3750006 -0.0721721 0.0000018 28 1 -0.1250017 0.2165084 -0.0000009 12 -1 -0.1249971 -0.3608446 0.0000001 8 -1 0.3749948 0.6495192 0.0000004 25 1 0.3749994 0.0721662 0.0000015 29 1 -0.1250029 0.3608466 -0.0000012 11 -1 -0.1249983 -0.2165064 -0.0000001 7 -1 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 157 79 25 29141 10295 1801 Max 158 81 26 29158 10304 1813 Sum 1573 793 253 291505 102977 18061 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 5.9806 a.u. unit-cell volume = 1066.7222 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 25.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 640.0000 Ry cutoff for Fock operator = 320.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= HSE ( 1 4 12 4 0 0 0) EXX-fraction = 0.25 celldm(1)= 5.980580 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 0.000008 -0.000005 ) a(2) = ( -0.499993 0.866017 0.000004 ) a(3) = ( -0.000025 0.000011 5.758282 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.999995 0.577345 0.000003 ) b(2) = ( -0.000009 1.154706 -0.000002 ) b(3) = ( 0.000001 -0.000000 0.173663 ) PseudoPot. # 1 for S read from file: /scratch/21mt91r29/tmdc/pseudo/S.upf MD5 check sum: 6027e7704d67ae28863b2247926ce6f3 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for V read from file: /scratch/21mt91r29/tmdc/pseudo/V.upf MD5 check sum: 40fb93c06b4f9d8c28c5ccd071294a04 Pseudo is Norm-conserving + core correction, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1536 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S ( 1.00) V 13.00 50.94150 V ( 1.00) Starting magnetic structure atomic species magnetization S 1.000 V 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 V tau( 1) = ( 0.0000133 0.0000290 2.2027864 ) 2 S tau( 2) = ( 0.5000192 0.2887029 2.6716360 ) 3 S tau( 3) = ( 0.5000067 0.2887050 1.7339440 ) number of k points= 34 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.0000011 0.1443383 -0.0000003), wk = 0.0312500 k( 3) = ( -0.0000023 0.2886765 -0.0000005), wk = 0.0312500 k( 4) = ( -0.0000034 0.4330148 -0.0000008), wk = 0.0312500 k( 5) = ( 0.0000046 -0.5773530 0.0000011), wk = 0.0156250 k( 6) = ( 0.1249994 0.0721681 0.0000004), wk = 0.0312500 k( 7) = ( 0.1249983 0.2165064 0.0000001), wk = 0.0312500 k( 8) = ( 0.1249971 0.3608446 -0.0000001), wk = 0.0312500 k( 9) = ( 0.1249960 0.5051829 -0.0000004), wk = 0.0312500 k( 10) = ( 0.1250040 -0.5051849 0.0000015), wk = 0.0312500 k( 11) = ( 0.1250029 -0.3608466 0.0000012), wk = 0.0312500 k( 12) = ( 0.1250017 -0.2165084 0.0000009), wk = 0.0312500 k( 13) = ( 0.1250006 -0.0721701 0.0000007), wk = 0.0312500 k( 14) = ( 0.2499989 0.1443363 0.0000008), wk = 0.0312500 k( 15) = ( 0.2499977 0.2886745 0.0000005), wk = 0.0312500 k( 16) = ( 0.2499966 0.4330128 0.0000003), wk = 0.0312500 k( 17) = ( 0.2499954 0.5773510 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500034 -0.4330167 0.0000019), wk = 0.0312500 k( 19) = ( 0.2500023 -0.2886785 0.0000016), wk = 0.0312500 k( 20) = ( 0.2500011 -0.1443402 0.0000013), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000020 0.0000011), wk = 0.0312500 k( 22) = ( 0.3749983 0.2165044 0.0000012), wk = 0.0312500 k( 23) = ( 0.3749971 0.3608427 0.0000010), wk = 0.0312500 k( 24) = ( 0.3749960 0.5051809 0.0000007), wk = 0.0312500 k( 25) = ( 0.3749948 0.6495192 0.0000004), wk = 0.0312500 k( 26) = ( 0.3750029 -0.3608486 0.0000023), wk = 0.0312500 k( 27) = ( 0.3750017 -0.2165104 0.0000020), wk = 0.0312500 k( 28) = ( 0.3750006 -0.0721721 0.0000018), wk = 0.0312500 k( 29) = ( 0.3749994 0.0721662 0.0000015), wk = 0.0312500 k( 30) = ( -0.4999977 -0.2886725 -0.0000016), wk = 0.0156250 k( 31) = ( -0.4999989 -0.1443343 -0.0000019), wk = 0.0312500 k( 32) = ( -0.5000000 0.0000040 -0.0000022), wk = 0.0312500 k( 33) = ( -0.5000011 0.1443422 -0.0000024), wk = 0.0312500 k( 34) = ( -0.4999931 -0.8660255 -0.0000006), wk = 0.0156250 Dense grid: 291505 G-vectors FFT dimensions: ( 50, 50, 288) Smooth grid: 102977 G-vectors FFT dimensions: ( 36, 36, 200) Estimated max dynamical RAM per process > 1.30 GB Estimated total dynamical RAM > 13.02 GB Generating pointlists ... new r_m : 0.3068 (alat units) 1.8348 (a.u.) for type 1 new r_m : 0.3068 (alat units) 1.8348 (a.u.) for type 2 Initial potential from superposition of free atoms starting charge 24.99889, renormalised to 25.00000 negative rho (up, down): 8.349E-07 8.761E-07 Starting wfcs are 18 randomized atomic wfcs + 12 random wfcs total cpu time spent up to now is 2.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 9.1 secs total energy = -190.63190542 Ry estimated scf accuracy < 1.38564392 Ry total magnetization = 1.83 Bohr mag/cell absolute magnetization = 3.83 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 5.3 total cpu time spent up to now is 13.9 secs total energy = -190.54680151 Ry estimated scf accuracy < 18.73478554 Ry total magnetization = 0.37 Bohr mag/cell absolute magnetization = 0.95 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 5.0 total cpu time spent up to now is 18.8 secs total energy = -191.86089728 Ry estimated scf accuracy < 1.60513839 Ry total magnetization = 0.37 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 1.6 negative rho (up, down): 1.074E-02 8.260E-03 total cpu time spent up to now is 21.8 secs total energy = -191.88829570 Ry estimated scf accuracy < 0.50796987 Ry total magnetization = 0.25 Bohr mag/cell absolute magnetization = 1.17 Bohr mag/cell iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 2.7 negative rho (up, down): 8.644E-03 6.548E-03 total cpu time spent up to now is 25.1 secs total energy = -191.98334741 Ry estimated scf accuracy < 0.03936538 Ry total magnetization = -0.19 Bohr mag/cell absolute magnetization = 1.10 Bohr mag/cell iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 4.3 negative rho (up, down): 1.774E-03 1.462E-03 total cpu time spent up to now is 29.0 secs total energy = -191.98813764 Ry estimated scf accuracy < 0.02290021 Ry total magnetization = -0.54 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.16E-05, avg # of iterations = 3.4 negative rho (up, down): 1.501E-03 1.250E-03 total cpu time spent up to now is 32.4 secs total energy = -191.99042174 Ry estimated scf accuracy < 0.00480291 Ry total magnetization = -0.64 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.4 negative rho (up, down): 1.831E-03 1.525E-03 total cpu time spent up to now is 36.1 secs total energy = -191.99186309 Ry estimated scf accuracy < 0.00131661 Ry total magnetization = -0.66 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 2.4 negative rho (up, down): 1.053E-04 9.962E-05 total cpu time spent up to now is 39.3 secs total energy = -191.99235768 Ry estimated scf accuracy < 0.00244240 Ry total magnetization = -0.77 Bohr mag/cell absolute magnetization = 0.90 Bohr mag/cell iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 6.1 total cpu time spent up to now is 43.8 secs total energy = -191.99285268 Ry estimated scf accuracy < 0.00013465 Ry total magnetization = -0.84 Bohr mag/cell absolute magnetization = 0.97 Bohr mag/cell iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 5.2 negative rho (up, down): 2.175E-05 2.068E-05 total cpu time spent up to now is 48.6 secs total energy = -191.99334427 Ry estimated scf accuracy < 0.00020010 Ry total magnetization = -0.93 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 5.1 total cpu time spent up to now is 52.9 secs total energy = -191.99337484 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = -0.93 Bohr mag/cell absolute magnetization = 1.14 Bohr mag/cell iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 3.8 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6957 magn= -0.7983 atom 2 (R=0.307) charge= 3.9710 magn= 0.0366 atom 3 (R=0.307) charge= 3.9710 magn= 0.0366 total cpu time spent up to now is 56.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -64.9765 -38.8148 -38.7647 -38.7646 -15.2700 -13.9584 -6.2309 -2.8046 -2.8045 -2.5923 -1.9445 -1.9444 -0.0498 1.6298 1.6299 2.0037 2.0038 4.2659 4.5789 5.3645 6.1601 6.8134 7.9847 8.2614 9.4517 9.4520 10.2964 10.7717 11.4518 11.4522 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -64.9741 -38.8103 -38.7877 -38.7700 -15.0564 -13.8157 -6.0209 -3.3810 -2.9994 -2.6928 -2.2484 -1.9553 -0.1819 1.3745 1.5811 1.7570 1.8792 4.5918 4.8795 5.7057 6.8948 7.0985 8.2183 9.0718 9.0834 10.1557 10.3832 10.6294 10.6571 11.8456 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -64.9683 -38.8429 -38.7994 -38.7828 -14.4807 -13.4315 -5.5711 -4.5988 -4.0206 -2.8312 -2.4317 -2.2061 -0.6965 1.3188 1.3307 1.5471 2.2975 5.3924 5.7316 6.5203 7.4924 7.8093 7.8506 8.2333 9.0210 10.5921 10.9862 11.1995 11.7627 11.9884 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -64.9625 -38.8977 -38.7956 -38.7886 -13.7770 -12.9682 -6.1712 -5.1905 -4.7790 -3.2935 -2.3618 -2.1982 -1.0391 1.0632 1.4290 2.1624 2.5589 5.5653 6.7703 6.7841 7.1594 7.4909 8.2232 8.7437 9.9979 10.1643 10.3998 11.4829 12.3391 12.4379 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -64.9601 -38.9202 -38.8009 -38.7841 -13.4238 -12.7416 -6.7200 -5.7057 -4.6277 -3.4624 -2.3931 -2.1156 -1.0037 1.0103 1.4882 2.4896 2.6366 4.8105 6.5990 6.9867 7.5034 8.5674 9.2724 9.4413 9.9607 9.9848 10.3461 10.5100 11.3884 11.5007 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -64.9741 -38.8103 -38.7877 -38.7699 -15.0565 -13.8157 -6.0209 -3.3811 -2.9995 -2.6927 -2.2483 -1.9554 -0.1819 1.3746 1.5810 1.7571 1.8791 4.5917 4.8795 5.7057 6.8948 7.0985 8.2183 9.0717 9.0834 10.1558 10.3831 10.6293 10.6571 11.8455 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -64.9700 -38.8243 -38.8026 -38.7815 -14.6606 -13.5509 -5.6745 -4.1981 -3.5594 -3.0148 -2.6287 -1.8946 -0.5140 1.2496 1.2540 1.4697 2.2736 5.1642 5.4579 6.2944 7.6311 7.8151 8.5622 8.6925 9.2265 9.6859 10.3328 10.7927 11.4601 11.6224 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -64.9642 -38.8737 -38.7999 -38.7918 -14.0087 -13.1155 -5.6603 -4.7927 -4.6670 -3.5112 -2.8084 -2.1209 -0.8397 1.0858 1.3993 1.5865 2.5972 6.0480 6.5108 6.9842 7.5024 8.1761 8.2342 8.6568 9.4652 9.9761 10.4066 11.0265 11.8179 12.3150 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -64.9601 -38.9082 -38.8131 -38.7841 -13.4454 -12.7443 -6.3917 -5.5537 -4.6119 -3.6830 -3.0024 -2.3596 -0.7552 1.1352 1.4526 2.0814 2.6550 5.2221 7.4901 7.6425 7.8373 8.3214 8.8331 9.2100 9.2264 10.3923 10.6031 11.2241 11.8056 11.9691 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -64.9601 -38.9081 -38.8131 -38.7841 -13.4454 -12.7443 -6.3917 -5.5537 -4.6119 -3.6830 -3.0024 -2.3596 -0.7552 1.1352 1.4526 2.0814 2.6551 5.2221 7.4901 7.6425 7.8373 8.3214 8.8331 9.2100 9.2264 10.3923 10.6031 11.2241 11.8055 11.9690 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -64.9642 -38.8737 -38.7999 -38.7918 -14.0087 -13.1155 -5.6604 -4.7927 -4.6671 -3.5111 -2.8083 -2.1209 -0.8397 1.0858 1.3993 1.5865 2.5973 6.0480 6.5108 6.9842 7.5024 8.1760 8.2342 8.6568 9.4653 9.9761 10.4065 11.0263 11.8178 12.3149 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -64.9700 -38.8243 -38.8026 -38.7816 -14.6606 -13.5509 -5.6745 -4.1981 -3.5594 -3.0149 -2.6288 -1.8946 -0.5140 1.2495 1.2539 1.4698 2.2737 5.1642 5.4579 6.2944 7.6312 7.8150 8.5621 8.6925 9.2265 9.6858 10.3327 10.7927 11.4601 11.6224 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -64.9741 -38.8103 -38.7877 -38.7700 -15.0564 -13.8157 -6.0209 -3.3810 -2.9994 -2.6928 -2.2484 -1.9553 -0.1819 1.3746 1.5811 1.7570 1.8791 4.5918 4.8795 5.7057 6.8948 7.0985 8.2183 9.0718 9.0834 10.1556 10.3832 10.6294 10.6571 11.8456 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -64.9683 -38.8430 -38.7994 -38.7828 -14.4808 -13.4316 -5.5711 -4.5989 -4.0206 -2.8311 -2.4316 -2.2061 -0.6965 1.3189 1.3306 1.5471 2.2975 5.3923 5.7316 6.5203 7.4925 7.8093 7.8505 8.2334 9.0210 10.5920 10.9862 11.1996 11.7626 11.9883 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -64.9642 -38.8738 -38.7999 -38.7918 -14.0087 -13.1155 -5.6603 -4.7927 -4.6670 -3.5111 -2.8083 -2.1209 -0.8397 1.0858 1.3993 1.5865 2.5972 6.0479 6.5107 6.9841 7.5024 8.1761 8.2343 8.6568 9.4652 9.9761 10.4065 11.0264 11.8179 12.3149 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -64.9601 -38.8916 -38.8298 -38.7841 -13.4665 -12.7470 -5.9342 -5.3561 -4.4947 -3.9573 -3.9427 -2.3050 -0.6368 1.2201 1.4265 1.6792 2.7618 5.8688 7.2168 7.5753 8.1170 8.9680 9.1216 9.6242 9.8249 10.5714 10.9946 11.2089 11.3674 11.9913 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -64.9584 -38.8938 -38.8474 -38.7810 -13.2141 -12.5731 -5.9284 -5.6842 -4.6888 -4.2779 -4.0571 -2.4608 -0.3927 0.9769 1.7488 1.8031 2.8274 5.3219 6.9075 8.2769 9.0178 9.5818 10.0700 10.0969 10.3163 10.8133 10.9673 11.2870 11.3356 12.1971 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -64.9601 -38.8916 -38.8298 -38.7841 -13.4665 -12.7469 -5.9342 -5.3562 -4.4947 -3.9573 -3.9427 -2.3050 -0.6368 1.2202 1.4266 1.6791 2.7618 5.8687 7.2168 7.5754 8.1171 8.9681 9.1215 9.6242 9.8247 10.5714 10.9946 11.2089 11.3674 11.9912 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -64.9642 -38.8737 -38.7999 -38.7918 -14.0087 -13.1155 -5.6604 -4.7927 -4.6671 -3.5112 -2.8083 -2.1209 -0.8397 1.0858 1.3993 1.5865 2.5972 6.0480 6.5108 6.9842 7.5024 8.1760 8.2341 8.6568 9.4653 9.9761 10.4065 11.0264 11.8178 12.3149 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -64.9683 -38.8429 -38.7994 -38.7828 -14.4807 -13.4315 -5.5711 -4.5988 -4.0206 -2.8312 -2.4317 -2.2061 -0.6965 1.3188 1.3307 1.5471 2.2974 5.3924 5.7316 6.5204 7.4924 7.8093 7.8506 8.2333 9.0210 10.5921 10.9863 11.1994 11.7627 11.9884 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -64.9700 -38.8243 -38.8026 -38.7816 -14.6606 -13.5509 -5.6745 -4.1981 -3.5594 -3.0148 -2.6287 -1.8946 -0.5140 1.2496 1.2540 1.4697 2.2736 5.1642 5.4579 6.2944 7.6311 7.8151 8.5622 8.6925 9.2265 9.6858 10.3328 10.7927 11.4601 11.6224 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -64.9625 -38.8977 -38.7956 -38.7886 -13.7771 -12.9682 -6.1712 -5.1905 -4.7791 -3.2933 -2.3618 -2.1980 -1.0391 1.0632 1.4289 2.1625 2.5589 5.5653 6.7703 6.7842 7.1594 7.4910 8.2232 8.7436 9.9978 10.1642 10.3999 11.4828 12.3390 12.4378 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -64.9601 -38.9082 -38.8131 -38.7841 -13.4454 -12.7443 -6.3917 -5.5537 -4.6119 -3.6829 -3.0023 -2.3596 -0.7552 1.1352 1.4525 2.0814 2.6551 5.2221 7.4901 7.6426 7.8374 8.3215 8.8332 9.2099 9.2264 10.3922 10.6031 11.2241 11.8055 11.9689 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -64.9584 -38.8938 -38.8474 -38.7810 -13.2141 -12.5731 -5.9284 -5.6842 -4.6888 -4.2779 -4.0571 -2.4609 -0.3927 0.9768 1.7488 1.8030 2.8275 5.3219 6.9076 8.2769 9.0177 9.5818 10.0702 10.0969 10.3163 10.8132 10.9674 11.2870 11.3355 12.1970 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -64.9584 -38.8938 -38.8474 -38.7810 -13.2141 -12.5731 -5.9284 -5.6842 -4.6888 -4.2779 -4.0571 -2.4608 -0.3927 0.9769 1.7488 1.8031 2.8275 5.3219 6.9075 8.2769 9.0178 9.5818 10.0700 10.0968 10.3164 10.8133 10.9673 11.2871 11.3356 12.1970 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -64.9601 -38.9081 -38.8131 -38.7841 -13.4453 -12.7442 -6.3917 -5.5537 -4.6119 -3.6830 -3.0024 -2.3596 -0.7552 1.1352 1.4526 2.0814 2.6551 5.2221 7.4901 7.6425 7.8373 8.3214 8.8331 9.2100 9.2265 10.3923 10.6032 11.2242 11.8056 11.9691 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -64.9625 -38.8977 -38.7956 -38.7886 -13.7770 -12.9681 -6.1712 -5.1905 -4.7790 -3.2935 -2.3618 -2.1982 -1.0391 1.0632 1.4290 2.1624 2.5589 5.5654 6.7703 6.7841 7.1594 7.4909 8.2232 8.7437 9.9979 10.1643 10.3997 11.4830 12.3391 12.4379 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -64.9642 -38.8737 -38.7999 -38.7918 -14.0087 -13.1155 -5.6603 -4.7927 -4.6670 -3.5112 -2.8084 -2.1209 -0.8397 1.0858 1.3993 1.5865 2.5972 6.0480 6.5108 6.9842 7.5024 8.1760 8.2342 8.6568 9.4652 9.9761 10.4066 11.0265 11.8180 12.3150 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -64.9642 -38.8737 -38.7999 -38.7918 -14.0087 -13.1155 -5.6604 -4.7927 -4.6670 -3.5111 -2.8083 -2.1209 -0.8397 1.0858 1.3993 1.5865 2.5972 6.0479 6.5107 6.9841 7.5024 8.1761 8.2343 8.6568 9.4653 9.9761 10.4065 11.0263 11.8179 12.3149 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -64.9601 -38.9202 -38.8008 -38.7841 -13.4238 -12.7416 -6.7200 -5.7057 -4.6277 -3.4622 -2.3931 -2.1154 -1.0038 1.0103 1.4882 2.4896 2.6366 4.8105 6.5991 6.9868 7.5033 8.5673 9.2723 9.4413 9.9605 9.9851 10.3460 10.5100 11.3882 11.5006 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -64.9601 -38.9082 -38.8131 -38.7841 -13.4454 -12.7443 -6.3917 -5.5537 -4.6119 -3.6829 -3.0023 -2.3596 -0.7552 1.1352 1.4525 2.0814 2.6551 5.2221 7.4901 7.6426 7.8374 8.3215 8.8332 9.2099 9.2264 10.3922 10.6031 11.2240 11.8054 11.9689 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -64.9601 -38.8916 -38.8298 -38.7841 -13.4665 -12.7470 -5.9342 -5.3561 -4.4947 -3.9573 -3.9427 -2.3050 -0.6368 1.2201 1.4265 1.6792 2.7618 5.8688 7.2168 7.5753 8.1170 8.9680 9.1216 9.6242 9.8249 10.5714 10.9946 11.2089 11.3674 11.9913 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -64.9601 -38.9081 -38.8131 -38.7841 -13.4453 -12.7443 -6.3917 -5.5537 -4.6119 -3.6830 -3.0024 -2.3596 -0.7552 1.1352 1.4526 2.0814 2.6551 5.2221 7.4901 7.6425 7.8373 8.3213 8.8331 9.2100 9.2264 10.3923 10.6032 11.2242 11.8056 11.9691 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -64.9601 -38.9202 -38.8009 -38.7841 -13.4238 -12.7415 -6.7200 -5.7057 -4.6277 -3.4624 -2.3931 -2.1156 -1.0037 1.0103 1.4883 2.4896 2.6366 4.8105 6.5990 6.9867 7.5034 8.5674 9.2725 9.4414 9.9607 9.9848 10.3461 10.5101 11.3884 11.5007 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -65.9138 -39.7404 -39.7404 -39.6901 -15.2823 -13.9240 -6.4805 -3.3095 -3.3094 -2.5916 -2.2211 -2.2210 -1.0842 1.4523 1.4523 1.5931 1.5932 4.1964 4.5652 5.2731 5.8424 6.8081 7.9211 8.1585 9.3740 9.3743 10.2914 10.4791 11.4295 11.4298 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -65.9115 -39.7627 -39.7456 -39.6859 -15.0655 -13.7807 -6.2590 -3.7999 -3.1608 -3.1309 -2.5018 -2.0196 -1.2031 1.0341 1.1025 1.2967 1.6694 4.5279 4.8658 5.6551 6.5217 7.0947 8.1567 8.9164 8.9744 10.0717 10.3554 10.3807 10.6236 11.7723 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -65.9058 -39.8161 -39.7581 -39.6759 -14.4805 -13.3948 -5.7862 -4.8571 -4.1280 -3.0511 -2.7798 -2.2282 -1.6584 0.4951 0.7035 1.1923 2.0380 5.3295 5.7184 6.4747 7.1893 7.5002 7.7993 8.1421 8.9238 10.5659 10.8727 10.9950 11.7575 11.8492 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -65.9001 -39.8691 -39.7705 -39.6659 -13.7633 -12.9292 -6.3496 -5.2454 -4.9692 -3.4935 -2.4557 -2.3602 -1.9512 0.2186 0.3693 1.8199 2.2702 5.2991 6.6045 6.7335 7.0824 7.2992 8.1301 8.7105 9.9033 10.1424 10.1785 11.3495 12.3266 12.3653 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -65.8977 -39.8909 -39.7757 -39.6618 -13.4020 -12.7013 -6.8727 -5.7463 -4.8443 -3.6561 -2.5150 -2.1719 -1.8520 0.0384 0.3157 2.1620 2.3395 4.5318 6.4970 6.7045 7.4571 8.4690 9.2594 9.3664 9.7732 9.9298 10.3233 10.4422 11.3050 11.4974 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -65.9115 -39.7627 -39.7456 -39.6859 -15.0655 -13.7807 -6.2590 -3.7999 -3.1607 -3.1310 -2.5017 -2.0197 -1.2031 1.0340 1.1025 1.2968 1.6694 4.5279 4.8658 5.6551 6.5217 7.0947 8.1566 8.9163 8.9744 10.0719 10.3554 10.3806 10.6236 11.7722 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -65.9074 -39.7981 -39.7569 -39.6789 -14.6633 -13.5147 -5.8927 -4.5128 -3.6807 -3.2112 -2.9899 -1.9236 -1.4986 0.5968 0.7849 0.9075 2.0055 5.1044 5.4440 6.2592 7.3214 7.6288 8.4393 8.6322 9.1414 9.4585 10.2870 10.7762 11.3079 11.5008 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -65.9017 -39.8459 -39.7747 -39.6688 -13.9999 -13.0772 -5.8695 -4.9748 -4.7434 -3.6855 -3.0324 -2.1869 -1.7720 0.3030 0.4042 1.2341 2.2743 5.9338 6.4974 6.6872 7.3963 7.9957 8.1352 8.6168 9.3343 9.8259 10.3668 10.8998 11.8039 12.2127 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -65.8977 -39.8791 -39.7876 -39.6618 -13.4248 -12.7038 -6.5494 -5.6099 -4.8123 -3.8339 -3.1445 -2.4810 -1.6084 0.0638 0.4476 1.7499 2.3148 4.9070 7.4514 7.4584 7.7611 8.1193 8.6773 9.1744 9.1810 10.3167 10.5955 11.1729 11.7829 11.8999 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -65.8977 -39.8791 -39.7876 -39.6618 -13.4247 -12.7038 -6.5495 -5.6099 -4.8123 -3.8339 -3.1444 -2.4810 -1.6085 0.0639 0.4476 1.7499 2.3149 4.9070 7.4514 7.4584 7.7611 8.1193 8.6773 9.1744 9.1810 10.3167 10.5956 11.1728 11.7829 11.8999 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -65.9017 -39.8459 -39.7747 -39.6688 -13.9999 -13.0772 -5.8696 -4.9748 -4.7434 -3.6855 -3.0324 -2.1869 -1.7720 0.3030 0.4042 1.2341 2.2744 5.9338 6.4974 6.6872 7.3963 7.9957 8.1351 8.6168 9.3344 9.8259 10.3668 10.8996 11.8037 12.2127 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -65.9074 -39.7981 -39.7569 -39.6789 -14.6633 -13.5147 -5.8927 -4.5127 -3.6807 -3.2112 -2.9900 -1.9236 -1.4986 0.5968 0.7849 0.9074 2.0055 5.1044 5.4440 6.2593 7.3214 7.6288 8.4392 8.6322 9.1414 9.4584 10.2868 10.7760 11.3080 11.5008 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -65.9115 -39.7627 -39.7456 -39.6859 -15.0655 -13.7807 -6.2589 -3.7998 -3.1609 -3.1309 -2.5018 -2.0196 -1.2031 1.0341 1.1025 1.2967 1.6693 4.5279 4.8658 5.6551 6.5217 7.0947 8.1567 8.9164 8.9744 10.0717 10.3554 10.3808 10.6237 11.7721 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -65.9058 -39.8161 -39.7581 -39.6759 -14.4805 -13.3949 -5.7862 -4.8571 -4.1281 -3.0510 -2.7797 -2.2282 -1.6584 0.4951 0.7036 1.1923 2.0380 5.3295 5.7184 6.4747 7.1894 7.5002 7.7993 8.1422 8.9238 10.5658 10.8726 10.9952 11.7574 11.8491 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -65.9017 -39.8459 -39.7747 -39.6688 -14.0000 -13.0772 -5.8696 -4.9749 -4.7434 -3.6855 -3.0324 -2.1869 -1.7720 0.3030 0.4042 1.2341 2.2743 5.9338 6.4974 6.6872 7.3963 7.9958 8.1352 8.6168 9.3344 9.8259 10.3668 10.8996 11.8038 12.2126 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -65.8977 -39.8630 -39.8039 -39.6618 -13.4470 -12.7063 -6.1106 -5.4370 -4.6417 -4.1086 -4.0598 -2.4213 -1.5591 0.0559 0.5669 1.3224 2.4010 5.5040 6.9869 7.5570 8.0065 8.9268 9.1168 9.5752 9.6967 10.4880 10.9720 11.0718 11.3184 11.9206 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -65.8960 -39.8649 -39.8212 -39.6588 -13.1893 -12.5310 -6.0768 -5.7702 -4.8744 -4.4026 -4.1157 -2.6173 -1.3036 -0.2440 0.9006 1.3921 2.4611 4.9508 6.6743 8.2548 8.9223 9.5630 9.9121 10.0527 10.2620 10.7911 10.9226 11.2359 11.3075 12.1494 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -65.8977 -39.8630 -39.8039 -39.6618 -13.4470 -12.7063 -6.1107 -5.4371 -4.6417 -4.1086 -4.0599 -2.4213 -1.5592 0.0560 0.5669 1.3223 2.4010 5.5039 6.9869 7.5570 8.0065 8.9269 9.1167 9.5752 9.6965 10.4881 10.9720 11.0717 11.3185 11.9205 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -65.9017 -39.8459 -39.7747 -39.6688 -13.9999 -13.0772 -5.8696 -4.9748 -4.7434 -3.6855 -3.0324 -2.1869 -1.7720 0.3030 0.4042 1.2341 2.2743 5.9339 6.4974 6.6872 7.3963 7.9956 8.1351 8.6168 9.3343 9.8259 10.3668 10.8996 11.8038 12.2127 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -65.9058 -39.8161 -39.7581 -39.6759 -14.4804 -13.3948 -5.7862 -4.8570 -4.1280 -3.0512 -2.7799 -2.2282 -1.6584 0.4951 0.7035 1.1923 2.0380 5.3295 5.7184 6.4747 7.1893 7.5003 7.7993 8.1421 8.9238 10.5659 10.8727 10.9950 11.7575 11.8492 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -65.9074 -39.7981 -39.7569 -39.6789 -14.6633 -13.5147 -5.8927 -4.5127 -3.6807 -3.2112 -2.9900 -1.9236 -1.4986 0.5968 0.7849 0.9075 2.0055 5.1044 5.4440 6.2593 7.3214 7.6288 8.4393 8.6322 9.1414 9.4585 10.2869 10.7762 11.3079 11.5008 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -65.9001 -39.8691 -39.7705 -39.6659 -13.7634 -12.9292 -6.3496 -5.2454 -4.9693 -3.4933 -2.4557 -2.3601 -1.9512 0.2186 0.3693 1.8200 2.2702 5.2991 6.6045 6.7335 7.0824 7.2992 8.1300 8.7105 9.9032 10.1423 10.1787 11.3494 12.3265 12.3652 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -65.8977 -39.8792 -39.7876 -39.6618 -13.4248 -12.7038 -6.5495 -5.6099 -4.8123 -3.8338 -3.1444 -2.4811 -1.6085 0.0638 0.4475 1.7499 2.3149 4.9070 7.4515 7.4584 7.7612 8.1193 8.6773 9.1743 9.1809 10.3166 10.5955 11.1727 11.7828 11.8998 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -65.8960 -39.8649 -39.8212 -39.6588 -13.1893 -12.5311 -6.0768 -5.7702 -4.8744 -4.4025 -4.1157 -2.6173 -1.3036 -0.2441 0.9006 1.3921 2.4611 4.9508 6.6743 8.2548 8.9222 9.5631 9.9123 10.0528 10.2620 10.7910 10.9226 11.2358 11.3074 12.1494 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -65.8960 -39.8649 -39.8212 -39.6588 -13.1893 -12.5310 -6.0768 -5.7702 -4.8744 -4.4026 -4.1157 -2.6173 -1.3036 -0.2440 0.9006 1.3920 2.4611 4.9508 6.6743 8.2548 8.9223 9.5630 9.9121 10.0527 10.2621 10.7911 10.9226 11.2360 11.3075 12.1494 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -65.8977 -39.8791 -39.7876 -39.6618 -13.4247 -12.7038 -6.5495 -5.6099 -4.8123 -3.8339 -3.1445 -2.4810 -1.6085 0.0639 0.4476 1.7499 2.3149 4.9070 7.4514 7.4584 7.7610 8.1193 8.6772 9.1744 9.1810 10.3167 10.5956 11.1729 11.7829 11.8999 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -65.9001 -39.8691 -39.7705 -39.6659 -13.7633 -12.9291 -6.3496 -5.2454 -4.9692 -3.4935 -2.4557 -2.3602 -1.9512 0.2185 0.3693 1.8199 2.2702 5.2992 6.6045 6.7334 7.0824 7.2992 8.1301 8.7105 9.9033 10.1424 10.1784 11.3495 12.3267 12.3653 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -65.9017 -39.8459 -39.7747 -39.6688 -13.9999 -13.0772 -5.8695 -4.9748 -4.7434 -3.6856 -3.0325 -2.1869 -1.7720 0.3030 0.4042 1.2341 2.2743 5.9339 6.4974 6.6872 7.3963 7.9957 8.1352 8.6168 9.3343 9.8259 10.3668 10.8997 11.8039 12.2127 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -65.9017 -39.8459 -39.7747 -39.6688 -14.0000 -13.0772 -5.8696 -4.9749 -4.7434 -3.6855 -3.0324 -2.1869 -1.7720 0.3030 0.4042 1.2341 2.2743 5.9338 6.4974 6.6872 7.3963 7.9958 8.1352 8.6168 9.3344 9.8259 10.3667 10.8996 11.8038 12.2126 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -65.8977 -39.8909 -39.7757 -39.6618 -13.4021 -12.7013 -6.8727 -5.7462 -4.8443 -3.6560 -2.5151 -2.1717 -1.8520 0.0384 0.3157 2.1621 2.3395 4.5317 6.4971 6.7046 7.4570 8.4689 9.2593 9.3663 9.7734 9.9297 10.3232 10.4421 11.3049 11.4973 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -65.8977 -39.8792 -39.7876 -39.6618 -13.4248 -12.7038 -6.5495 -5.6099 -4.8123 -3.8338 -3.1444 -2.4811 -1.6085 0.0638 0.4475 1.7499 2.3149 4.9070 7.4515 7.4584 7.7612 8.1193 8.6773 9.1743 9.1809 10.3166 10.5955 11.1727 11.7828 11.8998 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -65.8977 -39.8630 -39.8039 -39.6618 -13.4470 -12.7063 -6.1106 -5.4370 -4.6417 -4.1086 -4.0599 -2.4213 -1.5592 0.0559 0.5669 1.3223 2.4010 5.5040 6.9869 7.5570 8.0065 8.9269 9.1168 9.5752 9.6966 10.4880 10.9720 11.0718 11.3184 11.9205 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -65.8977 -39.8791 -39.7876 -39.6618 -13.4247 -12.7038 -6.5494 -5.6099 -4.8123 -3.8339 -3.1445 -2.4810 -1.6085 0.0638 0.4476 1.7499 2.3149 4.9071 7.4514 7.4584 7.7611 8.1193 8.6772 9.1744 9.1810 10.3167 10.5956 11.1729 11.7829 11.8999 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -65.8977 -39.8909 -39.7757 -39.6618 -13.4020 -12.7012 -6.8727 -5.7463 -4.8443 -3.6561 -2.5150 -2.1719 -1.8520 0.0384 0.3157 2.1620 2.3394 4.5318 6.4969 6.7044 7.4571 8.4690 9.2594 9.3664 9.7731 9.9298 10.3233 10.4422 11.3050 11.4974 the Fermi energy is -1.1385 ev ! total energy = -191.99338146 Ry estimated scf accuracy < 0.00000012 Ry smearing contrib. (-TS) = 0.00071582 Ry internal energy E=F+TS = -191.99409727 Ry total magnetization = -0.94 Bohr mag/cell absolute magnetization = 1.16 Bohr mag/cell convergence has been achieved in 13 iterations Using ACE for calculation of exact exchange EXX grid: 102977 G-vectors FFT dimensions: ( 36, 36, 200) EXX: now go back to refine exchange calculation total cpu time spent up to now is 327.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 8.6 total cpu time spent up to now is 336.3 secs total energy = -189.76639409 Ry estimated scf accuracy < 0.05114122 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.28 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.8 total cpu time spent up to now is 340.7 secs total energy = -189.68551105 Ry estimated scf accuracy < 1.01271549 Ry total magnetization = -1.01 Bohr mag/cell absolute magnetization = 1.49 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 344.4 secs total energy = -189.80205931 Ry estimated scf accuracy < 0.00171178 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.35 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 3.6 total cpu time spent up to now is 348.2 secs total energy = -189.80227335 Ry estimated scf accuracy < 0.00010473 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.36 Bohr mag/cell iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 2.3 total cpu time spent up to now is 351.7 secs total energy = -189.80229704 Ry estimated scf accuracy < 0.00000679 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 355.1 secs total energy = -189.80229850 Ry estimated scf accuracy < 0.00001021 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 358.2 secs total energy = -189.80229917 Ry estimated scf accuracy < 0.00000412 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6438 magn= -0.9174 atom 2 (R=0.307) charge= 3.9598 magn= 0.0695 atom 3 (R=0.307) charge= 3.9598 magn= 0.0695 total cpu time spent up to now is 361.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -70.0546 -42.3001 -42.2455 -42.2455 -17.3359 -15.8972 -7.2902 -3.5430 -3.5429 -3.3294 -2.7944 -2.7942 0.7163 1.9918 1.9918 2.6040 2.6042 4.4676 4.7452 5.5716 6.7229 6.9975 8.2756 8.9890 10.1721 10.1724 10.5345 11.4607 12.3528 12.3531 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -70.0080 -42.2440 -42.2216 -42.1792 -17.1017 -15.7364 -7.0859 -4.1484 -3.7908 -3.4129 -3.0908 -2.7398 0.5503 1.8565 2.2821 2.3010 2.3768 4.7984 5.0520 5.9050 7.2870 7.4967 8.5226 9.8023 9.8363 10.7333 10.9260 11.3521 11.4900 12.3630 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.9660 -42.2059 -42.1975 -42.1745 -16.4710 -15.3122 -6.5914 -5.5520 -4.9184 -3.7053 -3.1770 -2.9763 0.0010 1.9610 2.2005 2.2432 2.7845 5.6312 5.9287 6.7204 8.0567 8.1628 8.5815 8.8672 9.4252 11.0668 11.7699 12.0560 12.3534 12.4974 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -70.0312 -42.3776 -42.3027 -42.2459 -15.6604 -14.7709 -7.2224 -6.1909 -5.7677 -4.2274 -3.1270 -2.9620 -0.6474 1.7329 2.4376 2.7276 3.0415 6.0814 7.1315 7.2251 7.6636 7.9300 8.6663 9.0750 10.4457 10.5550 11.2036 11.9015 12.6005 12.7338 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -70.1014 -42.5411 -42.3762 -42.3234 -15.2619 -14.5146 -7.8214 -6.7428 -5.5929 -4.4465 -3.1852 -2.8989 -0.6418 1.6496 2.4427 2.9309 3.0855 5.3220 7.1736 7.6896 7.9639 9.0545 9.5182 9.6417 10.1659 10.5407 10.7511 10.7589 11.7295 11.7682 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -70.0080 -42.2440 -42.2216 -42.1792 -17.1017 -15.7364 -7.0859 -4.1485 -3.7909 -3.4128 -3.0907 -2.7398 0.5503 1.8565 2.2820 2.3010 2.3769 4.7983 5.0520 5.9050 7.2870 7.4968 8.5226 9.8022 9.8363 10.7333 10.9261 11.3519 11.4900 12.3629 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.9561 -42.1973 -42.1771 -42.1359 -16.6790 -15.4558 -6.7211 -5.0928 -4.4021 -3.8952 -3.3680 -2.6749 0.1853 1.8439 1.9567 2.3074 2.8069 5.3843 5.6459 6.4899 7.8328 8.5329 8.9830 9.2994 9.9030 10.5517 11.0021 11.3130 12.0417 12.4812 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.9694 -42.2909 -42.1910 -42.1769 -15.9454 -14.9636 -6.6739 -5.8132 -5.6182 -4.4380 -3.6231 -2.8888 -0.2178 1.8224 2.2170 2.4043 3.1557 6.3628 6.7439 7.3817 7.9281 8.6264 8.9637 9.0957 9.9193 10.6520 10.9189 11.8131 12.5532 12.8245 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -70.0448 -42.4656 -42.2933 -42.2568 -15.2909 -14.5267 -7.4704 -6.5702 -5.5884 -4.6210 -3.8440 -3.1558 -0.2452 1.9172 2.3899 2.6227 3.1402 5.7658 7.9139 8.1227 8.4423 8.9083 9.3364 9.5205 9.6677 10.7580 10.8662 11.4652 12.0418 12.2685 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -70.0448 -42.4656 -42.2933 -42.2569 -15.2909 -14.5267 -7.4704 -6.5702 -5.5884 -4.6210 -3.8440 -3.1558 -0.2453 1.9172 2.3899 2.6226 3.1403 5.7658 7.9139 8.1228 8.4423 8.9083 9.3365 9.5205 9.6677 10.7580 10.8662 11.4651 12.0418 12.2685 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.9694 -42.2909 -42.1910 -42.1769 -15.9454 -14.9635 -6.6740 -5.8132 -5.6183 -4.4380 -3.6230 -2.8888 -0.2179 1.8224 2.2169 2.4043 3.1557 6.3628 6.7440 7.3817 7.9281 8.6264 8.9637 9.0957 9.9193 10.6521 10.9189 11.8129 12.5531 12.8245 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.9561 -42.1973 -42.1771 -42.1359 -16.6790 -15.4558 -6.7210 -5.0928 -4.4021 -3.8952 -3.3680 -2.6749 0.1853 1.8438 1.9566 2.3074 2.8070 5.3843 5.6459 6.4899 7.8328 8.5329 8.9830 9.2993 9.9029 10.5516 11.0021 11.3129 12.0418 12.4813 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -70.0080 -42.2440 -42.2216 -42.1792 -17.1017 -15.7364 -7.0859 -4.1484 -3.7908 -3.4129 -3.0908 -2.7398 0.5503 1.8565 2.2821 2.3010 2.3768 4.7984 5.0520 5.9050 7.2870 7.4967 8.5226 9.8023 9.8363 10.7334 10.9259 11.3521 11.4901 12.3629 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.9660 -42.2059 -42.1975 -42.1745 -16.4710 -15.3123 -6.5914 -5.5521 -4.9185 -3.7051 -3.1768 -2.9763 0.0010 1.9610 2.2006 2.2431 2.7845 5.6312 5.9286 6.7204 8.0567 8.1629 8.5814 8.8672 9.4251 11.0668 11.7699 12.0561 12.3533 12.4974 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.9694 -42.2909 -42.1910 -42.1769 -15.9454 -14.9636 -6.6740 -5.8132 -5.6183 -4.4379 -3.6230 -2.8888 -0.2179 1.8224 2.2170 2.4043 3.1557 6.3628 6.7439 7.3816 7.9281 8.6264 8.9638 9.0958 9.9193 10.6521 10.9188 11.8130 12.5531 12.8245 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.9851 -42.3765 -42.2235 -42.1804 -15.3290 -14.5463 -6.9729 -6.3364 -5.4885 -4.9237 -4.8686 -3.0868 -0.0606 2.1632 2.3265 2.3901 3.2986 6.4652 7.6905 7.9147 8.4903 9.2606 9.5385 10.1601 10.6121 11.0398 11.4235 11.9321 11.9649 12.8085 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.9751 -42.3709 -42.2151 -42.1774 -15.0515 -14.3602 -6.9901 -6.7237 -5.6644 -5.2570 -4.9856 -3.2782 0.1943 1.9658 2.3841 2.7603 3.4055 5.8798 7.4917 8.7551 9.5299 10.0472 10.5190 10.6596 10.9040 10.9933 11.4070 11.5754 11.6379 12.5214 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.9851 -42.3765 -42.2236 -42.1804 -15.3290 -14.5462 -6.9729 -6.3365 -5.4885 -4.9238 -4.8685 -3.0867 -0.0607 2.1632 2.3264 2.3903 3.2986 6.4652 7.6905 7.9147 8.4904 9.2607 9.5384 10.1599 10.6119 11.0399 11.4236 11.9321 11.9649 12.8085 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.9694 -42.2909 -42.1910 -42.1769 -15.9454 -14.9635 -6.6740 -5.8132 -5.6183 -4.4380 -3.6230 -2.8888 -0.2179 1.8224 2.2169 2.4043 3.1557 6.3628 6.7440 7.3817 7.9281 8.6264 8.9636 9.0957 9.9193 10.6521 10.9189 11.8130 12.5531 12.8245 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.9660 -42.2059 -42.1975 -42.1745 -16.4710 -15.3122 -6.5914 -5.5520 -4.9184 -3.7053 -3.1770 -2.9763 0.0010 1.9610 2.2005 2.2432 2.7845 5.6312 5.9287 6.7204 8.0567 8.1628 8.5816 8.8672 9.4252 11.0668 11.7700 12.0559 12.3534 12.4974 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.9561 -42.1973 -42.1771 -42.1359 -16.6790 -15.4558 -6.7210 -5.0928 -4.4021 -3.8952 -3.3680 -2.6749 0.1853 1.8439 1.9567 2.3074 2.8069 5.3843 5.6459 6.4899 7.8328 8.5329 8.9830 9.2994 9.9029 10.5517 11.0021 11.3130 12.0417 12.4813 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -70.0312 -42.3776 -42.3027 -42.2459 -15.6604 -14.7710 -7.2224 -6.1909 -5.7677 -4.2272 -3.1271 -2.9618 -0.6475 1.7329 2.4376 2.7277 3.0415 6.0813 7.1315 7.2250 7.6636 7.9300 8.6663 9.0750 10.4456 10.5549 11.2038 11.9014 12.6004 12.7337 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -70.0448 -42.4656 -42.2932 -42.2568 -15.2909 -14.5268 -7.4704 -6.5702 -5.5885 -4.6209 -3.8439 -3.1558 -0.2453 1.9172 2.3898 2.6227 3.1403 5.7658 7.9139 8.1227 8.4424 8.9084 9.3365 9.5204 9.6677 10.7579 10.8661 11.4650 12.0417 12.2684 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.9751 -42.3709 -42.2150 -42.1774 -15.0515 -14.3602 -6.9901 -6.7237 -5.6644 -5.2569 -4.9856 -3.2782 0.1943 1.9658 2.3842 2.7603 3.4056 5.8798 7.4918 8.7550 9.5298 10.0472 10.5190 10.6597 10.9042 10.9932 11.4070 11.5753 11.6379 12.5213 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.9751 -42.3708 -42.2151 -42.1774 -15.0515 -14.3602 -6.9901 -6.7237 -5.6644 -5.2570 -4.9856 -3.2782 0.1943 1.9658 2.3841 2.7603 3.4055 5.8798 7.4917 8.7551 9.5299 10.0472 10.5191 10.6596 10.9039 10.9933 11.4070 11.5754 11.6379 12.5214 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -70.0448 -42.4656 -42.2933 -42.2569 -15.2908 -14.5267 -7.4704 -6.5702 -5.5884 -4.6210 -3.8440 -3.1558 -0.2453 1.9172 2.3899 2.6226 3.1403 5.7658 7.9139 8.1228 8.4422 8.9083 9.3365 9.5205 9.6677 10.7580 10.8662 11.4652 12.0419 12.2685 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -70.0312 -42.3776 -42.3027 -42.2459 -15.6603 -14.7709 -7.2224 -6.1909 -5.7677 -4.2274 -3.1270 -2.9620 -0.6474 1.7329 2.4376 2.7277 3.0414 6.0814 7.1315 7.2251 7.6635 7.9300 8.6663 9.0750 10.4457 10.5550 11.2036 11.9015 12.6005 12.7339 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.9694 -42.2909 -42.1910 -42.1769 -15.9454 -14.9635 -6.6739 -5.8131 -5.6182 -4.4380 -3.6231 -2.8888 -0.2178 1.8224 2.2169 2.4043 3.1557 6.3628 6.7439 7.3817 7.9281 8.6264 8.9637 9.0957 9.9193 10.6520 10.9189 11.8131 12.5532 12.8245 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.9694 -42.2909 -42.1910 -42.1769 -15.9454 -14.9636 -6.6740 -5.8132 -5.6183 -4.4379 -3.6229 -2.8888 -0.2179 1.8224 2.2169 2.4043 3.1557 6.3628 6.7439 7.3816 7.9281 8.6264 8.9638 9.0958 9.9193 10.6521 10.9188 11.8129 12.5531 12.8245 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -70.1014 -42.5411 -42.3761 -42.3234 -15.2620 -14.5147 -7.8214 -6.7428 -5.5929 -4.4463 -3.1853 -2.8988 -0.6420 1.6496 2.4427 2.9309 3.0855 5.3220 7.1737 7.6897 7.9638 9.0544 9.5181 9.6416 10.1658 10.5406 10.7510 10.7591 11.7294 11.7681 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -70.0448 -42.4656 -42.2932 -42.2568 -15.2909 -14.5267 -7.4704 -6.5702 -5.5885 -4.6209 -3.8439 -3.1558 -0.2453 1.9172 2.3898 2.6227 3.1403 5.7658 7.9139 8.1228 8.4424 8.9084 9.3365 9.5204 9.6677 10.7579 10.8661 11.4650 12.0417 12.2684 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.9851 -42.3765 -42.2235 -42.1804 -15.3290 -14.5462 -6.9729 -6.3364 -5.4885 -4.9238 -4.8686 -3.0868 -0.0606 2.1632 2.3265 2.3902 3.2986 6.4652 7.6905 7.9147 8.4903 9.2606 9.5384 10.1600 10.6121 11.0398 11.4235 11.9321 11.9649 12.8085 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -70.0448 -42.4656 -42.2933 -42.2568 -15.2909 -14.5267 -7.4704 -6.5702 -5.5884 -4.6210 -3.8440 -3.1558 -0.2452 1.9172 2.3899 2.6226 3.1403 5.7659 7.9139 8.1227 8.4423 8.9083 9.3364 9.5205 9.6677 10.7581 10.8662 11.4652 12.0419 12.2686 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -70.1014 -42.5411 -42.3762 -42.3234 -15.2619 -14.5146 -7.8214 -6.7428 -5.5928 -4.4465 -3.1852 -2.8990 -0.6419 1.6496 2.4427 2.9309 3.0855 5.3221 7.1735 7.6895 7.9639 9.0545 9.5182 9.6418 10.1659 10.5408 10.7512 10.7588 11.7295 11.7682 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.1694 -43.4989 -43.4367 -43.4367 -17.3362 -15.8205 -7.6934 -4.1580 -4.1579 -3.3573 -3.1298 -3.1297 -1.2882 1.8035 1.8035 2.0515 2.0516 4.3766 4.7249 5.4812 6.2953 6.9892 8.1769 8.8541 10.0977 10.0980 10.5270 11.1134 12.3380 12.3384 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.2094 -43.5820 -43.5106 -43.4673 -17.0916 -15.6638 -7.4403 -4.8096 -4.1044 -3.9790 -3.4127 -2.7997 -1.6197 1.3180 1.4969 1.6272 2.0530 4.7024 5.0326 5.8281 7.0537 7.2817 8.4286 9.6230 9.7053 10.7341 10.8376 11.0907 11.3123 12.2525 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2507 -43.7289 -43.6156 -43.4638 -16.4409 -15.2399 -6.9485 -5.9763 -5.0531 -3.9857 -3.7629 -3.0208 -2.4467 0.4852 0.8586 1.7182 2.4549 5.5322 5.9117 6.6523 7.7891 8.0555 8.1174 8.7308 9.2370 11.0377 11.5985 11.8276 12.3244 12.3473 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.2324 -43.7948 -43.5722 -43.4893 -15.5994 -14.6782 -7.5184 -6.2434 -5.9947 -4.4768 -3.2617 -3.1787 -2.5838 0.3617 0.3881 2.2683 2.6811 5.7729 7.0791 7.1085 7.5457 7.7197 8.4309 9.0330 10.3075 10.5211 10.9657 11.7718 12.5850 12.6605 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.2071 -43.7655 -43.5372 -43.5206 -15.1750 -14.4077 -8.0060 -6.7486 -5.8604 -4.6731 -3.3759 -2.8841 -2.4736 0.3363 0.5334 2.5009 2.7335 5.0110 7.0536 7.3893 7.9037 8.9329 9.5012 9.5602 10.1229 10.5114 10.5185 10.6615 11.6679 11.7253 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2094 -43.5821 -43.5106 -43.4674 -17.0916 -15.6638 -7.4403 -4.8096 -4.1043 -3.9790 -3.4126 -2.7998 -1.6197 1.3180 1.4969 1.6273 2.0530 4.7024 5.0326 5.8281 7.0537 7.2816 8.4286 9.6229 9.7053 10.7340 10.8378 11.0907 11.3122 12.2523 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2041 -43.6481 -43.5489 -43.4103 -16.6463 -15.3766 -7.0301 -5.5917 -4.5420 -4.1344 -3.9485 -2.7126 -2.3042 0.7919 0.9890 1.3771 2.4637 5.2919 5.6283 6.4261 7.8317 7.9330 8.8898 9.1432 9.8033 10.2353 10.9739 11.2716 11.8679 12.3000 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2263 -43.7473 -43.6041 -43.4445 -15.8901 -14.8744 -7.0472 -6.0227 -5.6977 -4.6582 -3.9240 -2.9538 -2.5956 0.3857 0.5323 1.7478 2.7099 6.2444 6.7270 7.1279 7.6677 8.6107 8.6250 9.0188 9.7726 10.4228 10.8729 11.6582 12.5575 12.7072 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.2365 -43.7947 -43.6216 -43.5038 -15.2176 -14.4236 -7.6798 -6.6165 -5.8816 -4.8086 -3.9724 -3.3036 -2.4130 0.2429 0.6183 2.1880 2.6725 5.3762 7.8800 7.9800 8.3505 8.6243 9.1795 9.4816 9.5108 10.6719 10.8572 11.4068 12.0151 12.1868 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.2365 -43.7947 -43.6216 -43.5039 -15.2176 -14.4236 -7.6798 -6.6166 -5.8816 -4.8086 -3.9724 -3.3036 -2.4130 0.2429 0.6183 2.1880 2.6725 5.3761 7.8800 7.9800 8.3504 8.6244 9.1796 9.4816 9.5109 10.6719 10.8572 11.4067 12.0151 12.1867 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2263 -43.7473 -43.6041 -43.4445 -15.8901 -14.8744 -7.0472 -6.0227 -5.6977 -4.6582 -3.9239 -2.9537 -2.5956 0.3857 0.5323 1.7477 2.7099 6.2444 6.7270 7.1279 7.6677 8.6106 8.6249 9.0188 9.7727 10.4228 10.8729 11.6580 12.5574 12.7071 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2041 -43.6481 -43.5489 -43.4103 -16.6463 -15.3766 -7.0301 -5.5917 -4.5420 -4.1344 -3.9486 -2.7125 -2.3042 0.7919 0.9890 1.3770 2.4637 5.2919 5.6283 6.4261 7.8317 7.9330 8.8898 9.1431 9.8032 10.2352 10.9738 11.2716 11.8679 12.3000 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2094 -43.5820 -43.5106 -43.4673 -17.0916 -15.6638 -7.4403 -4.8095 -4.1045 -3.9790 -3.4127 -2.7997 -1.6197 1.3181 1.4969 1.6272 2.0530 4.7024 5.0326 5.8281 7.0537 7.2817 8.4286 9.6230 9.7053 10.7341 10.8376 11.0907 11.3123 12.2522 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2507 -43.7290 -43.6156 -43.4638 -16.4409 -15.2399 -6.9485 -5.9763 -5.0532 -3.9856 -3.7628 -3.0209 -2.4467 0.4852 0.8587 1.7182 2.4549 5.5322 5.9117 6.6522 7.7891 8.0554 8.1174 8.7308 9.2369 11.0377 11.5985 11.8278 12.3244 12.3472 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2263 -43.7473 -43.6041 -43.4445 -15.8901 -14.8744 -7.0472 -6.0227 -5.6977 -4.6581 -3.9239 -2.9538 -2.5956 0.3856 0.5323 1.7478 2.7099 6.2444 6.7269 7.1278 7.6677 8.6107 8.6251 9.0189 9.7726 10.4228 10.8729 11.6581 12.5574 12.7071 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.2718 -43.8538 -43.6814 -43.5075 -15.2699 -14.4532 -7.2538 -6.4285 -5.7157 -5.1209 -5.0651 -3.2120 -2.4910 0.0861 0.6234 1.8318 2.7783 5.9686 7.4459 7.8952 8.3605 9.1792 9.5342 10.1149 10.4253 10.9267 11.3931 11.7654 11.9033 12.7524 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.2418 -43.8069 -43.6696 -43.4841 -14.9855 -14.2574 -7.1884 -6.8187 -5.9639 -5.4568 -5.0371 -3.4778 -1.8959 -0.2086 0.9549 1.8813 2.9014 5.3993 7.2111 8.7363 9.4277 10.0318 10.4339 10.6363 10.7218 10.9624 11.3566 11.5250 11.5921 12.4612 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.2718 -43.8539 -43.6814 -43.5075 -15.2698 -14.4532 -7.2539 -6.4286 -5.7157 -5.1208 -5.0651 -3.2120 -2.4911 0.0861 0.6234 1.8317 2.7783 5.9686 7.4460 7.8953 8.3606 9.1793 9.5342 10.1148 10.4251 10.9268 11.3932 11.7653 11.9033 12.7523 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2263 -43.7473 -43.6041 -43.4445 -15.8901 -14.8743 -7.0472 -6.0226 -5.6977 -4.6582 -3.9240 -2.9537 -2.5956 0.3857 0.5323 1.7477 2.7099 6.2444 6.7270 7.1279 7.6677 8.6106 8.6249 9.0188 9.7727 10.4228 10.8729 11.6581 12.5574 12.7071 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2507 -43.7290 -43.6156 -43.4638 -16.4409 -15.2399 -6.9485 -5.9763 -5.0531 -3.9858 -3.7629 -3.0208 -2.4467 0.4852 0.8586 1.7182 2.4549 5.5322 5.9117 6.6523 7.7890 8.0555 8.1174 8.7307 9.2370 11.0377 11.5986 11.8276 12.3244 12.3473 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2041 -43.6481 -43.5489 -43.4103 -16.6463 -15.3766 -7.0301 -5.5917 -4.5420 -4.1344 -3.9485 -2.7125 -2.3042 0.7919 0.9890 1.3771 2.4637 5.2919 5.6283 6.4261 7.8317 7.9330 8.8898 9.1432 9.8033 10.2353 10.9738 11.2716 11.8679 12.3000 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.2324 -43.7948 -43.5722 -43.4893 -15.5994 -14.6783 -7.5184 -6.2434 -5.9948 -4.4767 -3.2617 -3.1786 -2.5839 0.3617 0.3882 2.2684 2.6811 5.7729 7.0791 7.1085 7.5458 7.7198 8.4309 9.0330 10.3074 10.5210 10.9660 11.7717 12.5849 12.6604 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.2365 -43.7947 -43.6216 -43.5038 -15.2176 -14.4236 -7.6798 -6.6165 -5.8816 -4.8084 -3.9723 -3.3036 -2.4130 0.2429 0.6183 2.1881 2.6725 5.3761 7.8799 7.9800 8.3506 8.6244 9.1796 9.4815 9.5108 10.6719 10.8571 11.4066 12.0150 12.1866 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.2418 -43.8069 -43.6696 -43.4841 -14.9855 -14.2575 -7.1884 -6.8186 -5.9639 -5.4568 -5.0371 -3.4778 -1.8959 -0.2086 0.9549 1.8813 2.9014 5.3993 7.2112 8.7362 9.4276 10.0318 10.4339 10.6365 10.7220 10.9623 11.3566 11.5249 11.5921 12.4612 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.2418 -43.8069 -43.6696 -43.4841 -14.9855 -14.2574 -7.1884 -6.8187 -5.9639 -5.4568 -5.0371 -3.4778 -1.8959 -0.2086 0.9549 1.8813 2.9014 5.3993 7.2111 8.7363 9.4277 10.0318 10.4339 10.6363 10.7218 10.9624 11.3566 11.5250 11.5921 12.4612 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.2365 -43.7947 -43.6216 -43.5039 -15.2175 -14.4236 -7.6798 -6.6166 -5.8815 -4.8086 -3.9724 -3.3036 -2.4130 0.2429 0.6183 2.1880 2.6725 5.3761 7.8800 7.9799 8.3504 8.6243 9.1796 9.4816 9.5109 10.6720 10.8572 11.4068 12.0151 12.1868 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.2324 -43.7948 -43.5722 -43.4893 -15.5994 -14.6782 -7.5184 -6.2434 -5.9947 -4.4768 -3.2617 -3.1787 -2.5838 0.3617 0.3881 2.2683 2.6811 5.7729 7.0791 7.1085 7.5457 7.7197 8.4309 9.0331 10.3075 10.5211 10.9657 11.7718 12.5850 12.6606 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2263 -43.7473 -43.6041 -43.4445 -15.8901 -14.8744 -7.0472 -6.0226 -5.6977 -4.6582 -3.9240 -2.9538 -2.5956 0.3857 0.5323 1.7477 2.7099 6.2444 6.7270 7.1279 7.6677 8.6107 8.6249 9.0188 9.7726 10.4227 10.8730 11.6582 12.5575 12.7072 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2263 -43.7473 -43.6041 -43.4445 -15.8901 -14.8744 -7.0472 -6.0227 -5.6977 -4.6581 -3.9239 -2.9538 -2.5956 0.3857 0.5323 1.7477 2.7099 6.2444 6.7269 7.1278 7.6677 8.6107 8.6251 9.0189 9.7726 10.4228 10.8729 11.6580 12.5574 12.7071 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.2071 -43.7655 -43.5372 -43.5206 -15.1750 -14.4078 -8.0060 -6.7485 -5.8604 -4.6729 -3.3760 -2.8840 -2.4736 0.3363 0.5334 2.5009 2.7335 5.0109 7.0537 7.3894 7.9036 8.9328 9.5011 9.5601 10.1228 10.5113 10.5187 10.6614 11.6678 11.7252 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.2365 -43.7947 -43.6216 -43.5038 -15.2176 -14.4236 -7.6798 -6.6165 -5.8816 -4.8085 -3.9723 -3.3036 -2.4130 0.2429 0.6183 2.1880 2.6726 5.3761 7.8799 7.9800 8.3506 8.6244 9.1796 9.4815 9.5108 10.6719 10.8571 11.4066 12.0150 12.1866 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.2718 -43.8539 -43.6814 -43.5076 -15.2699 -14.4532 -7.2539 -6.4286 -5.7157 -5.1209 -5.0651 -3.2120 -2.4911 0.0861 0.6234 1.8317 2.7783 5.9686 7.4459 7.8952 8.3605 9.1792 9.5342 10.1149 10.4253 10.9267 11.3931 11.7654 11.9033 12.7523 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.2365 -43.7947 -43.6216 -43.5038 -15.2176 -14.4236 -7.6798 -6.6165 -5.8816 -4.8086 -3.9725 -3.3036 -2.4130 0.2429 0.6183 2.1880 2.6725 5.3762 7.8800 7.9800 8.3504 8.6243 9.1795 9.4816 9.5109 10.6720 10.8572 11.4068 12.0151 12.1868 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.2071 -43.7655 -43.5372 -43.5206 -15.1749 -14.4077 -8.0060 -6.7486 -5.8603 -4.6731 -3.3759 -2.8842 -2.4736 0.3363 0.5334 2.5009 2.7334 5.0110 7.0535 7.3893 7.9037 8.9329 9.5012 9.5603 10.1229 10.5114 10.5184 10.6615 11.6679 11.7253 the Fermi energy is -1.2815 ev ! total energy = -189.80229972 Ry estimated scf accuracy < 0.00000002 Ry smearing contrib. (-TS) = 0.00035202 Ry internal energy E=F+TS = -189.80265174 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell convergence has been achieved in 8 iterations Using ACE for calculation of exact exchange total energy = -189.80481540 Ry Harris-Foulkes estimate = -189.80481541 Ry est. exchange err (dexx) = 0.00251569 Ry - averaged Fock potential = 10.36859167 Ry + Fock energy (ACE) = -5.18423753 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 629.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 4.2 total cpu time spent up to now is 634.4 secs WARNING: integrated charge= 25.00062444, expected= 25.00000000 total energy = -189.80531478 Ry estimated scf accuracy < 0.00014526 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 2.0 total cpu time spent up to now is 637.8 secs WARNING: integrated charge= 25.00066381, expected= 25.00000000 total energy = -189.80523710 Ry estimated scf accuracy < 0.00070731 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.48 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 1.7 total cpu time spent up to now is 641.0 secs WARNING: integrated charge= 25.00081164, expected= 25.00000000 total energy = -189.80535816 Ry estimated scf accuracy < 0.00006236 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.47 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 644.1 secs WARNING: integrated charge= 25.00083239, expected= 25.00000000 total energy = -189.80536587 Ry estimated scf accuracy < 0.00000150 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.48 Bohr mag/cell iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6426 magn= -0.9669 atom 2 (R=0.307) charge= 3.9592 magn= 0.0900 atom 3 (R=0.307) charge= 3.9590 magn= 0.0900 total cpu time spent up to now is 647.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9971 -42.2040 -42.1885 -42.1885 -17.3324 -15.8935 -7.2669 -3.5051 -3.5050 -3.3342 -2.7840 -2.7839 0.8831 2.0111 2.0112 2.6691 2.6693 4.4755 4.7460 5.5756 6.7592 6.9958 8.2821 9.0093 10.1746 10.1749 10.5332 11.4814 12.3572 12.3576 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.9538 -42.1635 -42.1486 -42.1311 -17.1126 -15.7454 -7.0811 -4.1318 -3.7922 -3.4022 -3.0876 -2.7545 0.6749 1.8997 2.3193 2.3610 2.4178 4.8051 5.0522 5.9070 7.2844 7.5155 8.5267 9.8021 9.8467 10.7304 10.9168 11.3533 11.5037 12.3662 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.9206 -42.1686 -42.1484 -42.0876 -16.4949 -15.3332 -6.6030 -5.5680 -4.9261 -3.7061 -3.1829 -3.0053 0.0741 2.0146 2.2645 2.3070 2.8087 5.6338 5.9286 6.7174 8.0528 8.1637 8.5862 8.8707 9.4275 11.0633 11.7655 12.0430 12.3452 12.4948 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9787 -42.3224 -42.2500 -42.1542 -15.6834 -14.7889 -7.2301 -6.2039 -5.7808 -4.2285 -3.1324 -2.9811 -0.4068 1.8088 2.5347 2.7800 3.0687 6.0888 7.1338 7.2272 7.6719 7.9350 8.6809 9.0751 10.4484 10.5536 11.1964 11.9027 12.5988 12.7306 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -70.0405 -42.4668 -42.3161 -42.2251 -15.2720 -14.5210 -7.8112 -6.7445 -5.5885 -4.4414 -3.1826 -2.9171 -0.4465 1.7767 2.6201 2.9685 3.1156 5.3342 7.1836 7.7106 7.9709 9.0645 9.5199 9.6438 10.1633 10.5390 10.7532 10.7652 11.7273 11.7704 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.9538 -42.1635 -42.1486 -42.1311 -17.1126 -15.7454 -7.0811 -4.1318 -3.7922 -3.4021 -3.0874 -2.7546 0.6749 1.8997 2.3193 2.3609 2.4179 4.8051 5.0522 5.9070 7.2844 7.5155 8.5267 9.8020 9.8467 10.7304 10.9169 11.3532 11.5037 12.3662 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.9055 -42.1516 -42.0841 -42.0827 -16.7018 -15.4763 -6.7316 -5.1019 -4.4079 -3.8963 -3.3740 -2.7045 0.2751 1.9039 2.0073 2.3764 2.8432 5.3881 5.6458 6.4887 7.8293 8.5400 8.9818 9.2932 9.9002 10.5555 10.9972 11.3125 12.0388 12.4731 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.9162 -42.2387 -42.1337 -42.0820 -15.9740 -14.9885 -6.6831 -5.8360 -5.6299 -4.4410 -3.6448 -2.9115 -0.1205 1.8898 2.2792 2.4972 3.2006 6.3660 6.7443 7.3804 7.9316 8.6204 8.9685 9.0943 9.9180 10.6482 10.9147 11.8078 12.5431 12.8197 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9834 -42.3918 -42.2325 -42.1565 -15.3114 -14.5438 -7.4745 -6.5779 -5.5950 -4.6231 -3.8674 -3.1643 -0.1668 2.0471 2.5359 2.6747 3.1797 5.7783 7.9149 8.1269 8.4440 8.9161 9.3372 9.5197 9.6688 10.7591 10.8648 11.4620 12.0387 12.2678 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9834 -42.3918 -42.2325 -42.1565 -15.3114 -14.5438 -7.4745 -6.5779 -5.5950 -4.6231 -3.8674 -3.1643 -0.1669 2.0471 2.5360 2.6747 3.1797 5.7782 7.9149 8.1269 8.4440 8.9161 9.3373 9.5198 9.6688 10.7591 10.8648 11.4619 12.0387 12.2678 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.9162 -42.2387 -42.1337 -42.0820 -15.9739 -14.9885 -6.6831 -5.8360 -5.6300 -4.4410 -3.6447 -2.9115 -0.1205 1.8898 2.2791 2.4973 3.2006 6.3660 6.7443 7.3804 7.9316 8.6203 8.9685 9.0943 9.9180 10.6483 10.9147 11.8077 12.5429 12.8197 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.9055 -42.1516 -42.0841 -42.0827 -16.7017 -15.4763 -6.7316 -5.1019 -4.4079 -3.8964 -3.3740 -2.7045 0.2751 1.9038 2.0072 2.3765 2.8432 5.3881 5.6459 6.4887 7.8293 8.5399 8.9818 9.2931 9.9001 10.5554 10.9972 11.3125 12.0389 12.4732 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.9538 -42.1635 -42.1486 -42.1311 -17.1126 -15.7454 -7.0811 -4.1317 -3.7922 -3.4022 -3.0876 -2.7545 0.6749 1.8997 2.3192 2.3610 2.4178 4.8051 5.0522 5.9070 7.2844 7.5155 8.5267 9.8021 9.8467 10.7304 10.9167 11.3533 11.5038 12.3662 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.9206 -42.1686 -42.1484 -42.0876 -16.4950 -15.3332 -6.6030 -5.5680 -4.9262 -3.7059 -3.1827 -3.0054 0.0741 2.0146 2.2645 2.3069 2.8087 5.6338 5.9286 6.7173 8.0528 8.1637 8.5861 8.8707 9.4275 11.0633 11.7654 12.0431 12.3451 12.4948 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.9162 -42.2387 -42.1337 -42.0820 -15.9740 -14.9885 -6.6831 -5.8361 -5.6300 -4.4409 -3.6447 -2.9115 -0.1205 1.8898 2.2792 2.4972 3.2006 6.3659 6.7443 7.3804 7.9316 8.6204 8.9686 9.0944 9.9180 10.6483 10.9146 11.8077 12.5430 12.8197 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.9354 -42.3306 -42.1674 -42.0910 -15.3571 -14.5713 -6.9890 -6.3435 -5.5107 -4.9411 -4.8958 -3.1033 0.0124 2.2430 2.3913 2.4734 3.3415 6.4747 7.6898 7.9150 8.4866 9.2567 9.5307 10.1523 10.6079 11.0365 11.4186 11.9289 11.9614 12.8004 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.9188 -42.3146 -42.1542 -42.0786 -15.0805 -14.3865 -7.0111 -6.7310 -5.6857 -5.2812 -5.0085 -3.2870 0.2660 2.0894 2.4491 2.8442 3.4588 5.8870 7.4908 8.7526 9.5296 10.0476 10.5182 10.6509 10.9028 10.9876 11.4011 11.5715 11.6366 12.5173 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.9355 -42.3306 -42.1675 -42.0910 -15.3571 -14.5713 -6.9891 -6.3435 -5.5107 -4.9411 -4.8957 -3.1033 0.0124 2.2429 2.3913 2.4735 3.3415 6.4747 7.6899 7.9150 8.4867 9.2568 9.5307 10.1522 10.6076 11.0365 11.4187 11.9288 11.9614 12.8003 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.9162 -42.2387 -42.1337 -42.0820 -15.9739 -14.9885 -6.6831 -5.8360 -5.6300 -4.4410 -3.6447 -2.9115 -0.1205 1.8898 2.2791 2.4973 3.2006 6.3660 6.7443 7.3804 7.9316 8.6203 8.9684 9.0943 9.9180 10.6482 10.9147 11.8077 12.5430 12.8197 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.9206 -42.1686 -42.1484 -42.0876 -16.4949 -15.3332 -6.6030 -5.5680 -4.9261 -3.7061 -3.1829 -3.0053 0.0741 2.0146 2.2645 2.3070 2.8087 5.6338 5.9286 6.7174 8.0528 8.1636 8.5863 8.8707 9.4275 11.0633 11.7655 12.0429 12.3452 12.4948 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.9055 -42.1516 -42.0841 -42.0827 -16.7017 -15.4763 -6.7316 -5.1019 -4.4079 -3.8963 -3.3740 -2.7045 0.2750 1.9038 2.0073 2.3764 2.8432 5.3881 5.6458 6.4887 7.8293 8.5400 8.9818 9.2932 9.9001 10.5554 10.9972 11.3125 12.0388 12.4731 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9787 -42.3224 -42.2500 -42.1542 -15.6834 -14.7890 -7.2301 -6.2039 -5.7808 -4.2283 -3.1325 -2.9809 -0.4068 1.8088 2.5346 2.7801 3.0687 6.0888 7.1337 7.2272 7.6720 7.9350 8.6809 9.0750 10.4483 10.5535 11.1966 11.9026 12.5987 12.7305 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9834 -42.3918 -42.2324 -42.1565 -15.3114 -14.5439 -7.4745 -6.5779 -5.5950 -4.6230 -3.8673 -3.1643 -0.1669 2.0470 2.5359 2.6747 3.1797 5.7782 7.9149 8.1269 8.4442 8.9162 9.3373 9.5197 9.6688 10.7590 10.8648 11.4619 12.0386 12.2677 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.9188 -42.3147 -42.1542 -42.0786 -15.0805 -14.3865 -7.0111 -6.7310 -5.6857 -5.2812 -5.0085 -3.2871 0.2660 2.0894 2.4491 2.8441 3.4588 5.8870 7.4909 8.7525 9.5295 10.0476 10.5181 10.6511 10.9030 10.9875 11.4011 11.5714 11.6365 12.5173 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.9188 -42.3146 -42.1542 -42.0786 -15.0805 -14.3865 -7.0111 -6.7310 -5.6857 -5.2812 -5.0085 -3.2870 0.2660 2.0894 2.4490 2.8442 3.4588 5.8870 7.4908 8.7526 9.5296 10.0476 10.5182 10.6509 10.9028 10.9876 11.4011 11.5715 11.6366 12.5173 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9834 -42.3918 -42.2325 -42.1565 -15.3114 -14.5438 -7.4745 -6.5779 -5.5950 -4.6231 -3.8674 -3.1643 -0.1669 2.0470 2.5360 2.6747 3.1797 5.7783 7.9149 8.1269 8.4440 8.9161 9.3373 9.5198 9.6688 10.7591 10.8649 11.4620 12.0387 12.2678 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9787 -42.3224 -42.2500 -42.1542 -15.6834 -14.7889 -7.2300 -6.2039 -5.7808 -4.2285 -3.1324 -2.9811 -0.4068 1.8088 2.5347 2.7800 3.0687 6.0888 7.1338 7.2272 7.6719 7.9350 8.6809 9.0751 10.4484 10.5536 11.1963 11.9027 12.5989 12.7306 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.9162 -42.2387 -42.1337 -42.0820 -15.9739 -14.9885 -6.6831 -5.8360 -5.6299 -4.4410 -3.6448 -2.9115 -0.1205 1.8898 2.2791 2.4972 3.2006 6.3660 6.7443 7.3804 7.9317 8.6204 8.9685 9.0943 9.9180 10.6482 10.9147 11.8078 12.5431 12.8197 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.9162 -42.2387 -42.1337 -42.0820 -15.9740 -14.9885 -6.6831 -5.8361 -5.6300 -4.4409 -3.6447 -2.9115 -0.1205 1.8898 2.2791 2.4972 3.2006 6.3659 6.7443 7.3804 7.9316 8.6204 8.9686 9.0944 9.9180 10.6483 10.9146 11.8076 12.5429 12.8197 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -70.0405 -42.4668 -42.3161 -42.2251 -15.2720 -14.5210 -7.8112 -6.7444 -5.5885 -4.4412 -3.1826 -2.9169 -0.4465 1.7767 2.6201 2.9686 3.1157 5.3342 7.1838 7.7107 7.9708 9.0645 9.5198 9.6437 10.1632 10.5389 10.7531 10.7654 11.7273 11.7704 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9834 -42.3918 -42.2325 -42.1565 -15.3114 -14.5439 -7.4746 -6.5779 -5.5950 -4.6230 -3.8673 -3.1643 -0.1669 2.0470 2.5359 2.6747 3.1797 5.7782 7.9149 8.1269 8.4442 8.9162 9.3373 9.5197 9.6688 10.7590 10.8648 11.4619 12.0386 12.2677 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.9354 -42.3306 -42.1674 -42.0910 -15.3571 -14.5713 -6.9890 -6.3435 -5.5107 -4.9411 -4.8958 -3.1033 0.0124 2.2430 2.3913 2.4734 3.3415 6.4747 7.6898 7.9150 8.4866 9.2567 9.5307 10.1523 10.6078 11.0365 11.4186 11.9289 11.9614 12.8004 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9834 -42.3918 -42.2325 -42.1565 -15.3114 -14.5438 -7.4745 -6.5779 -5.5950 -4.6231 -3.8675 -3.1643 -0.1668 2.0471 2.5359 2.6747 3.1797 5.7783 7.9149 8.1269 8.4440 8.9161 9.3372 9.5198 9.6688 10.7591 10.8649 11.4620 12.0387 12.2678 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -70.0405 -42.4668 -42.3161 -42.2251 -15.2720 -14.5210 -7.8111 -6.7445 -5.5885 -4.4414 -3.1826 -2.9172 -0.4465 1.7767 2.6201 2.9685 3.1156 5.3342 7.1836 7.7106 7.9709 9.0646 9.5200 9.6439 10.1633 10.5391 10.7533 10.7651 11.7274 11.7705 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.2128 -43.5488 -43.4803 -43.4803 -17.3095 -15.7821 -7.6987 -4.1618 -4.1617 -3.3483 -3.1551 -3.1549 -1.4411 1.8165 1.8165 2.0831 2.0832 4.3779 4.7271 5.4790 6.2969 6.9897 8.1759 8.8645 10.1047 10.1050 10.5294 11.1095 12.3521 12.3525 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.2641 -43.6336 -43.5642 -43.5433 -17.0616 -15.6267 -7.4567 -4.8191 -4.1059 -3.9746 -3.4270 -2.8163 -2.1125 1.3229 1.5125 1.6590 2.0710 4.7004 5.0340 5.8233 7.0586 7.2816 8.4244 9.6307 9.7094 10.7376 10.8484 11.0718 11.3227 12.2566 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2698 -43.7496 -43.6324 -43.4743 -16.3992 -15.1922 -6.9344 -5.9602 -5.0231 -3.9764 -3.7518 -2.9950 -2.4119 0.4904 0.8891 1.7539 2.4815 5.5359 5.9163 6.6505 7.8047 8.0591 8.1278 8.7479 9.2424 11.0454 11.6131 11.8384 12.3347 12.3593 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3094 -43.8603 -43.6442 -43.6097 -15.5722 -14.6470 -7.5382 -6.2335 -6.0197 -4.4865 -3.2676 -3.1697 -2.7250 0.1690 0.3885 2.2689 2.6835 5.7640 7.0788 7.1128 7.5453 7.7088 8.4171 9.0317 10.2972 10.5217 10.9653 11.7727 12.5858 12.6539 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.2528 -43.8061 -43.5810 -43.5806 -15.1464 -14.3740 -8.0026 -6.7344 -5.8651 -4.6874 -3.3800 -2.8693 -2.5267 0.3404 0.4804 2.4874 2.7317 5.0039 7.0564 7.3914 7.9067 8.9358 9.5053 9.5588 10.1191 10.5103 10.5155 10.6588 11.6666 11.7262 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2641 -43.6336 -43.5642 -43.5434 -17.0616 -15.6267 -7.4567 -4.8191 -4.1058 -3.9747 -3.4268 -2.8163 -2.1126 1.3228 1.5125 1.6591 2.0710 4.7004 5.0340 5.8233 7.0586 7.2816 8.4244 9.6306 9.7094 10.7376 10.8486 11.0718 11.3226 12.2564 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2508 -43.7301 -43.5965 -43.4290 -16.6188 -15.3415 -7.0254 -5.6188 -4.5263 -4.1339 -3.9961 -2.6932 -2.2974 0.7866 0.9474 1.3963 2.4839 5.2948 5.6320 6.4242 7.8331 7.9185 8.8910 9.1498 9.8169 10.2389 10.9816 11.2829 11.8645 12.3074 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2688 -43.8125 -43.6618 -43.4568 -15.8629 -14.8399 -7.0643 -6.0214 -5.6777 -4.6532 -3.9160 -2.9389 -2.6311 0.2948 0.5388 1.7738 2.7177 6.2440 6.7320 7.1195 7.6660 8.6172 8.6296 9.0272 9.7759 10.4190 10.8784 11.6663 12.5690 12.7091 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3175 -43.8689 -43.6993 -43.6266 -15.1891 -14.3919 -7.6821 -6.6003 -5.9093 -4.8097 -4.0085 -3.3201 -2.4935 0.0967 0.5594 2.1943 2.6508 5.3562 7.8838 7.9795 8.3572 8.6174 9.1730 9.4813 9.4995 10.6700 10.8590 11.4025 12.0137 12.1842 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3175 -43.8689 -43.6993 -43.6266 -15.1891 -14.3919 -7.6822 -6.6003 -5.9093 -4.8097 -4.0084 -3.3201 -2.4936 0.0967 0.5594 2.1943 2.6508 5.3562 7.8838 7.9795 8.3572 8.6174 9.1730 9.4813 9.4995 10.6700 10.8590 11.4025 12.0137 12.1842 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2688 -43.8125 -43.6618 -43.4568 -15.8629 -14.8398 -7.0644 -6.0214 -5.6778 -4.6532 -3.9159 -2.9389 -2.6311 0.2948 0.5388 1.7737 2.7178 6.2440 6.7321 7.1195 7.6660 8.6172 8.6296 9.0272 9.7760 10.4191 10.8784 11.6661 12.5688 12.7091 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2508 -43.7301 -43.5965 -43.4290 -16.6188 -15.3414 -7.0254 -5.6188 -4.5263 -4.1340 -3.9962 -2.6932 -2.2974 0.7867 0.9474 1.3962 2.4839 5.2948 5.6320 6.4242 7.8331 7.9185 8.8910 9.1498 9.8169 10.2388 10.9815 11.2828 11.8645 12.3074 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2641 -43.6336 -43.5642 -43.5433 -17.0616 -15.6267 -7.4567 -4.8190 -4.1059 -3.9746 -3.4270 -2.8163 -2.1125 1.3229 1.5126 1.6590 2.0710 4.7004 5.0340 5.8233 7.0586 7.2816 8.4245 9.6307 9.7094 10.7376 10.8483 11.0718 11.3227 12.2564 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2698 -43.7496 -43.6324 -43.4743 -16.3992 -15.1923 -6.9345 -5.9603 -5.0232 -3.9762 -3.7517 -2.9950 -2.4120 0.4903 0.8892 1.7540 2.4815 5.5359 5.9163 6.6505 7.8047 8.0590 8.1278 8.7480 9.2424 11.0454 11.6130 11.8386 12.3346 12.3592 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2688 -43.8125 -43.6618 -43.4568 -15.8629 -14.8399 -7.0644 -6.0215 -5.6778 -4.6531 -3.9159 -2.9389 -2.6311 0.2947 0.5388 1.7738 2.7177 6.2439 6.7320 7.1194 7.6660 8.6173 8.6297 9.0272 9.7759 10.4191 10.8783 11.6661 12.5689 12.7091 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.2943 -43.8667 -43.7177 -43.5169 -15.2247 -14.4051 -7.2262 -6.3900 -5.7032 -5.1052 -5.0420 -3.1964 -2.4793 0.1104 0.6477 1.8695 2.7770 5.9701 7.4544 7.9045 8.3629 9.1794 9.5432 10.1342 10.4422 10.9321 11.3995 11.7848 11.9107 12.7725 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.2734 -43.8387 -43.7294 -43.4837 -14.9517 -14.2196 -7.1699 -6.7973 -5.9726 -5.4468 -5.0143 -3.4739 -2.1376 -0.1661 0.9238 1.9081 2.9048 5.3882 7.2150 8.7452 9.4366 10.0414 10.4336 10.6468 10.7288 10.9599 11.3592 11.5267 11.5940 12.4630 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.2943 -43.8667 -43.7177 -43.5169 -15.2247 -14.4051 -7.2263 -6.3901 -5.7032 -5.1051 -5.0421 -3.1963 -2.4793 0.1104 0.6477 1.8694 2.7770 5.9701 7.4544 7.9046 8.3630 9.1795 9.5432 10.1340 10.4420 10.9321 11.3995 11.7847 11.9107 12.7724 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2688 -43.8125 -43.6618 -43.4568 -15.8629 -14.8398 -7.0644 -6.0214 -5.6778 -4.6532 -3.9160 -2.9389 -2.6311 0.2948 0.5388 1.7737 2.7177 6.2440 6.7321 7.1195 7.6660 8.6172 8.6295 9.0271 9.7759 10.4190 10.8784 11.6661 12.5689 12.7091 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2698 -43.7496 -43.6324 -43.4743 -16.3992 -15.1922 -6.9344 -5.9602 -5.0231 -3.9764 -3.7518 -2.9950 -2.4119 0.4904 0.8891 1.7540 2.4815 5.5359 5.9163 6.6505 7.8047 8.0591 8.1279 8.7479 9.2424 11.0455 11.6131 11.8383 12.3347 12.3593 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2508 -43.7301 -43.5965 -43.4290 -16.6188 -15.3415 -7.0254 -5.6188 -4.5263 -4.1339 -3.9961 -2.6932 -2.2974 0.7866 0.9474 1.3963 2.4839 5.2948 5.6320 6.4242 7.8331 7.9186 8.8910 9.1498 9.8169 10.2389 10.9816 11.2829 11.8645 12.3074 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3094 -43.8603 -43.6442 -43.6097 -15.5723 -14.6470 -7.5382 -6.2335 -6.0197 -4.4863 -3.2677 -3.1696 -2.7250 0.1690 0.3886 2.2689 2.6836 5.7639 7.0788 7.1128 7.5454 7.7089 8.4171 9.0317 10.2972 10.5216 10.9655 11.7726 12.5857 12.6538 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3175 -43.8689 -43.6993 -43.6266 -15.1891 -14.3920 -7.6822 -6.6003 -5.9093 -4.8095 -4.0084 -3.3201 -2.4935 0.0967 0.5594 2.1943 2.6508 5.3562 7.8838 7.9795 8.3574 8.6175 9.1730 9.4813 9.4995 10.6700 10.8589 11.4024 12.0136 12.1841 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.2734 -43.8387 -43.7294 -43.4837 -14.9517 -14.2196 -7.1699 -6.7973 -5.9726 -5.4468 -5.0142 -3.4739 -2.1376 -0.1661 0.9238 1.9081 2.9049 5.3882 7.2151 8.7451 9.4366 10.0414 10.4336 10.6469 10.7290 10.9598 11.3592 11.5266 11.5939 12.4629 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.2734 -43.8387 -43.7294 -43.4837 -14.9517 -14.2196 -7.1699 -6.7973 -5.9726 -5.4468 -5.0143 -3.4738 -2.1376 -0.1661 0.9238 1.9081 2.9048 5.3882 7.2150 8.7452 9.4366 10.0414 10.4336 10.6468 10.7288 10.9599 11.3592 11.5267 11.5940 12.4630 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3175 -43.8689 -43.6993 -43.6266 -15.1891 -14.3919 -7.6821 -6.6003 -5.9093 -4.8097 -4.0085 -3.3201 -2.4936 0.0967 0.5594 2.1943 2.6508 5.3562 7.8838 7.9795 8.3572 8.6174 9.1730 9.4814 9.4995 10.6701 10.8590 11.4025 12.0137 12.1842 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3094 -43.8603 -43.6442 -43.6097 -15.5722 -14.6470 -7.5382 -6.2335 -6.0196 -4.4865 -3.2676 -3.1697 -2.7250 0.1690 0.3885 2.2689 2.6835 5.7640 7.0788 7.1128 7.5452 7.7088 8.4171 9.0318 10.2973 10.5217 10.9653 11.7728 12.5859 12.6539 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2688 -43.8125 -43.6618 -43.4568 -15.8629 -14.8399 -7.0643 -6.0214 -5.6777 -4.6532 -3.9160 -2.9389 -2.6311 0.2948 0.5388 1.7738 2.7177 6.2440 6.7321 7.1195 7.6660 8.6172 8.6296 9.0272 9.7759 10.4190 10.8784 11.6662 12.5690 12.7091 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2688 -43.8125 -43.6618 -43.4568 -15.8629 -14.8399 -7.0644 -6.0215 -5.6778 -4.6531 -3.9159 -2.9389 -2.6311 0.2947 0.5388 1.7738 2.7177 6.2439 6.7320 7.1194 7.6660 8.6172 8.6297 9.0272 9.7759 10.4191 10.8783 11.6661 12.5688 12.7091 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.2528 -43.8061 -43.5810 -43.5806 -15.1465 -14.3740 -8.0027 -6.7344 -5.8651 -4.6872 -3.3801 -2.8691 -2.5267 0.3404 0.4803 2.4875 2.7317 5.0039 7.0565 7.3916 7.9066 8.9357 9.5052 9.5587 10.1190 10.5102 10.5158 10.6587 11.6666 11.7261 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3175 -43.8689 -43.6993 -43.6266 -15.1891 -14.3920 -7.6822 -6.6003 -5.9093 -4.8095 -4.0084 -3.3201 -2.4936 0.0967 0.5594 2.1943 2.6509 5.3561 7.8838 7.9795 8.3574 8.6175 9.1730 9.4813 9.4995 10.6699 10.8589 11.4024 12.0136 12.1841 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.2943 -43.8667 -43.7177 -43.5169 -15.2247 -14.4051 -7.2262 -6.3900 -5.7032 -5.1051 -5.0421 -3.1963 -2.4793 0.1104 0.6477 1.8695 2.7770 5.9701 7.4544 7.9045 8.3630 9.1794 9.5432 10.1341 10.4421 10.9321 11.3995 11.7847 11.9107 12.7725 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3175 -43.8689 -43.6993 -43.6266 -15.1891 -14.3919 -7.6821 -6.6003 -5.9093 -4.8097 -4.0085 -3.3201 -2.4935 0.0967 0.5594 2.1943 2.6508 5.3562 7.8838 7.9795 8.3572 8.6174 9.1729 9.4814 9.4995 10.6701 10.8590 11.4026 12.0137 12.1843 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.2528 -43.8061 -43.5810 -43.5806 -15.1464 -14.3740 -8.0026 -6.7344 -5.8651 -4.6874 -3.3800 -2.8693 -2.5267 0.3404 0.4804 2.4874 2.7316 5.0040 7.0563 7.3914 7.9068 8.9358 9.5053 9.5588 10.1191 10.5103 10.5155 10.6588 11.6667 11.7262 the Fermi energy is -0.8757 ev WARNING: integrated charge= 25.00080421, expected= 25.00000000 ! total energy = -189.80536511 Ry estimated scf accuracy < 0.00000033 Ry smearing contrib. (-TS) = 0.00001638 Ry internal energy E=F+TS = -189.80538149 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.48 Bohr mag/cell convergence has been achieved in 5 iterations Using ACE for calculation of exact exchange total energy = -189.80585985 Ry Harris-Foulkes estimate = -189.80585996 Ry est. exchange err (dexx) = 0.00049473 Ry - averaged Fock potential = 10.37122012 Ry + Fock energy (ACE) = -5.18747731 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 913.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 917.6 secs WARNING: integrated charge= 25.00024523, expected= 25.00000000 total energy = -189.80598008 Ry estimated scf accuracy < 0.00004064 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.52 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.5 total cpu time spent up to now is 920.8 secs WARNING: integrated charge= 25.00013164, expected= 25.00000000 total energy = -189.80597730 Ry estimated scf accuracy < 0.00002012 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 924.1 secs WARNING: integrated charge= 25.00004837, expected= 25.00000000 total energy = -189.80597557 Ry estimated scf accuracy < 0.00010851 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.05E-08, avg # of iterations = 1.6 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6435 magn= -0.9928 atom 2 (R=0.307) charge= 3.9595 magn= 0.1006 atom 3 (R=0.307) charge= 3.9594 magn= 0.1006 total cpu time spent up to now is 927.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9771 -42.1775 -42.1774 -42.1611 -17.3542 -15.9149 -7.2838 -3.5141 -3.5140 -3.3562 -2.7862 -2.7860 0.9062 2.0100 2.0100 2.6636 2.6638 4.4803 4.7479 5.5819 6.7458 7.0000 8.2855 8.9982 10.1597 10.1600 10.5355 11.4814 12.3443 12.3447 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.9308 -42.1496 -42.1171 -42.1001 -17.1357 -15.7687 -7.0969 -4.1475 -3.8043 -3.4131 -3.0905 -2.7729 0.6991 1.9127 2.3218 2.3613 2.4162 4.8103 5.0540 5.9137 7.2884 7.5022 8.5295 9.7879 9.8359 10.7308 10.9000 11.3417 11.5009 12.3620 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8970 -42.1545 -42.1327 -42.0383 -16.5191 -15.3573 -6.6194 -5.5868 -4.9388 -3.7109 -3.1988 -3.0267 0.0866 2.0230 2.2856 2.3206 2.8168 5.6369 5.9299 6.7234 8.0550 8.1541 8.5771 8.8629 9.4290 11.0605 11.7553 12.0273 12.3363 12.4908 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9539 -42.3053 -42.2335 -42.1040 -15.7102 -14.8148 -7.2499 -6.2225 -5.7993 -4.2347 -3.1472 -3.0042 -0.3948 1.8243 2.5600 2.7999 3.0784 6.0820 7.1296 7.2236 7.6658 7.9369 8.6835 9.0766 10.4478 10.5517 11.1812 11.8994 12.6005 12.7340 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -70.0182 -42.4517 -42.3017 -42.1800 -15.2968 -14.5450 -7.8310 -6.7632 -5.6054 -4.4481 -3.1964 -2.9423 -0.4417 1.7942 2.6511 2.9800 3.1240 5.3238 7.1727 7.7040 7.9653 9.0617 9.5206 9.6491 10.1693 10.5430 10.7489 10.7579 11.7314 11.7695 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.9308 -42.1496 -42.1171 -42.1001 -17.1357 -15.7687 -7.0969 -4.1476 -3.8043 -3.4131 -3.0904 -2.7730 0.6990 1.9127 2.3217 2.3612 2.4163 4.8103 5.0540 5.9137 7.2884 7.5022 8.5295 9.7878 9.8359 10.7308 10.9001 11.3416 11.5009 12.3620 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8814 -42.1360 -42.0698 -42.0318 -16.7258 -15.5007 -6.7481 -5.1197 -4.4201 -3.9024 -3.3910 -2.7271 0.2935 1.9243 2.0111 2.3871 2.8554 5.3925 5.6474 6.4954 7.8327 8.5275 8.9831 9.2787 9.8882 10.5473 10.9910 11.3050 12.0353 12.4599 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8912 -42.2219 -42.1171 -42.0307 -16.0001 -15.0144 -6.7005 -5.8563 -5.6457 -4.4484 -3.6664 -2.9304 -0.1074 1.9004 2.3003 2.5208 3.2188 6.3658 6.7445 7.3832 7.9279 8.6155 8.9596 9.0889 9.9157 10.6391 10.9100 11.7950 12.5312 12.8151 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9584 -42.3741 -42.2154 -42.1064 -15.3380 -14.5698 -7.4946 -6.5958 -5.6128 -4.6338 -3.8926 -3.1771 -0.1580 2.0653 2.5676 2.6934 3.1953 5.7699 7.9093 8.1213 8.4333 8.9143 9.3317 9.5196 9.6646 10.7582 10.8665 11.4664 12.0418 12.2704 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9584 -42.3741 -42.2154 -42.1064 -15.3380 -14.5698 -7.4946 -6.5958 -5.6128 -4.6339 -3.8926 -3.1771 -0.1580 2.0653 2.5677 2.6934 3.1953 5.7698 7.9093 8.1213 8.4332 8.9143 9.3317 9.5196 9.6646 10.7582 10.8665 11.4664 12.0418 12.2703 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8912 -42.2218 -42.1171 -42.0307 -16.0001 -15.0143 -6.7005 -5.8563 -5.6458 -4.4484 -3.6663 -2.9304 -0.1074 1.9004 2.3003 2.5208 3.2188 6.3658 6.7445 7.3832 7.9279 8.6155 8.9596 9.0888 9.9157 10.6391 10.9100 11.7948 12.5311 12.8151 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8814 -42.1360 -42.0698 -42.0318 -16.7258 -15.5007 -6.7481 -5.1197 -4.4201 -3.9024 -3.3910 -2.7271 0.2935 1.9242 2.0110 2.3872 2.8555 5.3925 5.6474 6.4955 7.8328 8.5274 8.9831 9.2787 9.8882 10.5472 10.9909 11.3049 12.0354 12.4599 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.9308 -42.1496 -42.1171 -42.1001 -17.1357 -15.7687 -7.0969 -4.1475 -3.8043 -3.4132 -3.0905 -2.7729 0.6991 1.9127 2.3217 2.3613 2.4162 4.8103 5.0541 5.9137 7.2884 7.5022 8.5295 9.7880 9.8359 10.7308 10.8999 11.3417 11.5009 12.3620 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8970 -42.1545 -42.1328 -42.0383 -16.5191 -15.3574 -6.6194 -5.5869 -4.9388 -3.7108 -3.1987 -3.0267 0.0866 2.0231 2.2856 2.3206 2.8168 5.6369 5.9299 6.7234 8.0549 8.1542 8.5770 8.8629 9.4289 11.0605 11.7553 12.0275 12.3362 12.4908 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8912 -42.2219 -42.1171 -42.0307 -16.0001 -15.0144 -6.7005 -5.8563 -5.6458 -4.4483 -3.6663 -2.9304 -0.1074 1.9005 2.3003 2.5208 3.2188 6.3658 6.7444 7.3832 7.9279 8.6155 8.9597 9.0889 9.9157 10.6391 10.9100 11.7949 12.5311 12.8151 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.9107 -42.3146 -42.1499 -42.0409 -15.3833 -14.5970 -7.0090 -6.3584 -5.5299 -4.9556 -4.9172 -3.1176 0.0257 2.2630 2.4134 2.4928 3.3618 6.4688 7.6812 7.9121 8.4861 9.2590 9.5252 10.1429 10.5951 11.0343 11.4162 11.9185 11.9542 12.7884 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8932 -42.2964 -42.1380 -42.0265 -15.1076 -14.4131 -7.0327 -6.7452 -5.7060 -5.3020 -5.0290 -3.2963 0.2770 2.1266 2.4714 2.8550 3.4824 5.8781 7.4801 8.7445 9.5225 10.0437 10.5217 10.6397 10.8916 10.9942 11.3983 11.5742 11.6373 12.5176 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.9107 -42.3146 -42.1500 -42.0409 -15.3832 -14.5969 -7.0091 -6.3584 -5.5299 -4.9556 -4.9172 -3.1176 0.0256 2.2630 2.4134 2.4929 3.3618 6.4688 7.6812 7.9121 8.4861 9.2591 9.5252 10.1427 10.5949 11.0344 11.4162 11.9185 11.9542 12.7883 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8912 -42.2218 -42.1171 -42.0307 -16.0001 -15.0143 -6.7005 -5.8563 -5.6458 -4.4484 -3.6664 -2.9304 -0.1074 1.9004 2.3003 2.5209 3.2188 6.3658 6.7445 7.3832 7.9279 8.6155 8.9595 9.0888 9.9157 10.6391 10.9100 11.7949 12.5311 12.8151 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8970 -42.1546 -42.1327 -42.0383 -16.5191 -15.3573 -6.6194 -5.5868 -4.9388 -3.7109 -3.1988 -3.0267 0.0866 2.0230 2.2856 2.3206 2.8167 5.6369 5.9299 6.7234 8.0550 8.1541 8.5772 8.8628 9.4290 11.0605 11.7554 12.0273 12.3363 12.4908 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8814 -42.1360 -42.0698 -42.0318 -16.7258 -15.5007 -6.7481 -5.1197 -4.4201 -3.9024 -3.3910 -2.7271 0.2935 1.9243 2.0111 2.3871 2.8554 5.3925 5.6474 6.4954 7.8327 8.5275 8.9831 9.2787 9.8882 10.5473 10.9909 11.3049 12.0353 12.4599 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9539 -42.3053 -42.2335 -42.1041 -15.7102 -14.8149 -7.2500 -6.2225 -5.7993 -4.2346 -3.1473 -3.0040 -0.3948 1.8243 2.5600 2.7999 3.0784 6.0819 7.1296 7.2236 7.6658 7.9369 8.6835 9.0766 10.4477 10.5516 11.1814 11.8993 12.6004 12.7339 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9584 -42.3741 -42.2154 -42.1064 -15.3381 -14.5699 -7.4946 -6.5958 -5.6128 -4.6337 -3.8925 -3.1772 -0.1580 2.0652 2.5676 2.6934 3.1953 5.7698 7.9092 8.1213 8.4334 8.9144 9.3318 9.5196 9.6646 10.7581 10.8664 11.4663 12.0417 12.2703 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8932 -42.2964 -42.1380 -42.0265 -15.1076 -14.4131 -7.0328 -6.7452 -5.7060 -5.3020 -5.0289 -3.2964 0.2770 2.1266 2.4714 2.8550 3.4824 5.8781 7.4802 8.7444 9.5224 10.0436 10.5216 10.6398 10.8918 10.9941 11.3983 11.5741 11.6373 12.5176 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8932 -42.2964 -42.1380 -42.0265 -15.1076 -14.4131 -7.0327 -6.7452 -5.7060 -5.3020 -5.0290 -3.2963 0.2770 2.1266 2.4714 2.8550 3.4824 5.8781 7.4801 8.7445 9.5225 10.0437 10.5217 10.6396 10.8915 10.9942 11.3983 11.5742 11.6373 12.5176 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9584 -42.3741 -42.2155 -42.1064 -15.3380 -14.5698 -7.4946 -6.5958 -5.6128 -4.6339 -3.8926 -3.1771 -0.1580 2.0652 2.5677 2.6934 3.1953 5.7698 7.9093 8.1213 8.4332 8.9143 9.3317 9.5197 9.6646 10.7582 10.8665 11.4664 12.0418 12.2704 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9539 -42.3053 -42.2335 -42.1040 -15.7101 -14.8148 -7.2499 -6.2225 -5.7993 -4.2347 -3.1472 -3.0042 -0.3948 1.8243 2.5601 2.7999 3.0784 6.0820 7.1296 7.2236 7.6657 7.9369 8.6835 9.0766 10.4478 10.5517 11.1811 11.8994 12.6005 12.7340 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8912 -42.2219 -42.1171 -42.0307 -16.0001 -15.0144 -6.7005 -5.8563 -5.6457 -4.4484 -3.6664 -2.9304 -0.1074 1.9004 2.3003 2.5208 3.2188 6.3658 6.7445 7.3832 7.9279 8.6155 8.9596 9.0889 9.9157 10.6390 10.9100 11.7950 12.5312 12.8151 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8912 -42.2219 -42.1171 -42.0307 -16.0001 -15.0144 -6.7005 -5.8563 -5.6458 -4.4483 -3.6663 -2.9304 -0.1074 1.9005 2.3003 2.5208 3.2188 6.3658 6.7444 7.3832 7.9279 8.6155 8.9597 9.0889 9.9157 10.6391 10.9100 11.7948 12.5311 12.8151 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -70.0182 -42.4517 -42.3017 -42.1800 -15.2968 -14.5451 -7.8310 -6.7631 -5.6054 -4.4479 -3.1964 -2.9422 -0.4417 1.7942 2.6511 2.9800 3.1240 5.3238 7.1728 7.7041 7.9652 9.0617 9.5205 9.6491 10.1692 10.5429 10.7491 10.7578 11.7313 11.7694 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9584 -42.3741 -42.2154 -42.1064 -15.3381 -14.5699 -7.4947 -6.5958 -5.6128 -4.6337 -3.8925 -3.1772 -0.1580 2.0652 2.5676 2.6934 3.1954 5.7698 7.9092 8.1213 8.4334 8.9144 9.3318 9.5196 9.6646 10.7581 10.8664 11.4663 12.0417 12.2703 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.9107 -42.3146 -42.1499 -42.0409 -15.3833 -14.5970 -7.0091 -6.3584 -5.5299 -4.9556 -4.9172 -3.1176 0.0257 2.2630 2.4134 2.4928 3.3618 6.4688 7.6812 7.9121 8.4861 9.2590 9.5252 10.1428 10.5951 11.0344 11.4162 11.9185 11.9542 12.7884 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9584 -42.3741 -42.2154 -42.1064 -15.3380 -14.5698 -7.4946 -6.5958 -5.6128 -4.6339 -3.8927 -3.1771 -0.1580 2.0652 2.5677 2.6934 3.1953 5.7699 7.9093 8.1213 8.4332 8.9143 9.3317 9.5197 9.6646 10.7583 10.8665 11.4664 12.0419 12.2704 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -70.0182 -42.4517 -42.3018 -42.1800 -15.2968 -14.5450 -7.8310 -6.7632 -5.6054 -4.4481 -3.1964 -2.9424 -0.4417 1.7942 2.6512 2.9800 3.1240 5.3238 7.1726 7.7039 7.9653 9.0617 9.5206 9.6492 10.1693 10.5431 10.7488 10.7579 11.7314 11.7695 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.2683 -43.6531 -43.5295 -43.5295 -17.3148 -15.7855 -7.7485 -4.1816 -4.1815 -3.3940 -3.1823 -3.1822 -2.0816 1.8060 1.8061 2.0782 2.0783 4.3733 4.7272 5.4799 6.2865 6.9931 8.1678 8.8410 10.0949 10.0952 10.5323 11.0760 12.3465 12.3469 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.2896 -43.6585 -43.5908 -43.5812 -17.0549 -15.6164 -7.4700 -4.8209 -4.1101 -3.9786 -3.4417 -2.8106 -2.1518 1.3268 1.5073 1.6711 2.0681 4.7032 5.0392 5.8294 7.0565 7.2887 8.4269 9.6262 9.7070 10.7435 10.8459 11.0581 11.3219 12.2603 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2895 -43.7792 -43.6498 -43.4956 -16.3975 -15.1875 -6.9450 -5.9710 -5.0263 -3.9891 -3.7659 -2.9954 -2.4354 0.4610 0.8810 1.7490 2.4743 5.5379 5.9202 6.6568 7.7992 8.0646 8.1187 8.7436 9.2457 11.0467 11.6074 11.8301 12.3355 12.3587 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3302 -43.8825 -43.6582 -43.6455 -15.5641 -14.6364 -7.5404 -6.2300 -6.0241 -4.4963 -3.2664 -3.1656 -2.7508 0.1171 0.3927 2.2604 2.6760 5.7590 7.0792 7.1147 7.5433 7.7116 8.4215 9.0359 10.3003 10.5244 10.9610 11.7752 12.5911 12.6598 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3401 -43.8820 -43.7468 -43.6549 -15.1530 -14.3800 -8.0307 -6.7458 -5.9215 -4.7148 -3.4203 -2.8774 -2.7592 0.2480 0.3004 2.4511 2.7062 4.9676 7.0342 7.3572 7.8927 8.9176 9.5061 9.5597 10.1215 10.4992 10.5139 10.6602 11.6578 11.7307 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2896 -43.6585 -43.5908 -43.5812 -17.0549 -15.6164 -7.4700 -4.8209 -4.1100 -3.9786 -3.4415 -2.8107 -2.1519 1.3267 1.5073 1.6712 2.0681 4.7032 5.0392 5.8294 7.0565 7.2887 8.4269 9.6261 9.7070 10.7435 10.8461 11.0581 11.3217 12.2602 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2687 -43.7643 -43.6118 -43.4410 -16.6162 -15.3361 -7.0301 -5.6304 -4.5293 -4.1420 -4.0197 -2.6918 -2.3203 0.7673 0.9441 1.3884 2.4818 5.2989 5.6361 6.4318 7.8394 7.9074 8.8952 9.1440 9.8133 10.2318 10.9824 11.2822 11.8616 12.3043 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2872 -43.8404 -43.6848 -43.4693 -15.8598 -14.8345 -7.0759 -6.0279 -5.6771 -4.6599 -3.9151 -2.9400 -2.6668 0.2553 0.5424 1.7695 2.7080 6.2425 6.7353 7.1167 7.6697 8.6187 8.6242 9.0277 9.7775 10.4124 10.8786 11.6611 12.5678 12.7099 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3392 -43.8847 -43.7231 -43.6625 -15.1805 -14.3814 -7.6789 -6.5958 -5.9186 -4.8128 -4.0103 -3.3226 -2.5295 0.0639 0.5645 2.1879 2.6342 5.3491 7.8840 7.9790 8.3562 8.6151 9.1739 9.4848 9.5006 10.6733 10.8642 11.4093 12.0196 12.1903 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3392 -43.8847 -43.7231 -43.6625 -15.1805 -14.3814 -7.6789 -6.5958 -5.9186 -4.8128 -4.0103 -3.3225 -2.5295 0.0639 0.5646 2.1879 2.6342 5.3490 7.8840 7.9790 8.3562 8.6152 9.1740 9.4848 9.5006 10.6733 10.8642 11.4093 12.0196 12.1903 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2872 -43.8404 -43.6848 -43.4693 -15.8598 -14.8345 -7.0759 -6.0279 -5.6772 -4.6599 -3.9151 -2.9399 -2.6668 0.2553 0.5425 1.7694 2.7081 6.2425 6.7353 7.1167 7.6697 8.6187 8.6242 9.0277 9.7775 10.4124 10.8785 11.6609 12.5677 12.7099 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2687 -43.7643 -43.6118 -43.4410 -16.6162 -15.3360 -7.0301 -5.6304 -4.5293 -4.1420 -4.0197 -2.6918 -2.3203 0.7673 0.9441 1.3884 2.4818 5.2989 5.6361 6.4318 7.8394 7.9073 8.8952 9.1440 9.8133 10.2317 10.9823 11.2822 11.8617 12.3044 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2896 -43.6585 -43.5908 -43.5812 -17.0549 -15.6164 -7.4700 -4.8209 -4.1101 -3.9786 -3.4416 -2.8106 -2.1518 1.3268 1.5073 1.6711 2.0681 4.7032 5.0392 5.8294 7.0565 7.2887 8.4269 9.6262 9.7070 10.7435 10.8459 11.0581 11.3219 12.2602 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2895 -43.7792 -43.6498 -43.4956 -16.3976 -15.1875 -6.9450 -5.9710 -5.0264 -3.9889 -3.7658 -2.9954 -2.4354 0.4609 0.8811 1.7490 2.4743 5.5379 5.9202 6.6568 7.7993 8.0646 8.1187 8.7437 9.2457 11.0467 11.6073 11.8303 12.3354 12.3586 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2872 -43.8404 -43.6848 -43.4693 -15.8599 -14.8346 -7.0759 -6.0279 -5.6772 -4.6598 -3.9151 -2.9400 -2.6668 0.2553 0.5425 1.7695 2.7081 6.2425 6.7352 7.1166 7.6697 8.6187 8.6243 9.0278 9.7775 10.4124 10.8785 11.6609 12.5677 12.7099 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3150 -43.8848 -43.7496 -43.5385 -15.2213 -14.3998 -7.2302 -6.3898 -5.7116 -5.1146 -5.0457 -3.2034 -2.5247 0.0889 0.6383 1.8653 2.7577 5.9573 7.4486 7.9052 8.3631 9.1840 9.5451 10.1343 10.4361 10.9328 11.4018 11.7823 11.9058 12.7711 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.2938 -43.8656 -43.7629 -43.4942 -14.9468 -14.2133 -7.1676 -6.7981 -5.9895 -5.4516 -5.0118 -3.4826 -2.1728 -0.1608 0.8890 1.9028 2.8907 5.3726 7.2072 8.7424 9.4350 10.0423 10.4352 10.6467 10.7246 10.9686 11.3609 11.5330 11.5967 12.4671 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3150 -43.8848 -43.7496 -43.5385 -15.2212 -14.3998 -7.2303 -6.3899 -5.7116 -5.1145 -5.0458 -3.2034 -2.5248 0.0890 0.6383 1.8652 2.7577 5.9572 7.4486 7.9053 8.3631 9.1841 9.5451 10.1342 10.4359 10.9328 11.4018 11.7822 11.9058 12.7710 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2872 -43.8404 -43.6848 -43.4693 -15.8598 -14.8345 -7.0759 -6.0279 -5.6772 -4.6599 -3.9151 -2.9399 -2.6668 0.2553 0.5425 1.7694 2.7081 6.2425 6.7353 7.1167 7.6697 8.6187 8.6241 9.0277 9.7775 10.4124 10.8786 11.6609 12.5677 12.7099 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2895 -43.7792 -43.6498 -43.4956 -16.3975 -15.1875 -6.9450 -5.9709 -5.0263 -3.9891 -3.7659 -2.9954 -2.4354 0.4610 0.8810 1.7490 2.4743 5.5379 5.9202 6.6568 7.7992 8.0646 8.1187 8.7436 9.2457 11.0468 11.6074 11.8301 12.3355 12.3587 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2687 -43.7643 -43.6118 -43.4410 -16.6162 -15.3361 -7.0301 -5.6304 -4.5293 -4.1420 -4.0197 -2.6918 -2.3203 0.7673 0.9441 1.3884 2.4818 5.2989 5.6361 6.4318 7.8394 7.9074 8.8952 9.1440 9.8133 10.2317 10.9824 11.2822 11.8616 12.3043 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3302 -43.8826 -43.6582 -43.6455 -15.5641 -14.6365 -7.5404 -6.2300 -6.0241 -4.4961 -3.2664 -3.1655 -2.7509 0.1171 0.3928 2.2604 2.6761 5.7589 7.0793 7.1147 7.5434 7.7117 8.4215 9.0358 10.3002 10.5243 10.9612 11.7751 12.5910 12.6597 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3392 -43.8847 -43.7231 -43.6625 -15.1806 -14.3815 -7.6789 -6.5957 -5.9186 -4.8127 -4.0102 -3.3226 -2.5295 0.0639 0.5645 2.1879 2.6342 5.3490 7.8839 7.9790 8.3563 8.6152 9.1740 9.4847 9.5006 10.6732 10.8641 11.4092 12.0195 12.1902 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.2938 -43.8656 -43.7629 -43.4942 -14.9468 -14.2133 -7.1676 -6.7981 -5.9895 -5.4516 -5.0118 -3.4826 -2.1728 -0.1608 0.8890 1.9028 2.8907 5.3726 7.2072 8.7424 9.4349 10.0423 10.4351 10.6469 10.7247 10.9686 11.3609 11.5330 11.5966 12.4671 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.2938 -43.8656 -43.7629 -43.4942 -14.9468 -14.2133 -7.1676 -6.7981 -5.9895 -5.4516 -5.0118 -3.4826 -2.1728 -0.1608 0.8890 1.9028 2.8907 5.3726 7.2072 8.7424 9.4350 10.0423 10.4352 10.6467 10.7245 10.9687 11.3609 11.5330 11.5967 12.4671 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3392 -43.8847 -43.7231 -43.6625 -15.1805 -14.3814 -7.6789 -6.5958 -5.9186 -4.8128 -4.0103 -3.3225 -2.5295 0.0639 0.5645 2.1879 2.6342 5.3491 7.8840 7.9790 8.3561 8.6151 9.1739 9.4849 9.5006 10.6733 10.8642 11.4093 12.0196 12.1903 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3302 -43.8825 -43.6582 -43.6455 -15.5641 -14.6364 -7.5404 -6.2300 -6.0240 -4.4963 -3.2664 -3.1656 -2.7508 0.1171 0.3927 2.2604 2.6760 5.7590 7.0792 7.1147 7.5433 7.7116 8.4215 9.0359 10.3003 10.5244 10.9609 11.7753 12.5911 12.6599 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2872 -43.8404 -43.6848 -43.4693 -15.8598 -14.8345 -7.0759 -6.0279 -5.6771 -4.6599 -3.9151 -2.9399 -2.6668 0.2553 0.5424 1.7694 2.7081 6.2425 6.7353 7.1167 7.6697 8.6187 8.6242 9.0277 9.7775 10.4123 10.8786 11.6610 12.5678 12.7099 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2872 -43.8404 -43.6848 -43.4693 -15.8598 -14.8346 -7.0759 -6.0279 -5.6772 -4.6598 -3.9151 -2.9399 -2.6668 0.2553 0.5425 1.7694 2.7081 6.2425 6.7353 7.1166 7.6697 8.6187 8.6243 9.0278 9.7775 10.4124 10.8785 11.6609 12.5677 12.7099 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3401 -43.8820 -43.7468 -43.6549 -15.1530 -14.3801 -8.0307 -6.7458 -5.9215 -4.7147 -3.4204 -2.8773 -2.7593 0.2479 0.3004 2.4512 2.7062 4.9675 7.0343 7.3573 7.8926 8.9175 9.5060 9.5596 10.1214 10.4994 10.5138 10.6601 11.6577 11.7306 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3392 -43.8847 -43.7231 -43.6625 -15.1806 -14.3815 -7.6789 -6.5957 -5.9186 -4.8127 -4.0102 -3.3226 -2.5295 0.0639 0.5645 2.1879 2.6342 5.3490 7.8839 7.9790 8.3563 8.6152 9.1740 9.4847 9.5006 10.6732 10.8641 11.4092 12.0195 12.1902 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3150 -43.8848 -43.7496 -43.5385 -15.2212 -14.3998 -7.2303 -6.3898 -5.7116 -5.1145 -5.0458 -3.2034 -2.5247 0.0889 0.6383 1.8653 2.7577 5.9573 7.4486 7.9052 8.3631 9.1841 9.5451 10.1343 10.4360 10.9328 11.4018 11.7823 11.9058 12.7711 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3392 -43.8847 -43.7231 -43.6625 -15.1805 -14.3814 -7.6789 -6.5958 -5.9186 -4.8128 -4.0103 -3.3225 -2.5295 0.0639 0.5645 2.1879 2.6342 5.3491 7.8840 7.9790 8.3561 8.6151 9.1739 9.4848 9.5006 10.6734 10.8642 11.4094 12.0196 12.1904 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3401 -43.8820 -43.7468 -43.6549 -15.1530 -14.3800 -8.0307 -6.7458 -5.9215 -4.7149 -3.4203 -2.8775 -2.7592 0.2480 0.3004 2.4512 2.7062 4.9676 7.0341 7.3571 7.8927 8.9176 9.5061 9.5597 10.1216 10.4991 10.5139 10.6603 11.6578 11.7307 the Fermi energy is -1.0914 ev WARNING: integrated charge= 25.00000534, expected= 25.00000000 ! total energy = -189.80598862 Ry estimated scf accuracy < 0.00000049 Ry smearing contrib. (-TS) = 0.00000008 Ry internal energy E=F+TS = -189.80598870 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange total energy = -189.80610366 Ry Harris-Foulkes estimate = -189.80610349 Ry est. exchange err (dexx) = 0.00011504 Ry - averaged Fock potential = 10.37689985 Ry + Fock energy (ACE) = -5.18953758 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1192.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.05E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1196.1 secs WARNING: integrated charge= 25.00000357, expected= 25.00000000 total energy = -189.80617268 Ry estimated scf accuracy < 0.00002037 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 1.6 total cpu time spent up to now is 1199.3 secs WARNING: integrated charge= 25.00000339, expected= 25.00000000 total energy = -189.80616390 Ry estimated scf accuracy < 0.00005075 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 1.8 total cpu time spent up to now is 1202.6 secs WARNING: integrated charge= 25.00000293, expected= 25.00000000 total energy = -189.80617492 Ry estimated scf accuracy < 0.00002600 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6444 magn= -1.0074 atom 2 (R=0.307) charge= 3.9598 magn= 0.1063 atom 3 (R=0.307) charge= 3.9597 magn= 0.1063 total cpu time spent up to now is 1205.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9561 -42.1643 -42.1642 -42.1215 -17.3608 -15.9216 -7.2872 -3.5148 -3.5147 -3.3630 -2.7776 -2.7774 0.9271 2.0186 2.0187 2.6641 2.6643 4.4819 4.7481 5.5832 6.7420 7.0003 8.2869 8.9973 10.1572 10.1575 10.5355 11.4836 12.3433 12.3436 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.9097 -42.1365 -42.1042 -42.0597 -17.1431 -15.7763 -7.1005 -4.1520 -3.8044 -3.4153 -3.0834 -2.7764 0.7175 1.9279 2.3321 2.3647 2.4179 4.8119 5.0543 5.9151 7.2887 7.4982 8.5305 9.7855 9.8352 10.7302 10.8965 11.3404 11.5032 12.3611 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8764 -42.1417 -42.1203 -41.9987 -16.5267 -15.3651 -6.6232 -5.5919 -4.9395 -3.7057 -3.2032 -3.0323 0.0972 2.0295 2.3031 2.3332 2.8298 5.6380 5.9301 6.7243 8.0548 8.1531 8.5756 8.8634 9.4301 11.0603 11.7546 12.0240 12.3340 12.4895 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9322 -42.2914 -42.2197 -42.0628 -15.7194 -14.8237 -7.2555 -6.2264 -5.8042 -4.2299 -3.1491 -3.0120 -0.3847 1.8344 2.5795 2.8187 3.0934 6.0820 7.1288 7.2229 7.6669 7.9374 8.6857 9.0778 10.4481 10.5516 11.1776 11.8981 12.6006 12.7341 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9964 -42.4373 -42.2877 -42.1395 -15.3052 -14.5531 -7.8364 -6.7674 -5.6093 -4.4430 -3.1965 -2.9506 -0.4323 1.8060 2.6756 2.9966 3.1394 5.3233 7.1729 7.7047 7.9663 9.0622 9.5207 9.6501 10.1699 10.5438 10.7449 10.7584 11.7317 11.7689 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.9097 -42.1365 -42.1043 -42.0597 -17.1432 -15.7763 -7.1005 -4.1521 -3.8045 -3.4152 -3.0833 -2.7765 0.7174 1.9279 2.3320 2.3646 2.4180 4.8119 5.0543 5.9151 7.2887 7.4982 8.5305 9.7853 9.8352 10.7302 10.8967 11.3402 11.5032 12.3610 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8608 -42.1230 -42.0581 -41.9917 -16.7333 -15.5084 -6.7518 -5.1246 -4.4204 -3.8984 -3.3958 -2.7328 0.3070 1.9421 2.0153 2.3972 2.8698 5.3939 5.6476 6.4966 7.8329 8.5240 8.9833 9.2762 9.8869 10.5486 10.9895 11.3044 12.0348 12.4576 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8702 -42.2086 -42.1046 -41.9903 -16.0085 -15.0227 -6.7049 -5.8617 -5.6482 -4.4451 -3.6727 -2.9344 -0.0981 1.9077 2.3183 2.5388 3.2368 6.3661 6.7445 7.3837 7.9277 8.6141 8.9586 9.0889 9.9153 10.6380 10.9098 11.7929 12.5283 12.8136 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9365 -42.3597 -42.2015 -42.0650 -15.3473 -14.5788 -7.5005 -6.5997 -5.6173 -4.6322 -3.9006 -3.1774 -0.1504 2.0767 2.5899 2.7120 3.2139 5.7698 7.9089 8.1199 8.4326 8.9148 9.3303 9.5201 9.6645 10.7579 10.8665 11.4667 12.0423 12.2704 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9365 -42.3597 -42.2015 -42.0650 -15.3473 -14.5788 -7.5006 -6.5997 -5.6173 -4.6322 -3.9006 -3.1774 -0.1505 2.0767 2.5899 2.7120 3.2139 5.7697 7.9089 8.1200 8.4326 8.9148 9.3303 9.5202 9.6645 10.7579 10.8665 11.4667 12.0423 12.2703 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8702 -42.2086 -42.1046 -41.9903 -16.0085 -15.0227 -6.7050 -5.8617 -5.6483 -4.4451 -3.6726 -2.9344 -0.0981 1.9077 2.3183 2.5388 3.2369 6.3662 6.7446 7.3837 7.9277 8.6141 8.9586 9.0888 9.9154 10.6381 10.9098 11.7927 12.5282 12.8135 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8608 -42.1230 -42.0581 -41.9917 -16.7333 -15.5084 -6.7518 -5.1246 -4.4204 -3.8984 -3.3958 -2.7328 0.3070 1.9420 2.0153 2.3972 2.8698 5.3939 5.6476 6.4967 7.8329 8.5240 8.9833 9.2761 9.8868 10.5485 10.9894 11.3043 12.0349 12.4577 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.9097 -42.1365 -42.1042 -42.0597 -17.1431 -15.7763 -7.1005 -4.1520 -3.8044 -3.4153 -3.0834 -2.7764 0.7175 1.9279 2.3320 2.3647 2.4179 4.8119 5.0543 5.9151 7.2887 7.4982 8.5305 9.7855 9.8352 10.7302 10.8965 11.3404 11.5032 12.3611 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8764 -42.1417 -42.1204 -41.9987 -16.5268 -15.3651 -6.6232 -5.5920 -4.9396 -3.7056 -3.2031 -3.0324 0.0971 2.0296 2.3031 2.3332 2.8298 5.6380 5.9300 6.7243 8.0548 8.1531 8.5755 8.8634 9.4301 11.0602 11.7545 12.0242 12.3339 12.4895 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8702 -42.2086 -42.1046 -41.9903 -16.0086 -15.0227 -6.7050 -5.8617 -5.6483 -4.4450 -3.6726 -2.9344 -0.0981 1.9077 2.3183 2.5388 3.2368 6.3661 6.7445 7.3837 7.9277 8.6141 8.9587 9.0889 9.9153 10.6381 10.9097 11.7928 12.5282 12.8135 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8896 -42.3010 -42.1368 -42.0008 -15.3921 -14.6055 -7.0149 -6.3609 -5.5350 -4.9565 -4.9228 -3.1189 0.0348 2.2774 2.4317 2.5078 3.3822 6.4694 7.6791 7.9118 8.4861 9.2592 9.5233 10.1412 10.5929 11.0338 11.4159 11.9168 11.9540 12.7863 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8720 -42.2824 -42.1257 -41.9857 -15.1167 -14.4218 -7.0389 -6.7469 -5.7112 -5.3077 -5.0337 -3.2943 0.2841 2.1530 2.4898 2.8616 3.5039 5.8773 7.4789 8.7435 9.5208 10.0434 10.5221 10.6370 10.8901 10.9946 11.3979 11.5741 11.6381 12.5171 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8896 -42.3010 -42.1369 -42.0008 -15.3920 -14.6054 -7.0150 -6.3610 -5.5350 -4.9566 -4.9228 -3.1188 0.0347 2.2774 2.4317 2.5079 3.3822 6.4694 7.6792 7.9119 8.4861 9.2593 9.5233 10.1411 10.5927 11.0339 11.4159 11.9167 11.9540 12.7862 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8702 -42.2086 -42.1046 -41.9903 -16.0085 -15.0227 -6.7050 -5.8617 -5.6483 -4.4451 -3.6726 -2.9344 -0.0981 1.9077 2.3183 2.5388 3.2369 6.3662 6.7446 7.3837 7.9277 8.6141 8.9585 9.0888 9.9154 10.6380 10.9098 11.7928 12.5282 12.8135 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8764 -42.1417 -42.1203 -41.9987 -16.5267 -15.3651 -6.6232 -5.5919 -4.9395 -3.7058 -3.2033 -3.0323 0.0972 2.0295 2.3031 2.3332 2.8298 5.6380 5.9301 6.7243 8.0548 8.1530 8.5757 8.8634 9.4301 11.0603 11.7546 12.0240 12.3340 12.4896 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8608 -42.1230 -42.0581 -41.9917 -16.7333 -15.5084 -6.7518 -5.1246 -4.4204 -3.8984 -3.3958 -2.7328 0.3070 1.9421 2.0153 2.3972 2.8698 5.3939 5.6476 6.4966 7.8329 8.5240 8.9833 9.2762 9.8868 10.5486 10.9895 11.3044 12.0348 12.4576 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9322 -42.2914 -42.2196 -42.0628 -15.7194 -14.8238 -7.2555 -6.2264 -5.8043 -4.2297 -3.1491 -3.0118 -0.3848 1.8344 2.5795 2.8187 3.0934 6.0820 7.1288 7.2229 7.6670 7.9375 8.6857 9.0777 10.4480 10.5516 11.1778 11.8980 12.6005 12.7340 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9365 -42.3597 -42.2014 -42.0650 -15.3474 -14.5788 -7.5006 -6.5997 -5.6173 -4.6321 -3.9005 -3.1774 -0.1505 2.0766 2.5899 2.7121 3.2139 5.7697 7.9089 8.1200 8.4328 8.9149 9.3304 9.5201 9.6644 10.7578 10.8664 11.4666 12.0422 12.2703 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8720 -42.2824 -42.1257 -41.9857 -15.1168 -14.4218 -7.0389 -6.7469 -5.7112 -5.3076 -5.0337 -3.2944 0.2841 2.1529 2.4898 2.8616 3.5039 5.8773 7.4789 8.7435 9.5207 10.0434 10.5220 10.6371 10.8903 10.9945 11.3979 11.5740 11.6380 12.5171 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8720 -42.2824 -42.1257 -41.9857 -15.1167 -14.4218 -7.0389 -6.7469 -5.7112 -5.3077 -5.0337 -3.2943 0.2841 2.1530 2.4898 2.8616 3.5039 5.8773 7.4788 8.7436 9.5208 10.0434 10.5221 10.6370 10.8900 10.9946 11.3979 11.5741 11.6381 12.5172 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9365 -42.3597 -42.2015 -42.0650 -15.3473 -14.5787 -7.5006 -6.5997 -5.6173 -4.6322 -3.9006 -3.1774 -0.1505 2.0767 2.5900 2.7120 3.2139 5.7698 7.9090 8.1200 8.4326 8.9148 9.3303 9.5202 9.6644 10.7580 10.8665 11.4667 12.0423 12.2704 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9322 -42.2914 -42.2197 -42.0628 -15.7194 -14.8237 -7.2555 -6.2264 -5.8042 -4.2299 -3.1491 -3.0120 -0.3848 1.8344 2.5796 2.8187 3.0934 6.0821 7.1289 7.2229 7.6669 7.9374 8.6857 9.0778 10.4481 10.5517 11.1775 11.8981 12.6006 12.7342 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8702 -42.2086 -42.1046 -41.9903 -16.0085 -15.0227 -6.7049 -5.8617 -5.6482 -4.4452 -3.6727 -2.9344 -0.0981 1.9077 2.3183 2.5388 3.2368 6.3662 6.7445 7.3837 7.9277 8.6141 8.9586 9.0888 9.9153 10.6380 10.9098 11.7929 12.5283 12.8136 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8702 -42.2086 -42.1046 -41.9903 -16.0085 -15.0227 -6.7050 -5.8617 -5.6483 -4.4451 -3.6726 -2.9344 -0.0981 1.9077 2.3183 2.5388 3.2369 6.3661 6.7445 7.3837 7.9277 8.6141 8.9587 9.0889 9.9153 10.6381 10.9097 11.7927 12.5282 12.8135 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9964 -42.4373 -42.2877 -42.1395 -15.3052 -14.5531 -7.8364 -6.7674 -5.6093 -4.4428 -3.1965 -2.9505 -0.4324 1.8060 2.6756 2.9967 3.1394 5.3233 7.1730 7.7048 7.9663 9.0621 9.5206 9.6500 10.1698 10.5437 10.7452 10.7583 11.7316 11.7688 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9365 -42.3597 -42.2014 -42.0650 -15.3474 -14.5788 -7.5006 -6.5997 -5.6173 -4.6321 -3.9005 -3.1774 -0.1505 2.0767 2.5899 2.7120 3.2139 5.7697 7.9089 8.1200 8.4327 8.9149 9.3304 9.5201 9.6645 10.7578 10.8664 11.4666 12.0422 12.2702 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8896 -42.3010 -42.1368 -42.0008 -15.3921 -14.6055 -7.0150 -6.3609 -5.5350 -4.9566 -4.9228 -3.1189 0.0348 2.2774 2.4317 2.5078 3.3822 6.4694 7.6791 7.9118 8.4861 9.2592 9.5233 10.1411 10.5929 11.0338 11.4159 11.9167 11.9540 12.7863 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9365 -42.3597 -42.2015 -42.0650 -15.3473 -14.5788 -7.5005 -6.5997 -5.6173 -4.6323 -3.9006 -3.1774 -0.1505 2.0767 2.5899 2.7120 3.2139 5.7698 7.9090 8.1200 8.4326 8.9148 9.3303 9.5202 9.6644 10.7580 10.8665 11.4667 12.0424 12.2704 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9964 -42.4372 -42.2877 -42.1395 -15.3052 -14.5530 -7.8364 -6.7674 -5.6093 -4.4430 -3.1965 -2.9507 -0.4323 1.8060 2.6757 2.9966 3.1394 5.3233 7.1728 7.7047 7.9664 9.0622 9.5207 9.6501 10.1699 10.5438 10.7449 10.7585 11.7317 11.7689 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.2889 -43.7151 -43.5377 -43.5377 -17.3008 -15.7704 -7.7589 -4.1677 -4.1675 -3.3802 -3.1856 -3.1855 -2.1954 1.8112 1.8113 2.1019 2.1020 4.3720 4.7302 5.4808 6.2976 6.9956 8.1638 8.8462 10.1015 10.1018 10.5350 11.0628 12.3549 12.3553 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.2978 -43.6670 -43.6130 -43.5829 -17.0477 -15.6073 -7.4750 -4.8148 -4.1077 -3.9773 -3.4453 -2.8047 -2.1964 1.3339 1.5073 1.6816 2.0700 4.7032 5.0407 5.8298 7.0596 7.2904 8.4267 9.6283 9.7099 10.7455 10.8492 11.0540 11.3254 12.2633 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2950 -43.7912 -43.6523 -43.5038 -16.3910 -15.1793 -6.9456 -5.9709 -5.0228 -3.9905 -3.7677 -2.9896 -2.4451 0.4483 0.8823 1.7499 2.4753 5.5384 5.9217 6.6575 7.8014 8.0663 8.1187 8.7464 9.2471 11.0486 11.6084 11.8312 12.3374 12.3611 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3382 -43.8912 -43.6659 -43.6606 -15.5561 -14.6272 -7.5376 -6.2249 -6.0238 -4.4978 -3.2623 -3.1594 -2.7689 0.0882 0.3980 2.2581 2.6750 5.7594 7.0807 7.1167 7.5454 7.7135 8.4227 9.0374 10.3014 10.5259 10.9625 11.7773 12.5927 12.6610 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3580 -43.8882 -43.7981 -43.6648 -15.1401 -14.3659 -8.0189 -6.7332 -5.9247 -4.7139 -3.4139 -2.8647 -2.8204 0.1967 0.3246 2.4478 2.7067 4.9716 7.0393 7.3557 7.8968 8.9197 9.5083 9.5611 10.1236 10.5068 10.5159 10.6619 11.6606 11.7330 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2978 -43.6670 -43.6130 -43.5829 -17.0477 -15.6073 -7.4750 -4.8149 -4.1076 -3.9774 -3.4452 -2.8047 -2.1964 1.3338 1.5074 1.6817 2.0700 4.7032 5.0407 5.8298 7.0596 7.2904 8.4267 9.6282 9.7100 10.7454 10.8494 11.0540 11.3253 12.2632 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2736 -43.7799 -43.6138 -43.4437 -16.6099 -15.3282 -7.0277 -5.6308 -4.5268 -4.1420 -4.0302 -2.6851 -2.3281 0.7577 0.9492 1.3867 2.4845 5.3000 5.6375 6.4329 7.8410 7.9066 8.8964 9.1459 9.8165 10.2328 10.9848 11.2847 11.8612 12.3074 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2924 -43.8521 -43.6914 -43.4723 -15.8533 -14.8267 -7.0775 -6.0264 -5.6727 -4.6588 -3.9092 -2.9353 -2.6834 0.2369 0.5502 1.7698 2.7066 6.2426 6.7368 7.1166 7.6709 8.6211 8.6258 9.0303 9.7791 10.4121 10.8805 11.6624 12.5706 12.7112 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3477 -43.8884 -43.7323 -43.6831 -15.1725 -14.3723 -7.6735 -6.5899 -5.9211 -4.8110 -4.0097 -3.3208 -2.5499 0.0420 0.5747 2.1867 2.6286 5.3485 7.8858 7.9805 8.3594 8.6153 9.1751 9.4864 9.5008 10.6747 10.8658 11.4105 12.0211 12.1917 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3477 -43.8884 -43.7323 -43.6831 -15.1724 -14.3723 -7.6736 -6.5899 -5.9210 -4.8110 -4.0096 -3.3208 -2.5500 0.0420 0.5747 2.1867 2.6286 5.3484 7.8858 7.9805 8.3594 8.6154 9.1752 9.4864 9.5009 10.6747 10.8658 11.4105 12.0211 12.1917 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2924 -43.8521 -43.6915 -43.4723 -15.8533 -14.8267 -7.0775 -6.0264 -5.6727 -4.6588 -3.9092 -2.9353 -2.6834 0.2369 0.5502 1.7697 2.7067 6.2426 6.7368 7.1166 7.6709 8.6210 8.6257 9.0303 9.7791 10.4122 10.8805 11.6622 12.5705 12.7111 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2736 -43.7799 -43.6138 -43.4437 -16.6099 -15.3282 -7.0277 -5.6308 -4.5268 -4.1421 -4.0302 -2.6851 -2.3281 0.7578 0.9492 1.3866 2.4846 5.3001 5.6376 6.4329 7.8410 7.9066 8.8965 9.1459 9.8164 10.2327 10.9847 11.2847 11.8612 12.3074 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.2978 -43.6670 -43.6130 -43.5828 -17.0477 -15.6073 -7.4750 -4.8148 -4.1077 -3.9773 -3.4453 -2.8047 -2.1964 1.3339 1.5074 1.6816 2.0700 4.7032 5.0407 5.8298 7.0595 7.2904 8.4267 9.6283 9.7099 10.7455 10.8491 11.0540 11.3254 12.2633 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2950 -43.7913 -43.6523 -43.5038 -16.3910 -15.1793 -6.9456 -5.9709 -5.0229 -3.9904 -3.7676 -2.9896 -2.4451 0.4483 0.8823 1.7499 2.4753 5.5383 5.9216 6.6575 7.8014 8.0663 8.1186 8.7465 9.2471 11.0486 11.6083 11.8314 12.3373 12.3610 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2924 -43.8521 -43.6914 -43.4723 -15.8534 -14.8268 -7.0775 -6.0264 -5.6727 -4.6587 -3.9092 -2.9353 -2.6834 0.2368 0.5502 1.7698 2.7066 6.2426 6.7367 7.1166 7.6709 8.6211 8.6259 9.0304 9.7791 10.4122 10.8805 11.6623 12.5705 12.7111 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3211 -43.8878 -43.7628 -43.5470 -15.2138 -14.3914 -7.2268 -6.3846 -5.7104 -5.1143 -5.0416 -3.2017 -2.5470 0.0791 0.6415 1.8666 2.7523 5.9554 7.4492 7.9069 8.3635 9.1848 9.5473 10.1383 10.4379 10.9337 11.4038 11.7849 11.9066 12.7749 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.2993 -43.8761 -43.7736 -43.4954 -14.9395 -14.2049 -7.1609 -6.7942 -5.9944 -5.4487 -5.0056 -3.4821 -2.1944 -0.1528 0.8755 1.9025 2.8875 5.3693 7.2077 8.7441 9.4366 10.0443 10.4355 10.6500 10.7255 10.9701 11.3627 11.5347 11.5979 12.4686 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3211 -43.8879 -43.7629 -43.5470 -15.2137 -14.3913 -7.2269 -6.3847 -5.7104 -5.1142 -5.0417 -3.2017 -2.5471 0.0791 0.6416 1.8665 2.7523 5.9553 7.4493 7.9069 8.3636 9.1849 9.5473 10.1382 10.4376 10.9338 11.4038 11.7848 11.9066 12.7748 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2924 -43.8521 -43.6915 -43.4723 -15.8533 -14.8267 -7.0775 -6.0264 -5.6727 -4.6588 -3.9092 -2.9353 -2.6834 0.2369 0.5502 1.7697 2.7067 6.2426 6.7368 7.1166 7.6709 8.6210 8.6257 9.0303 9.7791 10.4121 10.8805 11.6623 12.5705 12.7111 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2950 -43.7912 -43.6523 -43.5038 -16.3910 -15.1793 -6.9456 -5.9709 -5.0228 -3.9906 -3.7677 -2.9896 -2.4451 0.4484 0.8823 1.7499 2.4753 5.5384 5.9217 6.6575 7.8014 8.0663 8.1187 8.7464 9.2471 11.0486 11.6084 11.8312 12.3374 12.3611 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2736 -43.7799 -43.6138 -43.4437 -16.6099 -15.3282 -7.0277 -5.6308 -4.5268 -4.1420 -4.0302 -2.6851 -2.3281 0.7577 0.9492 1.3867 2.4845 5.3000 5.6375 6.4329 7.8410 7.9066 8.8964 9.1459 9.8164 10.2328 10.9848 11.2847 11.8612 12.3074 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3382 -43.8912 -43.6660 -43.6606 -15.5562 -14.6272 -7.5377 -6.2249 -6.0238 -4.4977 -3.2623 -3.1592 -2.7690 0.0882 0.3980 2.2581 2.6750 5.7594 7.0807 7.1167 7.5454 7.7136 8.4226 9.0374 10.3013 10.5259 10.9627 11.7772 12.5926 12.6609 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3477 -43.8884 -43.7323 -43.6831 -15.1725 -14.3723 -7.6736 -6.5898 -5.9211 -4.8109 -4.0096 -3.3208 -2.5500 0.0420 0.5747 2.1867 2.6286 5.3484 7.8857 7.9806 8.3596 8.6154 9.1752 9.4863 9.5008 10.6747 10.8657 11.4104 12.0210 12.1916 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.2993 -43.8761 -43.7736 -43.4953 -14.9395 -14.2050 -7.1609 -6.7942 -5.9944 -5.4487 -5.0056 -3.4822 -2.1945 -0.1528 0.8755 1.9025 2.8875 5.3693 7.2077 8.7441 9.4366 10.0443 10.4354 10.6502 10.7257 10.9700 11.3627 11.5346 11.5979 12.4685 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.2993 -43.8761 -43.7736 -43.4954 -14.9395 -14.2049 -7.1609 -6.7942 -5.9944 -5.4488 -5.0056 -3.4821 -2.1944 -0.1528 0.8755 1.9025 2.8875 5.3693 7.2076 8.7441 9.4366 10.0443 10.4355 10.6500 10.7255 10.9701 11.3627 11.5347 11.5979 12.4686 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3477 -43.8884 -43.7323 -43.6832 -15.1724 -14.3722 -7.6736 -6.5899 -5.9210 -4.8110 -4.0097 -3.3208 -2.5500 0.0420 0.5747 2.1867 2.6286 5.3485 7.8858 7.9805 8.3593 8.6153 9.1751 9.4864 9.5009 10.6748 10.8658 11.4105 12.0211 12.1917 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3382 -43.8912 -43.6659 -43.6606 -15.5561 -14.6271 -7.5376 -6.2249 -6.0238 -4.4979 -3.2623 -3.1594 -2.7689 0.0882 0.3980 2.2581 2.6750 5.7594 7.0807 7.1167 7.5453 7.7135 8.4227 9.0375 10.3014 10.5260 10.9624 11.7773 12.5927 12.6611 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2924 -43.8521 -43.6914 -43.4723 -15.8533 -14.8267 -7.0775 -6.0264 -5.6727 -4.6588 -3.9092 -2.9353 -2.6834 0.2369 0.5502 1.7698 2.7066 6.2426 6.7368 7.1167 7.6709 8.6211 8.6258 9.0303 9.7791 10.4121 10.8805 11.6624 12.5706 12.7112 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2924 -43.8521 -43.6914 -43.4723 -15.8534 -14.8268 -7.0775 -6.0264 -5.6727 -4.6587 -3.9092 -2.9353 -2.6835 0.2368 0.5502 1.7698 2.7067 6.2426 6.7368 7.1166 7.6709 8.6211 8.6259 9.0303 9.7791 10.4122 10.8805 11.6622 12.5705 12.7111 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3580 -43.8882 -43.7981 -43.6648 -15.1401 -14.3660 -8.0189 -6.7331 -5.9247 -4.7138 -3.4140 -2.8646 -2.8205 0.1967 0.3246 2.4478 2.7068 4.9716 7.0395 7.3559 7.8967 8.9196 9.5082 9.5610 10.1235 10.5070 10.5158 10.6618 11.6605 11.7330 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3477 -43.8884 -43.7323 -43.6831 -15.1725 -14.3723 -7.6736 -6.5898 -5.9211 -4.8109 -4.0096 -3.3208 -2.5500 0.0420 0.5747 2.1867 2.6287 5.3484 7.8857 7.9806 8.3595 8.6154 9.1752 9.4863 9.5008 10.6746 10.8657 11.4104 12.0210 12.1916 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3211 -43.8878 -43.7628 -43.5470 -15.2138 -14.3914 -7.2268 -6.3846 -5.7104 -5.1142 -5.0416 -3.2017 -2.5471 0.0791 0.6416 1.8666 2.7523 5.9554 7.4492 7.9069 8.3635 9.1848 9.5473 10.1383 10.4378 10.9337 11.4038 11.7849 11.9066 12.7749 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3477 -43.8884 -43.7323 -43.6831 -15.1724 -14.3723 -7.6735 -6.5899 -5.9210 -4.8110 -4.0097 -3.3208 -2.5499 0.0420 0.5747 2.1867 2.6286 5.3485 7.8858 7.9805 8.3594 8.6153 9.1751 9.4864 9.5008 10.6748 10.8658 11.4105 12.0212 12.1917 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3580 -43.8882 -43.7981 -43.6648 -15.1400 -14.3659 -8.0189 -6.7332 -5.9246 -4.7140 -3.4139 -2.8647 -2.8204 0.1967 0.3246 2.4478 2.7067 4.9716 7.0393 7.3557 7.8968 8.9197 9.5083 9.5611 10.1236 10.5067 10.5160 10.6620 11.6606 11.7331 the Fermi energy is -1.1098 ev WARNING: integrated charge= 25.00000272, expected= 25.00000000 ! total energy = -189.80617792 Ry estimated scf accuracy < 0.00000022 Ry smearing contrib. (-TS) = 0.00000004 Ry internal energy E=F+TS = -189.80617796 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange total energy = -189.80622465 Ry Harris-Foulkes estimate = -189.80622462 Ry est. exchange err (dexx) = 0.00004672 Ry - averaged Fock potential = 10.38039612 Ry + Fock energy (ACE) = -5.19090527 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1470.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1474.4 secs total energy = -189.80625358 Ry estimated scf accuracy < 0.00000919 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.57 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.6 total cpu time spent up to now is 1477.6 secs total energy = -189.80624983 Ry estimated scf accuracy < 0.00002148 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1480.9 secs total energy = -189.80625434 Ry estimated scf accuracy < 0.00001174 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6446 magn= -1.0155 atom 2 (R=0.307) charge= 3.9601 magn= 0.1094 atom 3 (R=0.307) charge= 3.9600 magn= 0.1094 total cpu time spent up to now is 1483.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9419 -42.1563 -42.1562 -42.0936 -17.3642 -15.9251 -7.2890 -3.5156 -3.5155 -3.3668 -2.7705 -2.7703 0.9405 2.0257 2.0258 2.6636 2.6638 4.4826 4.7480 5.5836 6.7397 7.0002 8.2876 8.9972 10.1563 10.1566 10.5352 11.4851 12.3434 12.3437 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.8955 -42.1285 -42.0965 -42.0317 -17.1466 -15.7800 -7.1020 -4.1543 -3.8035 -3.4164 -3.0774 -2.7774 0.7293 1.9385 2.3401 2.3668 2.4185 4.8127 5.0542 5.9157 7.2886 7.4960 8.5310 9.7847 9.8354 10.7297 10.8953 11.3402 11.5053 12.3606 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8627 -42.1340 -42.1132 -41.9714 -16.5302 -15.3686 -6.6247 -5.5942 -4.9389 -3.7010 -3.2054 -3.0348 0.1039 2.0326 2.3144 2.3418 2.8393 5.6385 5.9300 6.7245 8.0545 8.1531 8.5750 8.8643 9.4309 11.0603 11.7550 12.0227 12.3330 12.4889 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9177 -42.2832 -42.2113 -42.0342 -15.7238 -14.8280 -7.2580 -6.2276 -5.8065 -4.2253 -3.1493 -3.0159 -0.3796 1.8394 2.5925 2.8313 3.1045 6.0824 7.1284 7.2226 7.6682 7.9377 8.6872 9.0785 10.4484 10.5517 11.1759 11.8972 12.6004 12.7341 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9817 -42.4286 -42.2791 -42.1108 -15.3096 -14.5573 -7.8393 -6.7693 -5.6113 -4.4382 -3.1956 -2.9551 -0.4283 1.8114 2.6909 3.0089 3.1509 5.3233 7.1736 7.7055 7.9674 9.0625 9.5205 9.6503 10.1699 10.5440 10.7429 10.7584 11.7315 11.7684 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8956 -42.1285 -42.0965 -42.0317 -17.1466 -15.7800 -7.1020 -4.1544 -3.8035 -3.4163 -3.0773 -2.7775 0.7293 1.9385 2.3401 2.3667 2.4186 4.8127 5.0542 5.9157 7.2886 7.4960 8.5310 9.7846 9.8354 10.7297 10.8954 11.3401 11.5053 12.3605 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8472 -42.1155 -42.0513 -41.9644 -16.7365 -15.5117 -6.7532 -5.1268 -4.4195 -3.8947 -3.3980 -2.7350 0.3154 1.9537 2.0174 2.4038 2.8797 5.3946 5.6475 6.4971 7.8327 8.5223 8.9834 9.2754 9.8868 10.5504 10.9890 11.3045 12.0348 12.4569 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8565 -42.2009 -42.0975 -41.9627 -16.0122 -15.0264 -6.7067 -5.8641 -5.6485 -4.4419 -3.6754 -2.9358 -0.0927 1.9112 2.3300 2.5506 3.2490 6.3663 6.7444 7.3839 7.9278 8.6134 8.9585 9.0893 9.9152 10.6379 10.9099 11.7924 12.5272 12.8128 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9219 -42.3512 -42.1932 -42.0364 -15.3518 -14.5831 -7.5034 -6.6010 -5.6194 -4.6298 -3.9043 -3.1765 -0.1462 2.0826 2.6039 2.7246 3.2271 5.7700 7.9090 8.1192 8.4330 8.9153 9.3296 9.5205 9.6646 10.7577 10.8663 11.4667 12.0424 12.2701 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9219 -42.3512 -42.1932 -42.0364 -15.3518 -14.5831 -7.5034 -6.6010 -5.6194 -4.6298 -3.9043 -3.1765 -0.1462 2.0826 2.6040 2.7246 3.2272 5.7700 7.9090 8.1193 8.4330 8.9153 9.3296 9.5205 9.6646 10.7577 10.8663 11.4666 12.0424 12.2701 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8565 -42.2009 -42.0975 -41.9628 -16.0122 -15.0263 -6.7068 -5.8641 -5.6486 -4.4418 -3.6753 -2.9357 -0.0927 1.9112 2.3299 2.5507 3.2490 6.3663 6.7445 7.3839 7.9278 8.6134 8.9584 9.0892 9.9152 10.6379 10.9099 11.7922 12.5271 12.8128 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8472 -42.1155 -42.0513 -41.9644 -16.7365 -15.5117 -6.7532 -5.1268 -4.4195 -3.8947 -3.3981 -2.7350 0.3154 1.9536 2.0174 2.4039 2.8798 5.3946 5.6475 6.4971 7.8328 8.5222 8.9834 9.2753 9.8867 10.5503 10.9889 11.3045 12.0348 12.4569 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8955 -42.1285 -42.0965 -42.0317 -17.1466 -15.7800 -7.1020 -4.1543 -3.8035 -3.4164 -3.0774 -2.7774 0.7293 1.9385 2.3401 2.3668 2.4185 4.8127 5.0542 5.9157 7.2886 7.4960 8.5310 9.7848 9.8354 10.7297 10.8952 11.3402 11.5053 12.3606 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8627 -42.1339 -42.1133 -41.9715 -16.5302 -15.3686 -6.6247 -5.5942 -4.9390 -3.7009 -3.2053 -3.0348 0.1038 2.0326 2.3144 2.3418 2.8393 5.6385 5.9300 6.7245 8.0545 8.1532 8.5749 8.8644 9.4309 11.0602 11.7549 12.0229 12.3329 12.4889 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8565 -42.2010 -42.0975 -41.9628 -16.0123 -15.0264 -6.7068 -5.8641 -5.6486 -4.4418 -3.6753 -2.9358 -0.0927 1.9112 2.3300 2.5506 3.2490 6.3662 6.7444 7.3838 7.9278 8.6134 8.9586 9.0893 9.9152 10.6380 10.9099 11.7923 12.5271 12.8128 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8757 -42.2929 -42.1294 -41.9732 -15.3961 -14.6093 -7.0176 -6.3614 -5.5373 -4.9558 -4.9250 -3.1185 0.0397 2.2859 2.4434 2.5177 3.3962 6.4699 7.6780 7.9117 8.4861 9.2593 9.5223 10.1408 10.5923 11.0336 11.4158 11.9163 11.9543 12.7858 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8582 -42.2744 -42.1187 -41.9580 -15.1208 -14.4256 -7.0415 -6.7468 -5.7132 -5.3102 -5.0353 -3.2921 0.2875 2.1703 2.5016 2.8646 3.5182 5.8770 7.4785 8.7433 9.5199 10.0434 10.5221 10.6360 10.8899 10.9946 11.3979 11.5738 11.6385 12.5168 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8757 -42.2929 -42.1294 -41.9733 -15.3961 -14.6093 -7.0177 -6.3615 -5.5372 -4.9559 -4.9250 -3.1185 0.0396 2.2859 2.4434 2.5179 3.3962 6.4698 7.6780 7.9118 8.4861 9.2593 9.5223 10.1406 10.5921 11.0337 11.4158 11.9162 11.9543 12.7857 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8565 -42.2009 -42.0975 -41.9628 -16.0122 -15.0263 -6.7068 -5.8641 -5.6486 -4.4419 -3.6754 -2.9357 -0.0927 1.9112 2.3299 2.5507 3.2490 6.3663 6.7445 7.3839 7.9278 8.6134 8.9584 9.0892 9.9152 10.6379 10.9099 11.7923 12.5271 12.8128 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8627 -42.1340 -42.1132 -41.9714 -16.5301 -15.3686 -6.6247 -5.5942 -4.9389 -3.7010 -3.2054 -3.0348 0.1039 2.0326 2.3144 2.3418 2.8393 5.6385 5.9300 6.7245 8.0545 8.1531 8.5750 8.8643 9.4309 11.0603 11.7550 12.0227 12.3330 12.4889 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8472 -42.1155 -42.0513 -41.9644 -16.7365 -15.5117 -6.7532 -5.1268 -4.4195 -3.8947 -3.3980 -2.7350 0.3153 1.9537 2.0174 2.4038 2.8797 5.3946 5.6475 6.4971 7.8327 8.5223 8.9834 9.2754 9.8868 10.5503 10.9890 11.3045 12.0348 12.4569 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9177 -42.2832 -42.2113 -42.0342 -15.7238 -14.8280 -7.2580 -6.2276 -5.8066 -4.2252 -3.1493 -3.0158 -0.3797 1.8394 2.5925 2.8313 3.1045 6.0823 7.1284 7.2226 7.6683 7.9377 8.6872 9.0784 10.4483 10.5516 11.1761 11.8971 12.6003 12.7339 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9219 -42.3512 -42.1932 -42.0364 -15.3519 -14.5831 -7.5034 -6.6010 -5.6194 -4.6297 -3.9042 -3.1765 -0.1462 2.0825 2.6039 2.7246 3.2272 5.7700 7.9089 8.1192 8.4331 8.9153 9.3297 9.5204 9.6646 10.7576 10.8662 11.4666 12.0423 12.2700 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8582 -42.2744 -42.1187 -41.9580 -15.1209 -14.4257 -7.0415 -6.7468 -5.7132 -5.3102 -5.0352 -3.2921 0.2875 2.1703 2.5016 2.8646 3.5182 5.8770 7.4786 8.7433 9.5199 10.0434 10.5220 10.6361 10.8901 10.9945 11.3979 11.5738 11.6385 12.5168 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8582 -42.2744 -42.1188 -41.9580 -15.1208 -14.4256 -7.0415 -6.7468 -5.7132 -5.3102 -5.0353 -3.2921 0.2874 2.1703 2.5016 2.8646 3.5182 5.8770 7.4785 8.7434 9.5199 10.0434 10.5221 10.6360 10.8898 10.9946 11.3979 11.5739 11.6385 12.5168 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9219 -42.3512 -42.1932 -42.0364 -15.3518 -14.5831 -7.5034 -6.6010 -5.6193 -4.6299 -3.9043 -3.1765 -0.1462 2.0825 2.6040 2.7246 3.2272 5.7700 7.9090 8.1192 8.4329 8.9152 9.3296 9.5205 9.6646 10.7577 10.8663 11.4667 12.0424 12.2701 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9177 -42.2832 -42.2113 -42.0342 -15.7238 -14.8280 -7.2580 -6.2276 -5.8065 -4.2254 -3.1493 -3.0160 -0.3796 1.8394 2.5925 2.8313 3.1045 6.0824 7.1284 7.2226 7.6682 7.9377 8.6872 9.0785 10.4484 10.5517 11.1758 11.8973 12.6004 12.7341 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8565 -42.2009 -42.0975 -41.9627 -16.0122 -15.0264 -6.7067 -5.8641 -5.6486 -4.4419 -3.6754 -2.9357 -0.0927 1.9112 2.3300 2.5506 3.2490 6.3663 6.7445 7.3839 7.9278 8.6134 8.9584 9.0893 9.9152 10.6379 10.9100 11.7924 12.5272 12.8128 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8565 -42.2009 -42.0975 -41.9628 -16.0123 -15.0264 -6.7068 -5.8641 -5.6486 -4.4418 -3.6753 -2.9357 -0.0927 1.9112 2.3300 2.5506 3.2490 6.3662 6.7444 7.3838 7.9278 8.6134 8.9586 9.0893 9.9152 10.6380 10.9099 11.7922 12.5271 12.8128 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9817 -42.4286 -42.2791 -42.1108 -15.3096 -14.5574 -7.8393 -6.7692 -5.6113 -4.4380 -3.1956 -2.9550 -0.4283 1.8114 2.6908 3.0090 3.1510 5.3233 7.1738 7.7056 7.9673 9.0624 9.5204 9.6502 10.1698 10.5439 10.7431 10.7584 11.7314 11.7683 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9219 -42.3512 -42.1932 -42.0364 -15.3519 -14.5831 -7.5034 -6.6010 -5.6194 -4.6297 -3.9042 -3.1765 -0.1462 2.0825 2.6039 2.7246 3.2272 5.7700 7.9089 8.1193 8.4331 8.9154 9.3297 9.5204 9.6646 10.7576 10.8662 11.4665 12.0423 12.2700 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8757 -42.2929 -42.1294 -41.9732 -15.3961 -14.6093 -7.0176 -6.3614 -5.5373 -4.9558 -4.9250 -3.1185 0.0397 2.2859 2.4434 2.5177 3.3963 6.4699 7.6780 7.9117 8.4861 9.2593 9.5223 10.1407 10.5922 11.0337 11.4158 11.9163 11.9543 12.7858 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9219 -42.3512 -42.1932 -42.0364 -15.3518 -14.5831 -7.5034 -6.6010 -5.6193 -4.6299 -3.9044 -3.1765 -0.1462 2.0825 2.6039 2.7246 3.2272 5.7701 7.9090 8.1192 8.4329 8.9152 9.3295 9.5205 9.6646 10.7577 10.8663 11.4667 12.0425 12.2702 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9817 -42.4286 -42.2792 -42.1108 -15.3096 -14.5573 -7.8393 -6.7693 -5.6113 -4.4382 -3.1956 -2.9552 -0.4283 1.8114 2.6909 3.0089 3.1509 5.3233 7.1736 7.7055 7.9674 9.0625 9.5205 9.6503 10.1699 10.5440 10.7428 10.7585 11.7315 11.7684 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.2988 -43.7510 -43.5398 -43.5398 -17.2933 -15.7627 -7.7660 -4.1573 -4.1572 -3.3725 -3.1874 -3.1872 -2.2738 1.8133 1.8133 2.1165 2.1166 4.3710 4.7312 5.4812 6.3052 6.9965 8.1610 8.8499 10.1052 10.1055 10.5361 11.0556 12.3594 12.3597 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.3003 -43.6696 -43.6252 -43.5804 -17.0430 -15.6018 -7.4781 -4.8083 -4.1048 -3.9758 -3.4458 -2.8006 -2.2232 1.3396 1.5083 1.6886 2.0720 4.7028 5.0413 5.8296 7.0627 7.2910 8.4263 9.6302 9.7124 10.7464 10.8517 11.0519 11.3280 12.2654 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2963 -43.7967 -43.6509 -43.5076 -16.3865 -15.1740 -6.9454 -5.9698 -5.0200 -3.9901 -3.7672 -2.9856 -2.4508 0.4415 0.8846 1.7514 2.4770 5.5384 5.9222 6.6576 7.8039 8.0671 8.1192 8.7487 9.2479 11.0497 11.6093 11.8326 12.3388 12.3627 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3406 -43.8939 -43.6768 -43.6586 -15.5511 -14.6215 -7.5347 -6.2215 -6.0231 -4.4974 -3.2592 -3.1547 -2.7802 0.0737 0.4027 2.2581 2.6756 5.7603 7.0817 7.1180 7.5470 7.7152 8.4235 9.0383 10.3021 10.5268 10.9640 11.7785 12.5934 12.6615 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3674 -43.8892 -43.8299 -43.6688 -15.1334 -14.3587 -8.0122 -6.7270 -5.9270 -4.7138 -3.4099 -2.8610 -2.8582 0.1680 0.3423 2.4461 2.7062 4.9741 7.0424 7.3543 7.8987 8.9205 9.5092 9.5616 10.1244 10.5112 10.5167 10.6626 11.6621 11.7339 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3003 -43.6697 -43.6252 -43.5804 -17.0430 -15.6018 -7.4781 -4.8083 -4.1047 -3.9758 -3.4457 -2.8006 -2.2233 1.3395 1.5083 1.6887 2.0720 4.7028 5.0413 5.8296 7.0627 7.2910 8.4263 9.6301 9.7124 10.7463 10.8519 11.0519 11.3279 12.2653 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2743 -43.7873 -43.6121 -43.4438 -16.6058 -15.3232 -7.0258 -5.6289 -4.5248 -4.1410 -4.0363 -2.6805 -2.3310 0.7516 0.9548 1.3865 2.4871 5.3004 5.6381 6.4332 7.8416 7.9078 8.8971 9.1476 9.8189 10.2341 10.9864 11.2864 11.8610 12.3098 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2934 -43.8570 -43.6926 -43.4725 -15.8490 -14.8218 -7.0774 -6.0249 -5.6695 -4.6571 -3.9047 -2.9320 -2.6926 0.2280 0.5565 1.7709 2.7069 6.2426 6.7374 7.1170 7.6716 8.6226 8.6276 9.0321 9.7801 10.4124 10.8818 11.6636 12.5726 12.7121 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3504 -43.8873 -43.7352 -43.6942 -15.1674 -14.3667 -7.6696 -6.5858 -5.9221 -4.8090 -4.0092 -3.3191 -2.5613 0.0291 0.5857 2.1871 2.6270 5.3489 7.8870 7.9817 8.3618 8.6158 9.1760 9.4872 9.5010 10.6755 10.8665 11.4109 12.0218 12.1923 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3504 -43.8874 -43.7352 -43.6942 -15.1674 -14.3667 -7.6697 -6.5858 -5.9221 -4.8090 -4.0091 -3.3190 -2.5613 0.0292 0.5857 2.1871 2.6271 5.3488 7.8870 7.9817 8.3618 8.6158 9.1761 9.4872 9.5010 10.6755 10.8665 11.4109 12.0217 12.1923 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2934 -43.8571 -43.6926 -43.4725 -15.8490 -14.8217 -7.0775 -6.0249 -5.6696 -4.6571 -3.9047 -2.9320 -2.6926 0.2280 0.5566 1.7709 2.7070 6.2427 6.7375 7.1170 7.6716 8.6225 8.6275 9.0320 9.7802 10.4125 10.8818 11.6634 12.5724 12.7120 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2743 -43.7873 -43.6121 -43.4438 -16.6057 -15.3232 -7.0258 -5.6289 -4.5248 -4.1411 -4.0363 -2.6805 -2.3309 0.7516 0.9548 1.3864 2.4872 5.3004 5.6381 6.4333 7.8416 7.9078 8.8971 9.1476 9.8188 10.2340 10.9863 11.2864 11.8611 12.3098 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3003 -43.6696 -43.6252 -43.5804 -17.0430 -15.6018 -7.4781 -4.8083 -4.1048 -3.9758 -3.4458 -2.8005 -2.2232 1.3397 1.5084 1.6886 2.0720 4.7028 5.0413 5.8296 7.0627 7.2910 8.4263 9.6302 9.7124 10.7464 10.8517 11.0519 11.3281 12.2654 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2963 -43.7967 -43.6509 -43.5076 -16.3865 -15.1741 -6.9454 -5.9699 -5.0200 -3.9899 -3.7671 -2.9857 -2.4509 0.4414 0.8847 1.7515 2.4770 5.5383 5.9222 6.6576 7.8040 8.0671 8.1192 8.7488 9.2478 11.0497 11.6092 11.8328 12.3387 12.3626 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2934 -43.8571 -43.6926 -43.4725 -15.8490 -14.8218 -7.0774 -6.0250 -5.6696 -4.6570 -3.9047 -2.9320 -2.6926 0.2280 0.5566 1.7710 2.7070 6.2426 6.7374 7.1170 7.6716 8.6226 8.6277 9.0321 9.7802 10.4125 10.8818 11.6635 12.5725 12.7120 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3227 -43.8868 -43.7690 -43.5510 -15.2089 -14.3860 -7.2240 -6.3808 -5.7090 -5.1136 -5.0382 -3.2001 -2.5599 0.0732 0.6473 1.8683 2.7508 5.9552 7.4501 7.9078 8.3637 9.1851 9.5486 10.1410 10.4394 10.9342 11.4050 11.7868 11.9075 12.7776 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.3004 -43.8806 -43.7770 -43.4944 -14.9348 -14.1997 -7.1562 -6.7913 -5.9971 -5.4462 -5.0015 -3.4810 -2.2051 -0.1472 0.8703 1.9032 2.8873 5.3682 7.2085 8.7453 9.4377 10.0455 10.4355 10.6522 10.7263 10.9706 11.3638 11.5354 11.5985 12.4693 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3228 -43.8868 -43.7690 -43.5510 -15.2088 -14.3859 -7.2241 -6.3809 -5.7090 -5.1135 -5.0383 -3.2001 -2.5599 0.0732 0.6473 1.8683 2.7508 5.9551 7.4502 7.9078 8.3638 9.1852 9.5486 10.1409 10.4392 10.9343 11.4050 11.7868 11.9075 12.7775 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2934 -43.8571 -43.6926 -43.4725 -15.8490 -14.8217 -7.0775 -6.0249 -5.6696 -4.6571 -3.9047 -2.9320 -2.6926 0.2280 0.5566 1.7709 2.7070 6.2427 6.7375 7.1170 7.6716 8.6225 8.6274 9.0320 9.7802 10.4124 10.8818 11.6635 12.5725 12.7120 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2963 -43.7967 -43.6509 -43.5076 -16.3865 -15.1740 -6.9454 -5.9698 -5.0200 -3.9901 -3.7672 -2.9856 -2.4508 0.4415 0.8846 1.7514 2.4769 5.5384 5.9223 6.6576 7.8039 8.0671 8.1193 8.7487 9.2479 11.0497 11.6093 11.8326 12.3388 12.3627 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2743 -43.7873 -43.6121 -43.4438 -16.6058 -15.3232 -7.0258 -5.6289 -4.5248 -4.1410 -4.0363 -2.6805 -2.3310 0.7516 0.9548 1.3865 2.4871 5.3004 5.6381 6.4332 7.8416 7.9078 8.8971 9.1476 9.8188 10.2341 10.9864 11.2864 11.8610 12.3098 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3406 -43.8939 -43.6768 -43.6586 -15.5511 -14.6216 -7.5347 -6.2215 -6.0231 -4.4973 -3.2593 -3.1546 -2.7803 0.0737 0.4027 2.2581 2.6756 5.7603 7.0817 7.1179 7.5471 7.7152 8.4235 9.0382 10.3020 10.5267 10.9642 11.7784 12.5933 12.6614 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3504 -43.8873 -43.7352 -43.6942 -15.1675 -14.3668 -7.6697 -6.5857 -5.9221 -4.8088 -4.0091 -3.3191 -2.5613 0.0291 0.5857 2.1871 2.6271 5.3488 7.8869 7.9817 8.3620 8.6159 9.1761 9.4871 9.5010 10.6754 10.8664 11.4108 12.0217 12.1922 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.3004 -43.8806 -43.7770 -43.4944 -14.9348 -14.1997 -7.1562 -6.7912 -5.9971 -5.4462 -5.0015 -3.4811 -2.2051 -0.1472 0.8703 1.9032 2.8873 5.3682 7.2086 8.7453 9.4377 10.0455 10.4355 10.6523 10.7264 10.9705 11.3638 11.5354 11.5985 12.4693 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.3004 -43.8806 -43.7770 -43.4944 -14.9348 -14.1997 -7.1562 -6.7913 -5.9971 -5.4463 -5.0015 -3.4810 -2.2051 -0.1472 0.8703 1.9032 2.8873 5.3683 7.2085 8.7454 9.4377 10.0455 10.4355 10.6521 10.7262 10.9706 11.3638 11.5355 11.5985 12.4693 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3504 -43.8874 -43.7352 -43.6942 -15.1674 -14.3667 -7.6696 -6.5858 -5.9221 -4.8090 -4.0092 -3.3191 -2.5613 0.0292 0.5857 2.1871 2.6271 5.3489 7.8870 7.9817 8.3617 8.6157 9.1760 9.4872 9.5010 10.6755 10.8665 11.4109 12.0218 12.1923 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3406 -43.8939 -43.6768 -43.6586 -15.5510 -14.6215 -7.5347 -6.2215 -6.0230 -4.4974 -3.2592 -3.1548 -2.7802 0.0737 0.4027 2.2581 2.6756 5.7603 7.0817 7.1180 7.5470 7.7151 8.4235 9.0383 10.3021 10.5268 10.9639 11.7786 12.5934 12.6616 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2934 -43.8570 -43.6926 -43.4725 -15.8490 -14.8218 -7.0774 -6.0249 -5.6695 -4.6571 -3.9048 -2.9320 -2.6926 0.2280 0.5565 1.7709 2.7070 6.2427 6.7375 7.1170 7.6716 8.6226 8.6275 9.0320 9.7801 10.4124 10.8818 11.6636 12.5726 12.7120 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2934 -43.8571 -43.6926 -43.4725 -15.8490 -14.8218 -7.0775 -6.0250 -5.6696 -4.6570 -3.9047 -2.9320 -2.6926 0.2280 0.5566 1.7709 2.7070 6.2426 6.7374 7.1170 7.6716 8.6226 8.6277 9.0321 9.7802 10.4125 10.8818 11.6634 12.5724 12.7120 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3674 -43.8892 -43.8299 -43.6688 -15.1334 -14.3587 -8.0122 -6.7270 -5.9270 -4.7137 -3.4100 -2.8610 -2.8581 0.1680 0.3423 2.4462 2.7062 4.9741 7.0425 7.3544 7.8986 8.9204 9.5091 9.5615 10.1243 10.5115 10.5166 10.6625 11.6620 11.7338 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3504 -43.8873 -43.7352 -43.6942 -15.1675 -14.3668 -7.6697 -6.5858 -5.9221 -4.8088 -4.0091 -3.3191 -2.5613 0.0291 0.5857 2.1871 2.6271 5.3488 7.8869 7.9817 8.3620 8.6159 9.1761 9.4871 9.5010 10.6754 10.8664 11.4108 12.0216 12.1922 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3227 -43.8868 -43.7690 -43.5510 -15.2089 -14.3860 -7.2240 -6.3808 -5.7090 -5.1136 -5.0383 -3.2001 -2.5599 0.0732 0.6473 1.8683 2.7508 5.9552 7.4501 7.9078 8.3638 9.1851 9.5486 10.1410 10.4394 10.9342 11.4050 11.7868 11.9075 12.7776 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3504 -43.8873 -43.7352 -43.6942 -15.1674 -14.3667 -7.6696 -6.5858 -5.9221 -4.8090 -4.0092 -3.3191 -2.5613 0.0291 0.5857 2.1871 2.6271 5.3489 7.8870 7.9817 8.3618 8.6157 9.1760 9.4872 9.5010 10.6755 10.8665 11.4109 12.0218 12.1923 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3674 -43.8892 -43.8299 -43.6688 -15.1334 -14.3586 -8.0122 -6.7270 -5.9270 -4.7138 -3.4099 -2.8609 -2.8583 0.1680 0.3423 2.4461 2.7061 4.9741 7.0423 7.3542 7.8987 8.9205 9.5092 9.5616 10.1244 10.5112 10.5167 10.6626 11.6621 11.7340 the Fermi energy is -1.1174 ev ! total energy = -189.80625577 Ry estimated scf accuracy < 0.00000010 Ry smearing contrib. (-TS) = 0.00000003 Ry internal energy E=F+TS = -189.80625580 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange total energy = -189.80627597 Ry Harris-Foulkes estimate = -189.80627598 Ry est. exchange err (dexx) = 0.00002020 Ry - averaged Fock potential = 10.38259082 Ry + Fock energy (ACE) = -5.19170575 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 1749.3 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1752.8 secs total energy = -189.80628798 Ry estimated scf accuracy < 0.00000549 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1756.2 secs total energy = -189.80628457 Ry estimated scf accuracy < 0.00002715 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1759.5 secs total energy = -189.80628939 Ry estimated scf accuracy < 0.00000310 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6451 magn= -1.0201 atom 2 (R=0.307) charge= 3.9602 magn= 0.1110 atom 3 (R=0.307) charge= 3.9601 magn= 0.1110 total cpu time spent up to now is 1762.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9351 -42.1540 -42.1539 -42.0767 -17.3667 -15.9275 -7.2905 -3.5175 -3.5173 -3.3693 -2.7667 -2.7665 0.9481 2.0296 2.0297 2.6618 2.6619 4.4832 4.7481 5.5840 6.7375 7.0003 8.2882 8.9969 10.1553 10.1556 10.5352 11.4859 12.3431 12.3435 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.8890 -42.1264 -42.0946 -42.0150 -17.1489 -15.7823 -7.1033 -4.1567 -3.8033 -3.4183 -3.0743 -2.7783 0.7357 1.9440 2.3445 2.3667 2.4171 4.8133 5.0543 5.9162 7.2886 7.4938 8.5314 9.7838 9.8354 10.7296 10.8941 11.3398 11.5062 12.3601 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8565 -42.1321 -42.1118 -41.9554 -16.5324 -15.3707 -6.6260 -5.5961 -4.9389 -3.6987 -3.2076 -3.0364 0.1066 2.0322 2.3200 2.3461 2.8444 5.6389 5.9301 6.7248 8.0545 8.1526 8.5737 8.8646 9.4313 11.0603 11.7550 12.0213 12.3324 12.4883 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9110 -42.2810 -42.2090 -42.0172 -15.7267 -14.8307 -7.2600 -6.2286 -5.8083 -4.2230 -3.1497 -3.0189 -0.3781 1.8398 2.5993 2.8379 3.1106 6.0821 7.1282 7.2222 7.6688 7.9376 8.6877 9.0789 10.4485 10.5518 11.1742 11.8966 12.6005 12.7340 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9746 -42.4259 -42.2765 -42.0934 -15.3126 -14.5601 -7.8416 -6.7707 -5.6131 -4.4358 -3.1952 -2.9583 -0.4272 1.8119 2.6988 3.0159 3.1576 5.3228 7.1739 7.7054 7.9679 9.0626 9.5205 9.6505 10.1700 10.5443 10.7410 10.7585 11.7316 11.7680 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8890 -42.1264 -42.0946 -42.0151 -17.1489 -15.7823 -7.1033 -4.1567 -3.8033 -3.4182 -3.0742 -2.7783 0.7357 1.9440 2.3445 2.3667 2.4172 4.8133 5.0543 5.9162 7.2886 7.4938 8.5314 9.7837 9.8354 10.7295 10.8943 11.3397 11.5062 12.3600 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8411 -42.1138 -42.0501 -41.9483 -16.7387 -15.5138 -6.7544 -5.1288 -4.4193 -3.8930 -3.4002 -2.7364 0.3191 1.9596 2.0168 2.4066 2.8848 5.3951 5.6477 6.4975 7.8328 8.5202 8.9834 9.2745 9.8865 10.5510 10.9886 11.3045 12.0346 12.4560 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8503 -42.1992 -42.0960 -41.9466 -16.0146 -15.0286 -6.7083 -5.8658 -5.6490 -4.4403 -3.6775 -2.9367 -0.0912 1.9110 2.3358 2.5566 3.2553 6.3663 6.7445 7.3838 7.9274 8.6130 8.9577 9.0894 9.9149 10.6374 10.9100 11.7918 12.5265 12.8122 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9151 -42.3488 -42.1910 -42.0194 -15.3548 -14.5858 -7.5056 -6.6021 -5.6211 -4.6288 -3.9069 -3.1762 -0.1453 2.0837 2.6111 2.7313 3.2345 5.7695 7.9090 8.1186 8.4330 8.9151 9.3287 9.5207 9.6646 10.7575 10.8663 11.4667 12.0426 12.2700 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9151 -42.3488 -42.1910 -42.0194 -15.3547 -14.5858 -7.5056 -6.6021 -5.6211 -4.6288 -3.9069 -3.1762 -0.1454 2.0837 2.6111 2.7313 3.2345 5.7695 7.9090 8.1187 8.4330 8.9151 9.3288 9.5207 9.6646 10.7575 10.8663 11.4667 12.0426 12.2700 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8503 -42.1992 -42.0961 -41.9466 -16.0146 -15.0285 -6.7084 -5.8658 -5.6491 -4.4403 -3.6774 -2.9366 -0.0912 1.9110 2.3358 2.5567 3.2554 6.3663 6.7446 7.3838 7.9274 8.6130 8.9576 9.0894 9.9150 10.6375 10.9100 11.7916 12.5263 12.8122 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8411 -42.1138 -42.0501 -41.9483 -16.7386 -15.5137 -6.7544 -5.1288 -4.4193 -3.8930 -3.4002 -2.7364 0.3191 1.9595 2.0168 2.4067 2.8848 5.3951 5.6477 6.4975 7.8328 8.5201 8.9834 9.2744 9.8865 10.5509 10.9886 11.3044 12.0346 12.4561 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8890 -42.1264 -42.0946 -42.0150 -17.1489 -15.7823 -7.1033 -4.1566 -3.8033 -3.4183 -3.0743 -2.7783 0.7357 1.9440 2.3445 2.3667 2.4171 4.8133 5.0543 5.9162 7.2886 7.4938 8.5314 9.7839 9.8354 10.7296 10.8941 11.3399 11.5062 12.3601 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8565 -42.1320 -42.1119 -41.9554 -16.5324 -15.3707 -6.6260 -5.5961 -4.9389 -3.6986 -3.2075 -3.0364 0.1065 2.0322 2.3200 2.3460 2.8444 5.6389 5.9301 6.7248 8.0545 8.1527 8.5736 8.8647 9.4312 11.0603 11.7549 12.0214 12.3323 12.4883 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8503 -42.1992 -42.0960 -41.9466 -16.0146 -15.0286 -6.7084 -5.8659 -5.6491 -4.4402 -3.6774 -2.9367 -0.0912 1.9110 2.3358 2.5566 3.2553 6.3663 6.7445 7.3837 7.9274 8.6130 8.9578 9.0895 9.9149 10.6375 10.9100 11.7917 12.5264 12.8122 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8693 -42.2909 -42.1278 -41.9570 -15.3987 -14.6117 -7.0197 -6.3621 -5.5390 -4.9556 -4.9267 -3.1185 0.0405 2.2892 2.4493 2.5222 3.4037 6.4693 7.6769 7.9117 8.4860 9.2593 9.5217 10.1405 10.5915 11.0334 11.4158 11.9157 11.9543 12.7854 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8519 -42.2725 -42.1174 -41.9417 -15.1235 -14.4279 -7.0435 -6.7472 -5.7148 -5.3120 -5.0363 -3.2910 0.2871 2.1800 2.5075 2.8638 3.5256 5.8760 7.4778 8.7432 9.5193 10.0435 10.5222 10.6354 10.8894 10.9946 11.3979 11.5738 11.6388 12.5166 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8693 -42.2909 -42.1279 -41.9570 -15.3986 -14.6116 -7.0197 -6.3621 -5.5390 -4.9557 -4.9266 -3.1185 0.0404 2.2892 2.4492 2.5223 3.4037 6.4693 7.6769 7.9118 8.4860 9.2594 9.5217 10.1404 10.5913 11.0335 11.4158 11.9157 11.9543 12.7853 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8503 -42.1992 -42.0961 -41.9466 -16.0146 -15.0285 -6.7084 -5.8658 -5.6491 -4.4403 -3.6774 -2.9366 -0.0912 1.9110 2.3358 2.5567 3.2553 6.3663 6.7446 7.3838 7.9274 8.6130 8.9576 9.0894 9.9149 10.6374 10.9100 11.7917 12.5264 12.8122 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8565 -42.1321 -42.1118 -41.9554 -16.5324 -15.3707 -6.6260 -5.5961 -4.9389 -3.6987 -3.2076 -3.0364 0.1066 2.0321 2.3200 2.3461 2.8444 5.6389 5.9301 6.7248 8.0545 8.1526 8.5737 8.8646 9.4313 11.0603 11.7550 12.0212 12.3324 12.4884 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8411 -42.1138 -42.0501 -41.9483 -16.7386 -15.5138 -6.7544 -5.1288 -4.4193 -3.8930 -3.4002 -2.7364 0.3191 1.9595 2.0168 2.4066 2.8848 5.3951 5.6477 6.4975 7.8328 8.5202 8.9834 9.2745 9.8865 10.5510 10.9886 11.3045 12.0346 12.4560 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9110 -42.2811 -42.2089 -42.0172 -15.7267 -14.8307 -7.2600 -6.2286 -5.8084 -4.2229 -3.1497 -3.0187 -0.3781 1.8398 2.5993 2.8380 3.1106 6.0820 7.1282 7.2222 7.6689 7.9376 8.6877 9.0788 10.4484 10.5517 11.1744 11.8965 12.6003 12.7339 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9151 -42.3488 -42.1910 -42.0194 -15.3548 -14.5858 -7.5056 -6.6020 -5.6211 -4.6287 -3.9068 -3.1762 -0.1454 2.0836 2.6111 2.7313 3.2345 5.7695 7.9089 8.1187 8.4332 8.9152 9.3288 9.5206 9.6645 10.7574 10.8662 11.4666 12.0425 12.2699 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8519 -42.2725 -42.1174 -41.9417 -15.1235 -14.4280 -7.0435 -6.7471 -5.7148 -5.3120 -5.0363 -3.2911 0.2871 2.1800 2.5075 2.8638 3.5257 5.8760 7.4779 8.7431 9.5192 10.0434 10.5221 10.6355 10.8896 10.9946 11.3979 11.5737 11.6388 12.5166 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8519 -42.2725 -42.1174 -41.9417 -15.1234 -14.4279 -7.0435 -6.7472 -5.7148 -5.3120 -5.0363 -3.2910 0.2871 2.1800 2.5075 2.8638 3.5256 5.8760 7.4778 8.7432 9.5193 10.0435 10.5222 10.6353 10.8893 10.9947 11.3979 11.5738 11.6388 12.5166 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9151 -42.3487 -42.1910 -42.0194 -15.3547 -14.5858 -7.5056 -6.6021 -5.6210 -4.6288 -3.9069 -3.1762 -0.1454 2.0837 2.6111 2.7313 3.2345 5.7695 7.9090 8.1187 8.4330 8.9151 9.3288 9.5207 9.6645 10.7575 10.8663 11.4667 12.0426 12.2700 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9110 -42.2810 -42.2090 -42.0172 -15.7267 -14.8306 -7.2600 -6.2286 -5.8083 -4.2231 -3.1497 -3.0189 -0.3781 1.8398 2.5993 2.8380 3.1106 6.0821 7.1282 7.2222 7.6687 7.9376 8.6877 9.0789 10.4485 10.5518 11.1741 11.8966 12.6005 12.7341 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8503 -42.1992 -42.0961 -41.9466 -16.0146 -15.0286 -6.7083 -5.8658 -5.6490 -4.4404 -3.6775 -2.9367 -0.0912 1.9110 2.3358 2.5567 3.2553 6.3663 6.7445 7.3838 7.9274 8.6130 8.9576 9.0894 9.9149 10.6374 10.9100 11.7918 12.5265 12.8122 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8503 -42.1992 -42.0960 -41.9466 -16.0146 -15.0286 -6.7084 -5.8659 -5.6491 -4.4403 -3.6773 -2.9367 -0.0912 1.9110 2.3358 2.5566 3.2553 6.3663 6.7445 7.3837 7.9274 8.6130 8.9578 9.0895 9.9149 10.6375 10.9100 11.7916 12.5263 12.8122 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9746 -42.4259 -42.2765 -42.0934 -15.3127 -14.5602 -7.8417 -6.7707 -5.6131 -4.4356 -3.1953 -2.9582 -0.4273 1.8119 2.6988 3.0159 3.1576 5.3228 7.1740 7.7055 7.9679 9.0625 9.5204 9.6504 10.1698 10.5442 10.7412 10.7584 11.7315 11.7679 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9151 -42.3488 -42.1910 -42.0194 -15.3548 -14.5858 -7.5056 -6.6020 -5.6211 -4.6287 -3.9068 -3.1762 -0.1454 2.0837 2.6111 2.7313 3.2345 5.7695 7.9090 8.1187 8.4331 8.9152 9.3288 9.5206 9.6646 10.7574 10.8662 11.4666 12.0425 12.2699 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8693 -42.2909 -42.1278 -41.9570 -15.3987 -14.6117 -7.0197 -6.3621 -5.5390 -4.9557 -4.9266 -3.1185 0.0405 2.2892 2.4493 2.5222 3.4038 6.4693 7.6769 7.9117 8.4860 9.2593 9.5217 10.1404 10.5914 11.0334 11.4158 11.9157 11.9543 12.7853 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9151 -42.3488 -42.1910 -42.0194 -15.3547 -14.5858 -7.5056 -6.6021 -5.6210 -4.6288 -3.9069 -3.1762 -0.1454 2.0837 2.6111 2.7313 3.2345 5.7695 7.9090 8.1187 8.4330 8.9151 9.3287 9.5207 9.6646 10.7575 10.8663 11.4667 12.0426 12.2700 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9746 -42.4259 -42.2766 -42.0934 -15.3126 -14.5601 -7.8416 -6.7707 -5.6131 -4.4358 -3.1952 -2.9584 -0.4272 1.8119 2.6989 3.0159 3.1575 5.3228 7.1739 7.7054 7.9680 9.0626 9.5205 9.6505 10.1700 10.5443 10.7409 10.7585 11.7316 11.7680 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.3062 -43.7742 -43.5422 -43.5422 -17.2895 -15.7588 -7.7713 -4.1515 -4.1514 -3.3679 -3.1891 -3.1890 -2.3226 1.8135 1.8136 2.1244 2.1245 4.3705 4.7319 5.4815 6.3095 6.9972 8.1593 8.8520 10.1068 10.1071 10.5369 11.0510 12.3614 12.3618 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.3031 -43.6724 -43.6343 -43.5794 -17.0410 -15.5991 -7.4813 -4.8042 -4.1037 -3.9754 -3.4465 -2.7985 -2.2416 1.3425 1.5083 1.6921 2.0727 4.7026 5.0418 5.8296 7.0641 7.2915 8.4259 9.6308 9.7135 10.7469 10.8526 11.0501 11.3292 12.2666 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2985 -43.8015 -43.6507 -43.5118 -16.3844 -15.1714 -6.9461 -5.9698 -5.0188 -3.9903 -3.7674 -2.9837 -2.4562 0.4359 0.8856 1.7517 2.4774 5.5384 5.9227 6.6578 7.8051 8.0677 8.1190 8.7498 9.2482 11.0503 11.6093 11.8329 12.3394 12.3635 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3433 -43.8966 -43.6850 -43.6580 -15.5488 -14.6188 -7.5334 -6.2201 -6.0233 -4.4976 -3.2577 -3.1528 -2.7895 0.0645 0.4048 2.2577 2.6755 5.7604 7.0821 7.1187 7.5478 7.7160 8.4241 9.0387 10.3024 10.5273 10.9643 11.7792 12.5939 12.6619 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3743 -43.8905 -43.8506 -43.6724 -15.1303 -14.3552 -8.0088 -6.7241 -5.9290 -4.7145 -3.4076 -2.8875 -2.8554 0.1506 0.3527 2.4446 2.7050 4.9753 7.0439 7.3527 7.8997 8.9208 9.5098 9.5619 10.1249 10.5134 10.5173 10.6631 11.6630 11.7346 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3031 -43.6725 -43.6343 -43.5794 -17.0410 -15.5991 -7.4813 -4.8042 -4.1037 -3.9755 -3.4464 -2.7986 -2.2416 1.3424 1.5084 1.6922 2.0727 4.7026 5.0418 5.8296 7.0641 7.2915 8.4259 9.6307 9.7135 10.7469 10.8528 11.0501 11.3291 12.2666 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2761 -43.7932 -43.6117 -43.4453 -16.6039 -15.3208 -7.0254 -5.6278 -4.5242 -4.1410 -4.0416 -2.6782 -2.3335 0.7461 0.9580 1.3857 2.4882 5.3007 5.6386 6.4335 7.8421 7.9081 8.8974 9.1482 9.8199 10.2344 10.9872 11.2872 11.8606 12.3107 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2952 -43.8614 -43.6941 -43.4741 -15.8471 -14.8194 -7.0780 -6.0248 -5.6683 -4.6566 -3.9028 -2.9305 -2.6996 0.2221 0.5596 1.7710 2.7066 6.2426 6.7379 7.1169 7.6720 8.6233 8.6282 9.0329 9.7806 10.4122 10.8825 11.6638 12.5735 12.7124 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3532 -43.8873 -43.7380 -43.7024 -15.1653 -14.3641 -7.6679 -6.5839 -5.9237 -4.8082 -4.0099 -3.3185 -2.5696 0.0193 0.5935 2.1869 2.6258 5.3486 7.8876 7.9821 8.3629 8.6156 9.1763 9.4877 9.5009 10.6759 10.8670 11.4112 12.0222 12.1927 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8874 -43.7380 -43.7024 -15.1652 -14.3641 -7.6679 -6.5839 -5.9237 -4.8083 -4.0099 -3.3185 -2.5696 0.0193 0.5935 2.1869 2.6258 5.3486 7.8876 7.9821 8.3629 8.6156 9.1763 9.4877 9.5009 10.6759 10.8670 11.4112 12.0222 12.1927 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2952 -43.8614 -43.6941 -43.4741 -15.8470 -14.8193 -7.0781 -6.0248 -5.6683 -4.6566 -3.9027 -2.9305 -2.6996 0.2221 0.5596 1.7709 2.7067 6.2426 6.7380 7.1169 7.6720 8.6233 8.6281 9.0329 9.7806 10.4122 10.8824 11.6636 12.5733 12.7123 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2761 -43.7932 -43.6117 -43.4453 -16.6039 -15.3208 -7.0254 -5.6278 -4.5242 -4.1410 -4.0416 -2.6781 -2.3334 0.7461 0.9580 1.3856 2.4882 5.3007 5.6386 6.4335 7.8421 7.9081 8.8974 9.1481 9.8199 10.2342 10.9871 11.2871 11.8606 12.3108 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3031 -43.6724 -43.6343 -43.5794 -17.0410 -15.5991 -7.4813 -4.8042 -4.1038 -3.9754 -3.4465 -2.7985 -2.2416 1.3425 1.5084 1.6921 2.0726 4.7026 5.0418 5.8296 7.0641 7.2915 8.4259 9.6309 9.7135 10.7469 10.8526 11.0501 11.3292 12.2666 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2985 -43.8015 -43.6507 -43.5118 -16.3845 -15.1714 -6.9461 -5.9698 -5.0189 -3.9902 -3.7673 -2.9837 -2.4563 0.4359 0.8857 1.7517 2.4774 5.5384 5.9227 6.6577 7.8052 8.0677 8.1190 8.7498 9.2482 11.0503 11.6092 11.8330 12.3394 12.3634 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2952 -43.8614 -43.6941 -43.4741 -15.8471 -14.8194 -7.0781 -6.0248 -5.6683 -4.6565 -3.9027 -2.9306 -2.6996 0.2220 0.5596 1.7710 2.7066 6.2426 6.7379 7.1169 7.6720 8.6233 8.6283 9.0330 9.7806 10.4122 10.8824 11.6637 12.5734 12.7123 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3252 -43.8868 -43.7742 -43.5551 -15.2066 -14.3834 -7.2231 -6.3792 -5.7088 -5.1140 -5.0366 -3.1996 -2.5694 0.0675 0.6513 1.8688 2.7495 5.9546 7.4504 7.9083 8.3638 9.1852 9.5493 10.1424 10.4399 10.9344 11.4057 11.7876 11.9078 12.7789 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.3023 -43.8847 -43.7800 -43.4952 -14.9327 -14.1972 -7.1540 -6.7900 -5.9998 -5.4452 -4.9997 -3.4808 -2.2124 -0.1457 0.8673 1.9030 2.8866 5.3670 7.2086 8.7459 9.4383 10.0462 10.4354 10.6532 10.7262 10.9710 11.3643 11.5359 11.5989 12.4697 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3252 -43.8869 -43.7742 -43.5551 -15.2066 -14.3833 -7.2231 -6.3792 -5.7087 -5.1139 -5.0367 -3.1996 -2.5694 0.0676 0.6513 1.8688 2.7495 5.9545 7.4504 7.9084 8.3638 9.1853 9.5493 10.1422 10.4397 10.9344 11.4057 11.7875 11.9078 12.7789 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2952 -43.8614 -43.6941 -43.4741 -15.8470 -14.8193 -7.0781 -6.0247 -5.6683 -4.6566 -3.9027 -2.9305 -2.6996 0.2220 0.5596 1.7709 2.7067 6.2426 6.7380 7.1169 7.6720 8.6233 8.6281 9.0329 9.7806 10.4122 10.8825 11.6637 12.5734 12.7124 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2985 -43.8015 -43.6507 -43.5118 -16.3844 -15.1714 -6.9461 -5.9697 -5.0188 -3.9903 -3.7674 -2.9837 -2.4562 0.4359 0.8856 1.7517 2.4774 5.5384 5.9227 6.6578 7.8051 8.0677 8.1191 8.7498 9.2482 11.0503 11.6093 11.8328 12.3395 12.3635 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2761 -43.7932 -43.6117 -43.4453 -16.6039 -15.3208 -7.0254 -5.6278 -4.5242 -4.1410 -4.0416 -2.6782 -2.3335 0.7461 0.9580 1.3857 2.4882 5.3007 5.6386 6.4335 7.8421 7.9081 8.8974 9.1482 9.8199 10.2343 10.9871 11.2872 11.8606 12.3107 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3433 -43.8966 -43.6850 -43.6580 -15.5489 -14.6189 -7.5334 -6.2201 -6.0234 -4.4975 -3.2578 -3.1526 -2.7895 0.0645 0.4048 2.2577 2.6755 5.7604 7.0821 7.1187 7.5479 7.7161 8.4240 9.0387 10.3024 10.5272 10.9645 11.7791 12.5938 12.6618 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3532 -43.8873 -43.7380 -43.7024 -15.1653 -14.3642 -7.6679 -6.5839 -5.9237 -4.8081 -4.0099 -3.3185 -2.5696 0.0193 0.5935 2.1869 2.6258 5.3486 7.8875 7.9822 8.3630 8.6157 9.1764 9.4876 9.5009 10.6758 10.8669 11.4111 12.0221 12.1926 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.3023 -43.8847 -43.7800 -43.4952 -14.9327 -14.1972 -7.1540 -6.7900 -5.9998 -5.4452 -4.9997 -3.4808 -2.2124 -0.1457 0.8673 1.9030 2.8866 5.3670 7.2087 8.7459 9.4382 10.0461 10.4354 10.6533 10.7264 10.9709 11.3644 11.5359 11.5988 12.4697 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.3023 -43.8847 -43.7800 -43.4952 -14.9327 -14.1972 -7.1540 -6.7900 -5.9998 -5.4452 -4.9997 -3.4808 -2.2124 -0.1457 0.8673 1.9030 2.8866 5.3670 7.2086 8.7459 9.4383 10.0462 10.4355 10.6531 10.7261 10.9710 11.3643 11.5360 11.5989 12.4697 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8874 -43.7380 -43.7024 -15.1652 -14.3641 -7.6679 -6.5839 -5.9236 -4.8083 -4.0099 -3.3185 -2.5696 0.0193 0.5935 2.1869 2.6258 5.3486 7.8876 7.9821 8.3628 8.6156 9.1763 9.4877 9.5009 10.6759 10.8670 11.4112 12.0222 12.1927 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3433 -43.8966 -43.6850 -43.6580 -15.5488 -14.6188 -7.5334 -6.2201 -6.0233 -4.4977 -3.2577 -3.1528 -2.7895 0.0645 0.4048 2.2577 2.6755 5.7605 7.0821 7.1187 7.5478 7.7160 8.4241 9.0388 10.3024 10.5273 10.9642 11.7793 12.5939 12.6619 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2952 -43.8614 -43.6941 -43.4741 -15.8471 -14.8194 -7.0780 -6.0247 -5.6683 -4.6566 -3.9028 -2.9305 -2.6996 0.2220 0.5596 1.7709 2.7066 6.2426 6.7380 7.1169 7.6720 8.6233 8.6281 9.0329 9.7806 10.4121 10.8825 11.6638 12.5735 12.7124 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2952 -43.8614 -43.6941 -43.4741 -15.8471 -14.8194 -7.0781 -6.0248 -5.6683 -4.6565 -3.9027 -2.9305 -2.6996 0.2220 0.5596 1.7709 2.7067 6.2426 6.7379 7.1169 7.6720 8.6233 8.6283 9.0330 9.7806 10.4122 10.8824 11.6636 12.5733 12.7123 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3743 -43.8905 -43.8506 -43.6724 -15.1304 -14.3552 -8.0088 -6.7241 -5.9290 -4.7144 -3.4077 -2.8875 -2.8553 0.1505 0.3527 2.4447 2.7050 4.9752 7.0440 7.3528 7.8996 8.9207 9.5097 9.5619 10.1248 10.5136 10.5172 10.6630 11.6629 11.7345 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3532 -43.8873 -43.7380 -43.7024 -15.1653 -14.3642 -7.6679 -6.5839 -5.9237 -4.8081 -4.0099 -3.3185 -2.5696 0.0193 0.5935 2.1869 2.6259 5.3486 7.8876 7.9822 8.3630 8.6157 9.1764 9.4876 9.5009 10.6758 10.8669 11.4111 12.0221 12.1926 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3252 -43.8869 -43.7742 -43.5551 -15.2066 -14.3834 -7.2231 -6.3792 -5.7088 -5.1140 -5.0366 -3.1996 -2.5694 0.0675 0.6513 1.8688 2.7495 5.9546 7.4504 7.9083 8.3638 9.1852 9.5493 10.1423 10.4398 10.9344 11.4057 11.7876 11.9078 12.7789 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8873 -43.7380 -43.7024 -15.1652 -14.3641 -7.6679 -6.5839 -5.9236 -4.8083 -4.0100 -3.3185 -2.5696 0.0192 0.5935 2.1869 2.6258 5.3486 7.8876 7.9821 8.3628 8.6156 9.1763 9.4877 9.5009 10.6759 10.8670 11.4112 12.0222 12.1927 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3743 -43.8905 -43.8506 -43.6724 -15.1303 -14.3551 -8.0088 -6.7241 -5.9290 -4.7145 -3.4076 -2.8875 -2.8555 0.1505 0.3527 2.4447 2.7049 4.9753 7.0438 7.3526 7.8997 8.9208 9.5099 9.5620 10.1250 10.5133 10.5173 10.6631 11.6630 11.7346 the Fermi energy is -1.1226 ev ! total energy = -189.80628973 Ry estimated scf accuracy < 0.00000006 Ry smearing contrib. (-TS) = 0.00000003 Ry internal energy E=F+TS = -189.80628975 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange total energy = -189.80629894 Ry Harris-Foulkes estimate = -189.80629896 Ry est. exchange err (dexx) = 0.00000921 Ry - averaged Fock potential = 10.38396653 Ry + Fock energy (ACE) = -5.19226999 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2027.8 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.2 total cpu time spent up to now is 2031.3 secs total energy = -189.80630452 Ry estimated scf accuracy < 0.00000267 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2034.6 secs total energy = -189.80630294 Ry estimated scf accuracy < 0.00001279 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2037.9 secs total energy = -189.80630518 Ry estimated scf accuracy < 0.00000143 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6451 magn= -1.0226 atom 2 (R=0.307) charge= 3.9604 magn= 0.1119 atom 3 (R=0.307) charge= 3.9603 magn= 0.1119 total cpu time spent up to now is 2041.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9297 -42.1520 -42.1519 -42.0642 -17.3678 -15.9286 -7.2911 -3.5183 -3.5182 -3.3706 -2.7637 -2.7635 0.9541 2.0327 2.0327 2.6608 2.6610 4.4835 4.7480 5.5842 6.7363 7.0002 8.2885 8.9969 10.1549 10.1552 10.5351 11.4867 12.3433 12.3436 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.8838 -42.1245 -42.0929 -42.0028 -17.1500 -15.7833 -7.1037 -4.1578 -3.8027 -3.4192 -3.0718 -2.7784 0.7407 1.9480 2.3478 2.3672 2.4165 4.8137 5.0543 5.9165 7.2886 7.4927 8.5316 9.7836 9.8356 10.7294 10.8937 11.3399 11.5072 12.3599 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8516 -42.1304 -42.1105 -41.9435 -16.5334 -15.3716 -6.6264 -5.5970 -4.9384 -3.6967 -3.2086 -3.0370 0.1089 2.0320 2.3240 2.3496 2.8481 5.6391 5.9301 6.7249 8.0544 8.1527 8.5731 8.8651 9.4316 11.0604 11.7554 12.0207 12.3321 12.4881 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9057 -42.2792 -42.2070 -42.0048 -15.7280 -14.8319 -7.2609 -6.2288 -5.8091 -4.2211 -3.1496 -3.0203 -0.3767 1.8400 2.6047 2.8426 3.1150 6.0821 7.1281 7.2221 7.6694 7.9376 8.6882 9.0792 10.4486 10.5518 11.1734 11.8962 12.6004 12.7340 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9691 -42.4237 -42.2744 -42.0805 -15.3141 -14.5615 -7.8427 -6.7713 -5.6139 -4.4337 -3.1947 -2.9600 -0.4261 1.8123 2.7050 3.0209 3.1624 5.3226 7.1744 7.7056 7.9684 9.0627 9.5205 9.6505 10.1700 10.5444 10.7400 10.7584 11.7315 11.7678 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8838 -42.1245 -42.0929 -42.0028 -17.1500 -15.7833 -7.1037 -4.1578 -3.8028 -3.4191 -3.0717 -2.7784 0.7406 1.9480 2.3478 2.3671 2.4166 4.8136 5.0543 5.9165 7.2886 7.4927 8.5316 9.7835 9.8356 10.7294 10.8938 11.3397 11.5072 12.3598 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8362 -42.1123 -42.0488 -41.9365 -16.7395 -15.5146 -6.7548 -5.1298 -4.4187 -3.8915 -3.4011 -2.7368 0.3221 1.9637 2.0167 2.4091 2.8885 5.3954 5.6477 6.4977 7.8328 8.5191 8.9834 9.2742 9.8866 10.5519 10.9886 11.3046 12.0346 12.4558 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8454 -42.1977 -42.0947 -41.9347 -16.0156 -15.0295 -6.7090 -5.8666 -5.6489 -4.4390 -3.6783 -2.9369 -0.0898 1.9110 2.3400 2.5614 3.2598 6.3663 6.7445 7.3837 7.9273 8.6128 8.9575 9.0897 9.9148 10.6374 10.9102 11.7918 12.5262 12.8120 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9098 -42.3468 -42.1892 -42.0069 -15.3561 -14.5870 -7.5065 -6.6023 -5.6218 -4.6277 -3.9081 -3.1757 -0.1445 2.0846 2.6166 2.7360 3.2396 5.7694 7.9091 8.1183 8.4333 8.9152 9.3284 9.5209 9.6647 10.7574 10.8663 11.4667 12.0427 12.2699 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9098 -42.3468 -42.1892 -42.0069 -15.3561 -14.5870 -7.5066 -6.6023 -5.6218 -4.6277 -3.9080 -3.1757 -0.1446 2.0846 2.6167 2.7360 3.2396 5.7694 7.9091 8.1184 8.4333 8.9152 9.3284 9.5209 9.6647 10.7574 10.8663 11.4667 12.0426 12.2699 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8454 -42.1976 -42.0947 -41.9347 -16.0156 -15.0295 -6.7090 -5.8666 -5.6490 -4.4390 -3.6782 -2.9369 -0.0899 1.9110 2.3399 2.5615 3.2598 6.3663 6.7446 7.3837 7.9273 8.6128 8.9574 9.0897 9.9149 10.6374 10.9101 11.7916 12.5261 12.8119 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8362 -42.1123 -42.0488 -41.9365 -16.7395 -15.5146 -6.7547 -5.1298 -4.4187 -3.8915 -3.4012 -2.7368 0.3221 1.9637 2.0166 2.4092 2.8885 5.3954 5.6477 6.4978 7.8328 8.5190 8.9834 9.2742 9.8866 10.5518 10.9885 11.3046 12.0346 12.4558 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8838 -42.1246 -42.0929 -42.0028 -17.1500 -15.7833 -7.1037 -4.1577 -3.8027 -3.4192 -3.0718 -2.7784 0.7407 1.9480 2.3478 2.3672 2.4164 4.8137 5.0543 5.9165 7.2886 7.4927 8.5316 9.7837 9.8356 10.7294 10.8936 11.3399 11.5072 12.3599 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8516 -42.1304 -42.1105 -41.9435 -16.5334 -15.3716 -6.6264 -5.5970 -4.9385 -3.6966 -3.2085 -3.0370 0.1089 2.0320 2.3240 2.3495 2.8481 5.6391 5.9301 6.7249 8.0544 8.1527 8.5730 8.8651 9.4316 11.0604 11.7553 12.0208 12.3320 12.4881 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8454 -42.1977 -42.0947 -41.9347 -16.0156 -15.0295 -6.7090 -5.8666 -5.6489 -4.4389 -3.6782 -2.9369 -0.0898 1.9110 2.3400 2.5615 3.2598 6.3663 6.7445 7.3837 7.9273 8.6128 8.9576 9.0898 9.9149 10.6374 10.9101 11.7916 12.5261 12.8119 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8643 -42.2891 -42.1264 -41.9450 -15.3998 -14.6127 -7.0205 -6.3620 -5.5398 -4.9551 -4.9273 -3.1182 0.0412 2.2918 2.4535 2.5260 3.4090 6.4691 7.6763 7.9117 8.4860 9.2593 9.5214 10.1405 10.5913 11.0334 11.4159 11.9156 11.9544 12.7854 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8470 -42.2709 -42.1161 -41.9297 -15.1246 -14.4289 -7.0442 -6.7469 -5.7155 -5.3129 -5.0365 -3.2901 0.2870 2.1874 2.5117 2.8636 3.5308 5.8756 7.4776 8.7431 9.5190 10.0435 10.5221 10.6351 10.8893 10.9947 11.3980 11.5737 11.6390 12.5165 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8643 -42.2891 -42.1265 -41.9450 -15.3998 -14.6126 -7.0206 -6.3621 -5.5398 -4.9551 -4.9272 -3.1182 0.0411 2.2917 2.4534 2.5261 3.4090 6.4691 7.6763 7.9118 8.4860 9.2594 9.5214 10.1404 10.5911 11.0335 11.4159 11.9156 11.9545 12.7853 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8454 -42.1976 -42.0947 -41.9347 -16.0156 -15.0294 -6.7090 -5.8666 -5.6490 -4.4390 -3.6783 -2.9369 -0.0898 1.9110 2.3400 2.5615 3.2598 6.3663 6.7446 7.3837 7.9273 8.6128 8.9574 9.0897 9.9149 10.6374 10.9102 11.7916 12.5261 12.8120 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8516 -42.1304 -42.1105 -41.9435 -16.5334 -15.3716 -6.6264 -5.5969 -4.9384 -3.6967 -3.2086 -3.0370 0.1089 2.0319 2.3240 2.3496 2.8481 5.6392 5.9301 6.7249 8.0544 8.1526 8.5732 8.8650 9.4316 11.0604 11.7554 12.0206 12.3321 12.4881 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8362 -42.1123 -42.0488 -41.9365 -16.7395 -15.5146 -6.7548 -5.1298 -4.4187 -3.8915 -3.4012 -2.7368 0.3221 1.9637 2.0167 2.4091 2.8885 5.3954 5.6477 6.4978 7.8328 8.5191 8.9834 9.2742 9.8866 10.5518 10.9886 11.3046 12.0346 12.4558 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9057 -42.2793 -42.2070 -42.0048 -15.7281 -14.8319 -7.2609 -6.2288 -5.8092 -4.2209 -3.1497 -3.0202 -0.3767 1.8400 2.6046 2.8427 3.1150 6.0820 7.1281 7.2221 7.6694 7.9376 8.6882 9.0792 10.4486 10.5518 11.1736 11.8961 12.6003 12.7339 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9098 -42.3468 -42.1891 -42.0069 -15.3562 -14.5871 -7.5066 -6.6023 -5.6218 -4.6275 -3.9079 -3.1757 -0.1445 2.0846 2.6166 2.7360 3.2397 5.7694 7.9090 8.1184 8.4334 8.9153 9.3285 9.5208 9.6647 10.7573 10.8662 11.4666 12.0426 12.2698 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8470 -42.2709 -42.1161 -41.9297 -15.1246 -14.4289 -7.0442 -6.7469 -5.7155 -5.3129 -5.0365 -3.2901 0.2870 2.1874 2.5117 2.8636 3.5309 5.8756 7.4776 8.7431 9.5189 10.0435 10.5221 10.6352 10.8895 10.9946 11.3980 11.5736 11.6389 12.5165 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8470 -42.2709 -42.1162 -41.9297 -15.1246 -14.4289 -7.0442 -6.7470 -5.7155 -5.3129 -5.0365 -3.2901 0.2870 2.1874 2.5117 2.8636 3.5309 5.8756 7.4776 8.7432 9.5190 10.0435 10.5222 10.6351 10.8893 10.9947 11.3979 11.5737 11.6390 12.5165 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9098 -42.3468 -42.1892 -42.0069 -15.3561 -14.5870 -7.5066 -6.6023 -5.6218 -4.6277 -3.9081 -3.1757 -0.1446 2.0846 2.6167 2.7360 3.2396 5.7694 7.9091 8.1184 8.4332 8.9152 9.3284 9.5209 9.6647 10.7574 10.8663 11.4667 12.0427 12.2699 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9057 -42.2792 -42.2070 -42.0048 -15.7280 -14.8319 -7.2609 -6.2288 -5.8091 -4.2211 -3.1496 -3.0203 -0.3767 1.8400 2.6047 2.8426 3.1150 6.0821 7.1281 7.2221 7.6693 7.9376 8.6882 9.0792 10.4487 10.5519 11.1733 11.8962 12.6005 12.7341 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8454 -42.1977 -42.0947 -41.9347 -16.0156 -15.0295 -6.7090 -5.8666 -5.6489 -4.4390 -3.6783 -2.9369 -0.0898 1.9110 2.3400 2.5615 3.2598 6.3663 6.7446 7.3837 7.9273 8.6128 8.9574 9.0897 9.9148 10.6373 10.9102 11.7918 12.5262 12.8120 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8454 -42.1977 -42.0947 -41.9347 -16.0156 -15.0295 -6.7090 -5.8666 -5.6490 -4.4389 -3.6782 -2.9369 -0.0898 1.9110 2.3400 2.5615 3.2598 6.3663 6.7445 7.3837 7.9273 8.6128 8.9576 9.0898 9.9149 10.6374 10.9101 11.7916 12.5261 12.8119 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9691 -42.4238 -42.2743 -42.0805 -15.3142 -14.5616 -7.8428 -6.7713 -5.6139 -4.4335 -3.1947 -2.9598 -0.4262 1.8123 2.7050 3.0210 3.1624 5.3226 7.1745 7.7057 7.9683 9.0626 9.5204 9.6504 10.1699 10.5443 10.7402 10.7584 11.7314 11.7677 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9098 -42.3468 -42.1891 -42.0069 -15.3561 -14.5871 -7.5066 -6.6023 -5.6218 -4.6275 -3.9079 -3.1757 -0.1445 2.0846 2.6166 2.7360 3.2397 5.7693 7.9090 8.1184 8.4334 8.9153 9.3285 9.5208 9.6647 10.7573 10.8662 11.4666 12.0426 12.2698 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8643 -42.2891 -42.1264 -41.9450 -15.3998 -14.6126 -7.0206 -6.3620 -5.5398 -4.9551 -4.9273 -3.1182 0.0412 2.2917 2.4534 2.5260 3.4090 6.4691 7.6763 7.9118 8.4860 9.2594 9.5214 10.1405 10.5912 11.0334 11.4159 11.9156 11.9544 12.7854 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9098 -42.3468 -42.1892 -42.0069 -15.3561 -14.5870 -7.5065 -6.6023 -5.6218 -4.6277 -3.9081 -3.1757 -0.1445 2.0846 2.6166 2.7360 3.2396 5.7694 7.9091 8.1184 8.4333 8.9152 9.3283 9.5209 9.6647 10.7574 10.8663 11.4667 12.0427 12.2699 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9691 -42.4237 -42.2744 -42.0805 -15.3141 -14.5615 -7.8427 -6.7713 -5.6139 -4.4337 -3.1947 -2.9600 -0.4261 1.8123 2.7050 3.0209 3.1623 5.3226 7.1743 7.7056 7.9684 9.0627 9.5205 9.6506 10.1700 10.5444 10.7399 10.7585 11.7316 11.7678 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.3092 -43.7868 -43.5422 -43.5422 -17.2872 -15.7565 -7.7743 -4.1472 -4.1471 -3.3650 -3.1892 -3.1891 -2.3517 1.8140 1.8141 2.1295 2.1297 4.3701 4.7323 5.4816 6.3126 6.9975 8.1582 8.8536 10.1080 10.1083 10.5373 11.0484 12.3629 12.3632 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.3033 -43.6727 -43.6387 -43.5768 -17.0396 -15.5975 -7.4834 -4.8005 -4.1023 -3.9747 -3.4459 -2.7970 -2.2530 1.3449 1.5091 1.6949 2.0737 4.7024 5.0420 5.8295 7.0655 7.2917 8.4256 9.6315 9.7144 10.7472 10.8534 11.0492 11.3302 12.2675 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2983 -43.8031 -43.6487 -43.5132 -16.3831 -15.1697 -6.9464 -5.9693 -5.0177 -3.9897 -3.7666 -2.9825 -2.4594 0.4329 0.8872 1.7529 2.4784 5.5383 5.9229 6.6578 7.8065 8.0680 8.1191 8.7507 9.2485 11.0507 11.6093 11.8334 12.3399 12.3640 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3433 -43.8967 -43.6887 -43.6556 -15.5474 -14.6172 -7.5321 -6.2190 -6.0233 -4.4969 -3.2566 -3.1511 -2.7953 0.0599 0.4071 2.2585 2.6763 5.7608 7.0824 7.1191 7.5486 7.7169 8.4245 9.0390 10.3027 10.5275 10.9647 11.7797 12.5941 12.6620 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3770 -43.8898 -43.8615 -43.6731 -15.1285 -14.3531 -8.0064 -6.7222 -5.9299 -4.7142 -3.4058 -2.9033 -2.8537 0.1413 0.3602 2.4448 2.7050 4.9763 7.0451 7.3520 7.9003 8.9210 9.5101 9.5621 10.1252 10.5149 10.5175 10.6634 11.6635 11.7349 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3033 -43.6727 -43.6387 -43.5768 -17.0396 -15.5975 -7.4834 -4.8005 -4.1023 -3.9748 -3.4458 -2.7971 -2.2530 1.3448 1.5092 1.6950 2.0737 4.7024 5.0420 5.8294 7.0655 7.2917 8.4256 9.6314 9.7144 10.7472 10.8536 11.0491 11.3300 12.2674 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2756 -43.7955 -43.6096 -43.4449 -16.6027 -15.3193 -7.0251 -5.6261 -4.5234 -4.1402 -4.0448 -2.6766 -2.3342 0.7428 0.9610 1.3861 2.4897 5.3008 5.6388 6.4336 7.8423 7.9090 8.8976 9.1487 9.8208 10.2348 10.9877 11.2878 11.8603 12.3116 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2948 -43.8627 -43.6932 -43.4737 -15.8458 -14.8178 -7.0780 -6.0245 -5.6672 -4.6556 -3.9011 -2.9295 -2.7034 0.2193 0.5625 1.7719 2.7073 6.2426 6.7382 7.1171 7.6722 8.6238 8.6289 9.0336 9.7809 10.4122 10.8829 11.6640 12.5741 12.7126 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3534 -43.8855 -43.7381 -43.7063 -15.1639 -14.3625 -7.6665 -6.5824 -5.9245 -4.8072 -4.0104 -3.3178 -2.5743 0.0135 0.6006 2.1878 2.6261 5.3488 7.8880 7.9825 8.3637 8.6157 9.1766 9.4880 9.5008 10.6761 10.8672 11.4113 12.0224 12.1929 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3534 -43.8855 -43.7382 -43.7063 -15.1639 -14.3625 -7.6665 -6.5824 -5.9245 -4.8072 -4.0103 -3.3178 -2.5743 0.0135 0.6006 2.1877 2.6262 5.3488 7.8880 7.9825 8.3637 8.6157 9.1766 9.4880 9.5009 10.6761 10.8672 11.4113 12.0224 12.1929 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2948 -43.8627 -43.6932 -43.4737 -15.8457 -14.8178 -7.0780 -6.0245 -5.6672 -4.6556 -3.9010 -2.9294 -2.7034 0.2193 0.5625 1.7719 2.7074 6.2426 6.7382 7.1170 7.6723 8.6238 8.6289 9.0335 9.7810 10.4122 10.8829 11.6638 12.5739 12.7126 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2756 -43.7955 -43.6096 -43.4449 -16.6027 -15.3193 -7.0250 -5.6260 -4.5234 -4.1403 -4.0449 -2.6765 -2.3341 0.7428 0.9610 1.3860 2.4897 5.3008 5.6388 6.4336 7.8423 7.9090 8.8977 9.1486 9.8207 10.2346 10.9876 11.2877 11.8603 12.3116 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3033 -43.6727 -43.6387 -43.5768 -17.0396 -15.5975 -7.4834 -4.8005 -4.1023 -3.9747 -3.4459 -2.7970 -2.2530 1.3449 1.5092 1.6948 2.0736 4.7024 5.0420 5.8295 7.0654 7.2917 8.4256 9.6315 9.7144 10.7472 10.8534 11.0492 11.3302 12.2675 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2984 -43.8031 -43.6487 -43.5132 -16.3831 -15.1697 -6.9464 -5.9693 -5.0177 -3.9895 -3.7665 -2.9825 -2.4595 0.4329 0.8872 1.7529 2.4784 5.5383 5.9229 6.6577 7.8065 8.0679 8.1191 8.7508 9.2484 11.0506 11.6093 11.8335 12.3399 12.3639 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2948 -43.8627 -43.6932 -43.4737 -15.8458 -14.8179 -7.0780 -6.0245 -5.6672 -4.6555 -3.9010 -2.9295 -2.7034 0.2193 0.5625 1.7719 2.7074 6.2425 6.7382 7.1170 7.6722 8.6238 8.6290 9.0336 9.7810 10.4122 10.8829 11.6639 12.5740 12.7126 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3251 -43.8850 -43.7759 -43.5565 -15.2051 -14.3817 -7.2221 -6.3777 -5.7084 -5.1141 -5.0352 -3.1990 -2.5749 0.0643 0.6558 1.8701 2.7497 5.9546 7.4508 7.9086 8.3638 9.1853 9.5497 10.1433 10.4403 10.9345 11.4061 11.7882 11.9081 12.7799 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.3020 -43.8856 -43.7802 -43.4944 -14.9314 -14.1956 -7.1523 -6.7888 -6.0014 -5.4442 -4.9984 -3.4802 -2.2161 -0.1443 0.8673 1.9039 2.8873 5.3665 7.2089 8.7463 9.4386 10.0465 10.4354 10.6538 10.7262 10.9712 11.3647 11.5362 11.5991 12.4700 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3251 -43.8851 -43.7759 -43.5565 -15.2051 -14.3816 -7.2222 -6.3778 -5.7084 -5.1140 -5.0352 -3.1990 -2.5749 0.0643 0.6558 1.8700 2.7497 5.9546 7.4508 7.9087 8.3639 9.1853 9.5497 10.1432 10.4401 10.9345 11.4061 11.7881 11.9081 12.7798 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2948 -43.8627 -43.6932 -43.4737 -15.8457 -14.8178 -7.0780 -6.0245 -5.6672 -4.6556 -3.9011 -2.9294 -2.7034 0.2193 0.5625 1.7719 2.7074 6.2426 6.7382 7.1171 7.6723 8.6238 8.6288 9.0335 9.7810 10.4122 10.8829 11.6639 12.5740 12.7126 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2983 -43.8031 -43.6487 -43.5132 -16.3830 -15.1697 -6.9464 -5.9693 -5.0177 -3.9897 -3.7666 -2.9824 -2.4594 0.4329 0.8871 1.7529 2.4784 5.5383 5.9229 6.6578 7.8065 8.0680 8.1192 8.7507 9.2485 11.0507 11.6094 11.8333 12.3400 12.3640 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2756 -43.7955 -43.6096 -43.4449 -16.6027 -15.3193 -7.0251 -5.6261 -4.5234 -4.1402 -4.0448 -2.6766 -2.3342 0.7428 0.9610 1.3861 2.4897 5.3008 5.6388 6.4336 7.8423 7.9090 8.8976 9.1487 9.8208 10.2347 10.9877 11.2878 11.8603 12.3116 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3433 -43.8967 -43.6887 -43.6556 -15.5474 -14.6172 -7.5321 -6.2190 -6.0233 -4.4968 -3.2566 -3.1510 -2.7954 0.0599 0.4071 2.2585 2.6764 5.7607 7.0824 7.1191 7.5487 7.7169 8.4245 9.0390 10.3026 10.5274 10.9649 11.7796 12.5940 12.6619 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3534 -43.8855 -43.7381 -43.7063 -15.1639 -14.3626 -7.6665 -6.5824 -5.9245 -4.8071 -4.0103 -3.3179 -2.5743 0.0135 0.6006 2.1878 2.6262 5.3488 7.8880 7.9825 8.3639 8.6158 9.1766 9.4879 9.5008 10.6761 10.8671 11.4112 12.0223 12.1928 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.3020 -43.8856 -43.7802 -43.4944 -14.9314 -14.1956 -7.1523 -6.7888 -6.0014 -5.4442 -4.9983 -3.4803 -2.2161 -0.1443 0.8673 1.9039 2.8873 5.3665 7.2089 8.7463 9.4386 10.0465 10.4353 10.6540 10.7264 10.9711 11.3647 11.5361 11.5991 12.4699 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.3020 -43.8856 -43.7802 -43.4944 -14.9313 -14.1956 -7.1523 -6.7888 -6.0014 -5.4442 -4.9984 -3.4802 -2.2161 -0.1443 0.8673 1.9039 2.8873 5.3665 7.2088 8.7464 9.4386 10.0466 10.4354 10.6538 10.7261 10.9712 11.3647 11.5362 11.5991 12.4700 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3534 -43.8855 -43.7382 -43.7063 -15.1639 -14.3625 -7.6665 -6.5824 -5.9245 -4.8072 -4.0104 -3.3178 -2.5743 0.0135 0.6006 2.1877 2.6262 5.3488 7.8880 7.9825 8.3637 8.6156 9.1766 9.4880 9.5009 10.6762 10.8672 11.4113 12.0225 12.1929 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3433 -43.8967 -43.6887 -43.6556 -15.5474 -14.6171 -7.5320 -6.2190 -6.0233 -4.4970 -3.2566 -3.1511 -2.7953 0.0599 0.4071 2.2585 2.6763 5.7608 7.0824 7.1191 7.5485 7.7168 8.4245 9.0391 10.3027 10.5276 10.9646 11.7797 12.5941 12.6621 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2948 -43.8627 -43.6932 -43.4737 -15.8457 -14.8178 -7.0780 -6.0245 -5.6672 -4.6556 -3.9011 -2.9295 -2.7034 0.2193 0.5625 1.7719 2.7074 6.2426 6.7382 7.1171 7.6723 8.6238 8.6289 9.0336 9.7809 10.4122 10.8829 11.6640 12.5741 12.7126 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2948 -43.8627 -43.6932 -43.4737 -15.8458 -14.8179 -7.0780 -6.0245 -5.6672 -4.6555 -3.9010 -2.9295 -2.7035 0.2193 0.5625 1.7719 2.7074 6.2425 6.7382 7.1170 7.6722 8.6238 8.6290 9.0336 9.7810 10.4122 10.8829 11.6638 12.5739 12.7126 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3770 -43.8898 -43.8615 -43.6731 -15.1285 -14.3531 -8.0065 -6.7222 -5.9299 -4.7141 -3.4059 -2.9034 -2.8535 0.1412 0.3602 2.4448 2.7050 4.9763 7.0452 7.3521 7.9003 8.9209 9.5100 9.5620 10.1251 10.5151 10.5174 10.6633 11.6634 11.7348 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3534 -43.8855 -43.7381 -43.7063 -15.1639 -14.3626 -7.6665 -6.5824 -5.9245 -4.8071 -4.0103 -3.3179 -2.5743 0.0135 0.6006 2.1878 2.6262 5.3488 7.8880 7.9826 8.3639 8.6158 9.1767 9.4879 9.5008 10.6760 10.8671 11.4112 12.0223 12.1928 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3251 -43.8850 -43.7759 -43.5565 -15.2051 -14.3817 -7.2222 -6.3777 -5.7084 -5.1141 -5.0352 -3.1990 -2.5749 0.0643 0.6558 1.8700 2.7498 5.9546 7.4508 7.9087 8.3638 9.1853 9.5497 10.1433 10.4403 10.9345 11.4061 11.7882 11.9081 12.7799 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3534 -43.8855 -43.7381 -43.7063 -15.1639 -14.3625 -7.6665 -6.5824 -5.9245 -4.8072 -4.0104 -3.3178 -2.5743 0.0135 0.6006 2.1878 2.6262 5.3488 7.8880 7.9825 8.3637 8.6156 9.1765 9.4880 9.5009 10.6762 10.8672 11.4113 12.0225 12.1929 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3770 -43.8898 -43.8615 -43.6731 -15.1285 -14.3530 -8.0064 -6.7222 -5.9299 -4.7143 -3.4058 -2.9033 -2.8537 0.1412 0.3602 2.4448 2.7049 4.9763 7.0450 7.3519 7.9004 8.9210 9.5102 9.5622 10.1253 10.5148 10.5176 10.6634 11.6635 11.7349 the Fermi energy is -1.1250 ev ! total energy = -189.80630534 Ry estimated scf accuracy < 0.00000003 Ry smearing contrib. (-TS) = 0.00000002 Ry internal energy E=F+TS = -189.80630536 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange total energy = -189.80630974 Ry Harris-Foulkes estimate = -189.80630975 Ry est. exchange err (dexx) = 0.00000440 Ry - averaged Fock potential = 10.38485457 Ry + Fock energy (ACE) = -5.19258898 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2306.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 2.3 total cpu time spent up to now is 2310.1 secs total energy = -189.80631224 Ry estimated scf accuracy < 0.00000166 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2313.5 secs total energy = -189.80631103 Ry estimated scf accuracy < 0.00001123 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6454 magn= -1.0239 atom 2 (R=0.307) charge= 3.9600 magn= 0.1123 atom 3 (R=0.307) charge= 3.9605 magn= 0.1123 total cpu time spent up to now is 2316.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9283 -42.1529 -42.1528 -42.0576 -17.3688 -15.9293 -7.2918 -3.5199 -3.5198 -3.3714 -2.7625 -2.7624 0.9569 2.0339 2.0340 2.6592 2.6594 4.4839 4.7482 5.5844 6.7350 7.0004 8.2888 8.9968 10.1543 10.1546 10.5352 11.4869 12.3432 12.3435 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.8825 -42.1256 -42.0940 -41.9964 -17.1509 -15.7839 -7.1044 -4.1592 -3.8028 -3.4207 -3.0709 -2.7786 0.7427 1.9495 2.3492 2.3664 2.4149 4.8140 5.0544 5.9167 7.2888 7.4913 8.5318 9.7831 9.8356 10.7295 10.8931 11.3397 11.5075 12.3596 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8505 -42.1315 -42.1118 -41.9374 -16.5342 -15.3722 -6.6271 -5.5979 -4.9385 -3.6961 -3.2099 -3.0375 0.1092 2.0303 2.3254 2.3507 2.8497 5.6394 5.9303 6.7251 8.0545 8.1523 8.5721 8.8651 9.4317 11.0605 11.7554 12.0198 12.3320 12.4878 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9043 -42.2803 -42.2080 -41.9983 -15.7291 -14.8327 -7.2618 -6.2291 -5.8100 -4.2204 -3.1498 -3.0215 -0.3770 1.8383 2.6067 2.8445 3.1169 6.0817 7.1281 7.2219 7.6696 7.9374 8.6883 9.0794 10.4487 10.5519 11.1723 11.8959 12.6006 12.7341 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9675 -42.4245 -42.2752 -42.0738 -15.3153 -14.5625 -7.8438 -6.7718 -5.6148 -4.4330 -3.1946 -2.9612 -0.4266 1.8106 2.7073 3.0231 3.1645 5.3221 7.1745 7.7054 7.9686 9.0627 9.5206 9.6506 10.1701 10.5446 10.7389 10.7585 11.7317 11.7677 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8825 -42.1256 -42.0941 -41.9964 -17.1509 -15.7840 -7.1044 -4.1593 -3.8028 -3.4206 -3.0708 -2.7787 0.7427 1.9495 2.3491 2.3663 2.4150 4.8140 5.0544 5.9167 7.2888 7.4913 8.5318 9.7830 9.8356 10.7294 10.8933 11.3396 11.5075 12.3596 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8351 -42.1135 -42.0502 -41.9304 -16.7403 -15.5151 -6.7554 -5.1309 -4.4187 -3.8911 -3.4024 -2.7372 0.3227 1.9653 2.0153 2.4095 2.8899 5.3957 5.6478 6.4980 7.8329 8.5177 8.9834 9.2737 9.8866 10.5520 10.9885 11.3046 12.0344 12.4553 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8443 -42.1989 -42.0960 -41.9286 -16.0165 -15.0301 -6.7098 -5.8674 -5.6491 -4.4386 -3.6792 -2.9372 -0.0903 1.9093 2.3416 2.5632 3.2615 6.3663 6.7447 7.3835 7.9270 8.6127 8.9568 9.0899 9.9146 10.6370 10.9102 11.7915 12.5260 12.8117 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9084 -42.3478 -42.1902 -42.0004 -15.3572 -14.5878 -7.5075 -6.6027 -5.6227 -4.6274 -3.9090 -3.1756 -0.1454 2.0834 2.6186 2.7379 3.2418 5.7688 7.9091 8.1181 8.4334 8.9150 9.3278 9.5210 9.6646 10.7573 10.8664 11.4668 12.0428 12.2699 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9084 -42.3478 -42.1902 -42.0004 -15.3572 -14.5878 -7.5075 -6.6027 -5.6227 -4.6274 -3.9090 -3.1756 -0.1454 2.0834 2.6186 2.7379 3.2418 5.7688 7.9091 8.1181 8.4333 8.9150 9.3279 9.5211 9.6646 10.7573 10.8664 11.4667 12.0428 12.2698 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8443 -42.1989 -42.0961 -41.9286 -16.0164 -15.0300 -6.7099 -5.8674 -5.6492 -4.4386 -3.6791 -2.9371 -0.0904 1.9093 2.3415 2.5632 3.2616 6.3663 6.7447 7.3835 7.9269 8.6127 8.9567 9.0898 9.9147 10.6370 10.9102 11.7913 12.5259 12.8116 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8351 -42.1135 -42.0502 -41.9304 -16.7403 -15.5151 -6.7554 -5.1309 -4.4187 -3.8911 -3.4024 -2.7372 0.3227 1.9652 2.0152 2.4095 2.8900 5.3957 5.6479 6.4980 7.8330 8.5176 8.9834 9.2736 9.8865 10.5519 10.9884 11.3046 12.0344 12.4553 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8825 -42.1256 -42.0940 -41.9964 -17.1509 -15.7839 -7.1044 -4.1592 -3.8028 -3.4207 -3.0709 -2.7786 0.7427 1.9495 2.3491 2.3664 2.4149 4.8140 5.0544 5.9167 7.2888 7.4913 8.5318 9.7832 9.8356 10.7295 10.8930 11.3397 11.5075 12.3596 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8505 -42.1315 -42.1119 -41.9374 -16.5342 -15.3722 -6.6271 -5.5980 -4.9386 -3.6959 -3.2098 -3.0375 0.1091 2.0304 2.3255 2.3507 2.8496 5.6393 5.9302 6.7251 8.0545 8.1524 8.5720 8.8652 9.4317 11.0604 11.7553 12.0199 12.3319 12.4878 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8443 -42.1989 -42.0960 -41.9286 -16.0165 -15.0301 -6.7098 -5.8674 -5.6491 -4.4385 -3.6791 -2.9372 -0.0904 1.9094 2.3416 2.5632 3.2616 6.3663 6.7447 7.3835 7.9269 8.6127 8.9569 9.0899 9.9146 10.6370 10.9102 11.7914 12.5259 12.8116 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8632 -42.2902 -42.1277 -41.9389 -15.4007 -14.6133 -7.0215 -6.3623 -5.5406 -4.9551 -4.9279 -3.1182 0.0400 2.2918 2.4550 2.5267 3.4112 6.4684 7.6756 7.9118 8.4859 9.2594 9.5212 10.1405 10.5908 11.0333 11.4160 11.9153 11.9544 12.7853 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8459 -42.2720 -42.1175 -41.9235 -15.1255 -14.4295 -7.0450 -6.7472 -5.7162 -5.3137 -5.0367 -3.2898 0.2853 2.1907 2.5133 2.8616 3.5329 5.8747 7.4770 8.7431 9.5187 10.0437 10.5222 10.6350 10.8890 10.9947 11.3980 11.5737 11.6391 12.5165 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8632 -42.2902 -42.1278 -41.9389 -15.4007 -14.6133 -7.0215 -6.3624 -5.5406 -4.9551 -4.9278 -3.1182 0.0400 2.2918 2.4550 2.5269 3.4112 6.4683 7.6756 7.9119 8.4859 9.2595 9.5212 10.1404 10.5906 11.0333 11.4160 11.9153 11.9544 12.7852 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8443 -42.1989 -42.0961 -41.9286 -16.0164 -15.0300 -6.7098 -5.8674 -5.6492 -4.4386 -3.6792 -2.9371 -0.0904 1.9093 2.3415 2.5632 3.2616 6.3663 6.7447 7.3836 7.9270 8.6127 8.9567 9.0898 9.9147 10.6370 10.9102 11.7913 12.5259 12.8116 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8505 -42.1315 -42.1118 -41.9374 -16.5342 -15.3722 -6.6271 -5.5979 -4.9385 -3.6961 -3.2099 -3.0375 0.1092 2.0303 2.3255 2.3507 2.8496 5.6394 5.9303 6.7251 8.0545 8.1523 8.5721 8.8651 9.4317 11.0605 11.7554 12.0197 12.3320 12.4878 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8351 -42.1135 -42.0502 -41.9304 -16.7403 -15.5151 -6.7554 -5.1309 -4.4188 -3.8911 -3.4024 -2.7372 0.3227 1.9653 2.0153 2.4095 2.8899 5.3957 5.6478 6.4980 7.8329 8.5177 8.9834 9.2737 9.8865 10.5520 10.9885 11.3046 12.0344 12.4553 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9043 -42.2803 -42.2080 -41.9983 -15.7291 -14.8327 -7.2618 -6.2291 -5.8100 -4.2203 -3.1498 -3.0214 -0.3771 1.8383 2.6067 2.8445 3.1169 6.0816 7.1281 7.2219 7.6696 7.9375 8.6883 9.0794 10.4486 10.5518 11.1725 11.8958 12.6005 12.7339 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9084 -42.3478 -42.1902 -42.0004 -15.3572 -14.5879 -7.5075 -6.6027 -5.6227 -4.6273 -3.9089 -3.1756 -0.1454 2.0834 2.6185 2.7379 3.2419 5.7688 7.9091 8.1181 8.4335 8.9151 9.3279 9.5210 9.6646 10.7572 10.8663 11.4667 12.0427 12.2698 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8459 -42.2721 -42.1175 -41.9235 -15.1255 -14.4296 -7.0450 -6.7471 -5.7162 -5.3137 -5.0367 -3.2898 0.2853 2.1907 2.5133 2.8616 3.5330 5.8747 7.4771 8.7431 9.5186 10.0436 10.5221 10.6351 10.8892 10.9947 11.3980 11.5737 11.6391 12.5164 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8459 -42.2720 -42.1176 -41.9235 -15.1255 -14.4295 -7.0450 -6.7472 -5.7162 -5.3137 -5.0367 -3.2898 0.2853 2.1907 2.5133 2.8616 3.5329 5.8747 7.4770 8.7431 9.5187 10.0437 10.5222 10.6349 10.8889 10.9948 11.3980 11.5738 11.6391 12.5165 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9084 -42.3477 -42.1903 -42.0004 -15.3571 -14.5878 -7.5075 -6.6027 -5.6227 -4.6274 -3.9090 -3.1756 -0.1454 2.0834 2.6186 2.7379 3.2418 5.7688 7.9091 8.1181 8.4333 8.9150 9.3279 9.5211 9.6645 10.7573 10.8664 11.4668 12.0428 12.2699 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9043 -42.2803 -42.2080 -41.9983 -15.7290 -14.8327 -7.2618 -6.2291 -5.8100 -4.2205 -3.1498 -3.0216 -0.3770 1.8383 2.6067 2.8445 3.1169 6.0817 7.1281 7.2219 7.6695 7.9374 8.6883 9.0794 10.4487 10.5520 11.1723 11.8959 12.6006 12.7341 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8443 -42.1989 -42.0960 -41.9286 -16.0165 -15.0301 -6.7098 -5.8674 -5.6491 -4.4386 -3.6792 -2.9371 -0.0904 1.9093 2.3415 2.5632 3.2616 6.3663 6.7447 7.3836 7.9270 8.6127 8.9568 9.0898 9.9146 10.6369 10.9102 11.7915 12.5260 12.8117 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8443 -42.1989 -42.0960 -41.9286 -16.0165 -15.0301 -6.7098 -5.8674 -5.6491 -4.4385 -3.6791 -2.9371 -0.0904 1.9094 2.3415 2.5632 3.2616 6.3663 6.7447 7.3835 7.9269 8.6127 8.9569 9.0899 9.9146 10.6370 10.9102 11.7913 12.5259 12.8116 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9675 -42.4246 -42.2752 -42.0738 -15.3154 -14.5625 -7.8438 -6.7718 -5.6149 -4.4328 -3.1947 -2.9611 -0.4267 1.8105 2.7073 3.0232 3.1646 5.3221 7.1746 7.7055 7.9685 9.0626 9.5205 9.6505 10.1700 10.5445 10.7391 10.7584 11.7316 11.7676 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9084 -42.3478 -42.1902 -42.0004 -15.3572 -14.5879 -7.5075 -6.6027 -5.6227 -4.6273 -3.9089 -3.1756 -0.1454 2.0834 2.6185 2.7379 3.2419 5.7688 7.9091 8.1181 8.4335 8.9151 9.3279 9.5210 9.6646 10.7572 10.8663 11.4667 12.0427 12.2698 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8632 -42.2902 -42.1278 -41.9389 -15.4007 -14.6133 -7.0215 -6.3623 -5.5406 -4.9551 -4.9278 -3.1182 0.0400 2.2918 2.4550 2.5267 3.4112 6.4684 7.6756 7.9118 8.4859 9.2594 9.5212 10.1404 10.5908 11.0333 11.4160 11.9153 11.9544 12.7853 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9084 -42.3477 -42.1902 -42.0004 -15.3572 -14.5878 -7.5075 -6.6027 -5.6227 -4.6274 -3.9090 -3.1756 -0.1454 2.0834 2.6186 2.7379 3.2419 5.7688 7.9091 8.1181 8.4333 8.9150 9.3278 9.5211 9.6646 10.7573 10.8664 11.4668 12.0429 12.2699 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9675 -42.4245 -42.2752 -42.0738 -15.3153 -14.5624 -7.8438 -6.7718 -5.6148 -4.4330 -3.1946 -2.9613 -0.4266 1.8105 2.7073 3.0231 3.1645 5.3221 7.1744 7.7053 7.9686 9.0627 9.5206 9.6507 10.1701 10.5446 10.7388 10.7585 11.7317 11.7677 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.3122 -43.7950 -43.5437 -43.5437 -17.2863 -15.7555 -7.7768 -4.1456 -4.1455 -3.3636 -3.1898 -3.1896 -2.3701 1.8138 1.8139 2.1318 2.1320 4.3700 4.7326 5.4818 6.3138 6.9979 8.1575 8.8543 10.1083 10.1086 10.5376 11.0466 12.3634 12.3638 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.3046 -43.6742 -43.6425 -43.5763 -17.0394 -15.5969 -7.4855 -4.7988 -4.1023 -3.9747 -3.4460 -2.7965 -2.2613 1.3457 1.5092 1.6959 2.0739 4.7023 5.0422 5.8294 7.0656 7.2919 8.4253 9.6315 9.7147 10.7475 10.8535 11.0482 11.3305 12.2680 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2995 -43.8055 -43.6485 -43.5152 -16.3827 -15.1690 -6.9473 -5.9696 -5.0174 -3.9898 -3.7668 -2.9820 -2.4628 0.4300 0.8876 1.7531 2.4786 5.5383 5.9232 6.6578 7.8067 8.0682 8.1187 8.7511 9.2485 11.0509 11.6090 11.8331 12.3401 12.3642 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3446 -43.8982 -43.6921 -43.6553 -15.5471 -14.6166 -7.5318 -6.2188 -6.0239 -4.4970 -3.2561 -3.1508 -2.8005 0.0562 0.4076 2.2585 2.6764 5.7606 7.0825 7.1194 7.5489 7.7171 8.4247 9.0392 10.3027 10.5277 10.9643 11.7799 12.5944 12.6621 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3798 -43.8908 -43.8686 -43.6750 -15.1280 -14.3523 -8.0056 -6.7215 -5.9311 -4.7146 -3.4049 -2.9139 -2.8533 0.1346 0.3635 2.4444 2.7046 4.9765 7.0456 7.3511 7.9007 8.9210 9.5104 9.5623 10.1255 10.5153 10.5178 10.6636 11.6638 11.7352 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3046 -43.6742 -43.6425 -43.5763 -17.0394 -15.5969 -7.4855 -4.7988 -4.1023 -3.9748 -3.4459 -2.7965 -2.2613 1.3456 1.5092 1.6960 2.0739 4.7023 5.0422 5.8294 7.0656 7.2919 8.4253 9.6314 9.7147 10.7474 10.8536 11.0481 11.3303 12.2679 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2766 -43.7984 -43.6094 -43.4457 -16.6025 -15.3188 -7.0256 -5.6254 -4.5234 -4.1402 -4.0481 -2.6759 -2.3354 0.7394 0.9624 1.3858 2.4902 5.3010 5.6390 6.4337 7.8425 7.9089 8.8977 9.1486 9.8211 10.2345 10.9878 11.2880 11.8598 12.3117 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2959 -43.8649 -43.6938 -43.4745 -15.8455 -14.8173 -7.0786 -6.0250 -5.6669 -4.6554 -3.9007 -2.9292 -2.7071 0.2167 0.5634 1.7721 2.7073 6.2425 6.7384 7.1168 7.6723 8.6240 8.6290 9.0339 9.7810 10.4118 10.8831 11.6637 12.5743 12.7126 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3548 -43.8855 -43.7396 -43.7097 -15.1637 -14.3620 -7.6662 -6.5819 -5.9258 -4.8070 -4.0114 -3.3177 -2.5785 0.0084 0.6047 2.1879 2.6259 5.3484 7.8882 7.9825 8.3640 8.6153 9.1765 9.4882 9.5006 10.6762 10.8674 11.4114 12.0227 12.1930 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3548 -43.8856 -43.7396 -43.7097 -15.1637 -14.3620 -7.6662 -6.5819 -5.9258 -4.8070 -4.0113 -3.3177 -2.5785 0.0084 0.6047 2.1879 2.6259 5.3484 7.8882 7.9825 8.3640 8.6153 9.1765 9.4882 9.5007 10.6762 10.8674 11.4114 12.0226 12.1930 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2959 -43.8649 -43.6939 -43.4745 -15.8455 -14.8173 -7.0787 -6.0250 -5.6670 -4.6554 -3.9007 -2.9291 -2.7071 0.2167 0.5635 1.7720 2.7074 6.2425 6.7385 7.1168 7.6723 8.6240 8.6290 9.0338 9.7810 10.4118 10.8831 11.6635 12.5741 12.7126 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2766 -43.7984 -43.6094 -43.4457 -16.6025 -15.3188 -7.0256 -5.6254 -4.5234 -4.1403 -4.0482 -2.6759 -2.3354 0.7395 0.9623 1.3857 2.4902 5.3010 5.6390 6.4338 7.8425 7.9088 8.8978 9.1486 9.8210 10.2344 10.9878 11.2880 11.8599 12.3117 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3046 -43.6742 -43.6425 -43.5763 -17.0394 -15.5969 -7.4855 -4.7987 -4.1024 -3.9748 -3.4460 -2.7965 -2.2613 1.3457 1.5092 1.6959 2.0738 4.7023 5.0422 5.8294 7.0656 7.2919 8.4253 9.6315 9.7147 10.7475 10.8534 11.0482 11.3305 12.2680 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2996 -43.8055 -43.6486 -43.5152 -16.3827 -15.1691 -6.9473 -5.9697 -5.0174 -3.9896 -3.7668 -2.9820 -2.4628 0.4299 0.8876 1.7531 2.4786 5.5383 5.9231 6.6578 7.8068 8.0682 8.1187 8.7511 9.2485 11.0509 11.6089 11.8332 12.3400 12.3641 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2959 -43.8649 -43.6938 -43.4745 -15.8455 -14.8173 -7.0787 -6.0250 -5.6670 -4.6553 -3.9007 -2.9292 -2.7071 0.2167 0.5635 1.7721 2.7074 6.2424 6.7384 7.1167 7.6723 8.6240 8.6291 9.0339 9.7810 10.4118 10.8830 11.6636 12.5742 12.7126 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3264 -43.8850 -43.7785 -43.5585 -15.2048 -14.3811 -7.2222 -6.3773 -5.7087 -5.1148 -5.0347 -3.1991 -2.5797 0.0608 0.6582 1.8704 2.7494 5.9541 7.4507 7.9089 8.3637 9.1853 9.5499 10.1437 10.4402 10.9344 11.4064 11.7883 11.9081 12.7802 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.3031 -43.8876 -43.7816 -43.4949 -14.9311 -14.1950 -7.1518 -6.7885 -6.0033 -5.4441 -4.9979 -3.4803 -2.2196 -0.1448 0.8667 1.9040 2.8872 5.3656 7.2086 8.7465 9.4387 10.0468 10.4353 10.6540 10.7258 10.9714 11.3649 11.5364 11.5992 12.4701 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3264 -43.8850 -43.7785 -43.5585 -15.2048 -14.3810 -7.2223 -6.3773 -5.7087 -5.1147 -5.0347 -3.1990 -2.5797 0.0609 0.6582 1.8704 2.7494 5.9540 7.4507 7.9089 8.3638 9.1853 9.5499 10.1436 10.4400 10.9344 11.4064 11.7882 11.9081 12.7802 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2959 -43.8649 -43.6939 -43.4745 -15.8455 -14.8173 -7.0787 -6.0250 -5.6670 -4.6554 -3.9007 -2.9291 -2.7071 0.2167 0.5635 1.7720 2.7074 6.2425 6.7385 7.1168 7.6723 8.6240 8.6289 9.0338 9.7810 10.4118 10.8831 11.6636 12.5742 12.7126 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2995 -43.8055 -43.6485 -43.5152 -16.3827 -15.1690 -6.9473 -5.9696 -5.0174 -3.9898 -3.7668 -2.9820 -2.4628 0.4300 0.8876 1.7531 2.4786 5.5383 5.9232 6.6578 7.8067 8.0682 8.1188 8.7510 9.2485 11.0509 11.6090 11.8330 12.3401 12.3642 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2766 -43.7984 -43.6094 -43.4457 -16.6025 -15.3188 -7.0256 -5.6254 -4.5234 -4.1402 -4.0481 -2.6759 -2.3354 0.7394 0.9624 1.3858 2.4902 5.3010 5.6390 6.4338 7.8425 7.9089 8.8977 9.1486 9.8210 10.2345 10.9878 11.2880 11.8598 12.3117 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3446 -43.8982 -43.6921 -43.6553 -15.5471 -14.6166 -7.5318 -6.2188 -6.0239 -4.4968 -3.2562 -3.1507 -2.8006 0.0562 0.4077 2.2585 2.6765 5.7605 7.0825 7.1193 7.5490 7.7172 8.4247 9.0392 10.3026 10.5276 10.9646 11.7798 12.5942 12.6620 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3548 -43.8855 -43.7396 -43.7097 -15.1637 -14.3621 -7.6662 -6.5819 -5.9258 -4.8069 -4.0113 -3.3178 -2.5785 0.0084 0.6046 2.1880 2.6259 5.3484 7.8882 7.9825 8.3642 8.6154 9.1766 9.4881 9.5006 10.6761 10.8673 11.4113 12.0226 12.1929 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.3031 -43.8876 -43.7816 -43.4949 -14.9312 -14.1951 -7.1518 -6.7885 -6.0033 -5.4441 -4.9979 -3.4803 -2.2196 -0.1448 0.8667 1.9040 2.8872 5.3656 7.2087 8.7465 9.4387 10.0468 10.4352 10.6542 10.7260 10.9713 11.3649 11.5363 11.5992 12.4701 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.3031 -43.8876 -43.7816 -43.4949 -14.9311 -14.1950 -7.1518 -6.7885 -6.0033 -5.4441 -4.9979 -3.4803 -2.2196 -0.1448 0.8667 1.9040 2.8872 5.3656 7.2086 8.7465 9.4387 10.0468 10.4353 10.6540 10.7258 10.9714 11.3649 11.5364 11.5993 12.4701 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3548 -43.8856 -43.7396 -43.7097 -15.1637 -14.3620 -7.6662 -6.5819 -5.9258 -4.8070 -4.0114 -3.3177 -2.5785 0.0084 0.6047 2.1879 2.6259 5.3484 7.8882 7.9825 8.3640 8.6153 9.1765 9.4882 9.5007 10.6762 10.8675 11.4114 12.0227 12.1930 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3446 -43.8982 -43.6920 -43.6553 -15.5471 -14.6166 -7.5318 -6.2188 -6.0239 -4.4970 -3.2561 -3.1508 -2.8005 0.0562 0.4076 2.2585 2.6764 5.7606 7.0825 7.1194 7.5488 7.7171 8.4247 9.0393 10.3027 10.5277 10.9643 11.7799 12.5944 12.6622 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2959 -43.8649 -43.6938 -43.4745 -15.8455 -14.8173 -7.0787 -6.0250 -5.6669 -4.6555 -3.9007 -2.9292 -2.7071 0.2167 0.5634 1.7720 2.7074 6.2425 6.7384 7.1168 7.6723 8.6240 8.6290 9.0339 9.7810 10.4118 10.8831 11.6637 12.5743 12.7126 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2959 -43.8649 -43.6938 -43.4745 -15.8455 -14.8173 -7.0787 -6.0250 -5.6670 -4.6553 -3.9006 -2.9292 -2.7071 0.2167 0.5635 1.7720 2.7074 6.2424 6.7384 7.1167 7.6723 8.6240 8.6291 9.0339 9.7810 10.4119 10.8830 11.6635 12.5741 12.7125 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3798 -43.8908 -43.8686 -43.6750 -15.1280 -14.3523 -8.0056 -6.7215 -5.9311 -4.7144 -3.4050 -2.9139 -2.8531 0.1346 0.3635 2.4445 2.7046 4.9765 7.0457 7.3512 7.9006 8.9209 9.5103 9.5622 10.1254 10.5155 10.5177 10.6635 11.6637 11.7351 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3548 -43.8855 -43.7396 -43.7097 -15.1637 -14.3621 -7.6662 -6.5819 -5.9258 -4.8069 -4.0113 -3.3178 -2.5785 0.0084 0.6047 2.1879 2.6260 5.3484 7.8882 7.9826 8.3642 8.6154 9.1766 9.4881 9.5006 10.6761 10.8673 11.4113 12.0226 12.1929 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3264 -43.8850 -43.7785 -43.5585 -15.2048 -14.3811 -7.2222 -6.3773 -5.7087 -5.1148 -5.0347 -3.1990 -2.5797 0.0608 0.6582 1.8704 2.7494 5.9541 7.4507 7.9089 8.3638 9.1853 9.5499 10.1437 10.4402 10.9344 11.4064 11.7882 11.9081 12.7802 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3548 -43.8855 -43.7396 -43.7097 -15.1637 -14.3620 -7.6662 -6.5819 -5.9258 -4.8070 -4.0114 -3.3177 -2.5785 0.0084 0.6047 2.1879 2.6259 5.3484 7.8882 7.9825 8.3640 8.6153 9.1764 9.4882 9.5006 10.6763 10.8675 11.4114 12.0227 12.1931 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3798 -43.8908 -43.8686 -43.6750 -15.1280 -14.3522 -8.0056 -6.7215 -5.9311 -4.7146 -3.4049 -2.9138 -2.8533 0.1346 0.3635 2.4445 2.7045 4.9765 7.0455 7.3510 7.9007 8.9210 9.5105 9.5624 10.1255 10.5152 10.5178 10.6636 11.6638 11.7352 the Fermi energy is -1.1276 ev ! total energy = -189.80631244 Ry estimated scf accuracy < 0.00000053 Ry smearing contrib. (-TS) = 0.00000002 Ry internal energy E=F+TS = -189.80631246 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -189.80631460 Ry Harris-Foulkes estimate = -189.80631508 Ry est. exchange err (dexx) = 0.00000216 Ry - averaged Fock potential = 10.38542902 Ry + Fock energy (ACE) = -5.19284220 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2588.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 2.6 total cpu time spent up to now is 2592.5 secs total energy = -189.80630283 Ry estimated scf accuracy < 0.00001876 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2596.0 secs total energy = -189.80628060 Ry estimated scf accuracy < 0.00031197 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6453 magn= -1.0246 atom 2 (R=0.307) charge= 3.9604 magn= 0.1125 atom 3 (R=0.307) charge= 3.9604 magn= 0.1125 total cpu time spent up to now is 2599.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9258 -42.1523 -42.1522 -42.0515 -17.3692 -15.9297 -7.2920 -3.5204 -3.5203 -3.3718 -2.7613 -2.7611 0.9599 2.0352 2.0353 2.6587 2.6589 4.4840 4.7482 5.5845 6.7344 7.0004 8.2890 8.9969 10.1542 10.1545 10.5352 11.4874 12.3432 12.3436 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.8801 -42.1251 -42.0936 -41.9904 -17.1512 -15.7842 -7.1045 -4.1597 -3.8025 -3.4211 -3.0698 -2.7786 0.7452 1.9511 2.3506 2.3666 2.4144 4.8142 5.0544 5.9169 7.2888 7.4908 8.5319 9.7831 9.8358 10.7294 10.8930 11.3397 11.5081 12.3595 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8482 -42.1311 -42.1115 -41.9316 -16.5344 -15.3724 -6.6272 -5.5983 -4.9382 -3.6952 -3.2103 -3.0376 0.1102 2.0299 2.3271 2.3525 2.8512 5.6395 5.9303 6.7251 8.0545 8.1523 8.5718 8.8653 9.4319 11.0605 11.7557 12.0195 12.3319 12.4877 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9019 -42.2798 -42.2075 -41.9922 -15.7295 -14.8330 -7.2621 -6.2291 -5.8103 -4.2196 -3.1496 -3.0220 -0.3765 1.8379 2.6094 2.8464 3.1187 6.0817 7.1281 7.2218 7.6698 7.9375 8.6885 9.0796 10.4488 10.5520 11.1720 11.8957 12.6006 12.7341 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9650 -42.4239 -42.2746 -42.0676 -15.3158 -14.5629 -7.8441 -6.7719 -5.6151 -4.4321 -3.1943 -2.9618 -0.4262 1.8103 2.7103 3.0252 3.1665 5.3220 7.1747 7.7055 7.9688 9.0628 9.5206 9.6507 10.1701 10.5446 10.7385 10.7584 11.7317 11.7676 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8801 -42.1250 -42.0936 -41.9904 -17.1512 -15.7842 -7.1045 -4.1598 -3.8025 -3.4211 -3.0697 -2.7786 0.7452 1.9512 2.3506 2.3665 2.4145 4.8141 5.0544 5.9169 7.2888 7.4908 8.5319 9.7830 9.8358 10.7294 10.8931 11.3396 11.5081 12.3595 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8329 -42.1131 -42.0499 -41.9246 -16.7406 -15.5153 -6.7555 -5.1313 -4.4184 -3.8904 -3.4028 -2.7372 0.3241 1.9670 2.0150 2.4107 2.8915 5.3958 5.6478 6.4981 7.8329 8.5171 8.9834 9.2736 9.8866 10.5525 10.9885 11.3047 12.0344 12.4552 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8420 -42.1985 -42.0957 -41.9227 -16.0167 -15.0303 -6.7100 -5.8677 -5.6489 -4.4380 -3.6795 -2.9371 -0.0898 1.9090 2.3433 2.5656 3.2634 6.3663 6.7447 7.3835 7.9269 8.6126 8.9567 9.0900 9.9146 10.6370 10.9103 11.7915 12.5259 12.8116 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9060 -42.3472 -42.1898 -41.9943 -15.3576 -14.5882 -7.5078 -6.6027 -5.6230 -4.6269 -3.9094 -3.1753 -0.1452 2.0835 2.6212 2.7398 3.2439 5.7687 7.9092 8.1180 8.4335 8.9150 9.3276 9.5211 9.6647 10.7573 10.8664 11.4668 12.0429 12.2698 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9060 -42.3472 -42.1898 -41.9943 -15.3576 -14.5882 -7.5078 -6.6027 -5.6229 -4.6269 -3.9093 -3.1753 -0.1452 2.0835 2.6213 2.7398 3.2439 5.7686 7.9092 8.1180 8.4335 8.9150 9.3277 9.5211 9.6646 10.7573 10.8664 11.4668 12.0428 12.2698 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8420 -42.1985 -42.0957 -41.9227 -16.0167 -15.0303 -6.7101 -5.8677 -5.6490 -4.4380 -3.6794 -2.9371 -0.0899 1.9090 2.3432 2.5656 3.2634 6.3663 6.7447 7.3835 7.9269 8.6126 8.9566 9.0900 9.9147 10.6370 10.9103 11.7914 12.5258 12.8116 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8329 -42.1131 -42.0499 -41.9246 -16.7406 -15.5153 -6.7555 -5.1313 -4.4184 -3.8905 -3.4028 -2.7372 0.3241 1.9669 2.0150 2.4108 2.8915 5.3959 5.6479 6.4981 7.8330 8.5171 8.9834 9.2735 9.8866 10.5524 10.9884 11.3047 12.0345 12.4552 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8801 -42.1251 -42.0936 -41.9904 -17.1512 -15.7842 -7.1045 -4.1597 -3.8025 -3.4212 -3.0698 -2.7786 0.7452 1.9512 2.3505 2.3666 2.4144 4.8142 5.0544 5.9169 7.2888 7.4908 8.5320 9.7831 9.8358 10.7294 10.8929 11.3397 11.5081 12.3595 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8482 -42.1311 -42.1115 -41.9316 -16.5345 -15.3724 -6.6272 -5.5984 -4.9383 -3.6951 -3.2102 -3.0376 0.1102 2.0299 2.3272 2.3524 2.8512 5.6395 5.9302 6.7251 8.0545 8.1524 8.5717 8.8654 9.4319 11.0605 11.7556 12.0197 12.3318 12.4877 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8420 -42.1985 -42.0957 -41.9227 -16.0168 -15.0303 -6.7100 -5.8677 -5.6490 -4.4379 -3.6794 -2.9371 -0.0898 1.9090 2.3433 2.5656 3.2634 6.3663 6.7447 7.3835 7.9269 8.6126 8.9568 9.0900 9.9146 10.6370 10.9103 11.7914 12.5258 12.8115 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8609 -42.2898 -42.1274 -41.9330 -15.4010 -14.6136 -7.0217 -6.3622 -5.5409 -4.9547 -4.9281 -3.1180 0.0401 2.2928 2.4568 2.5286 3.4133 6.4682 7.6753 7.9118 8.4859 9.2594 9.5211 10.1406 10.5908 11.0333 11.4160 11.9153 11.9545 12.7854 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8436 -42.2717 -42.1172 -41.9177 -15.1258 -14.4298 -7.0452 -6.7470 -5.7164 -5.3140 -5.0367 -3.2894 0.2849 2.1945 2.5150 2.8612 3.5350 5.8744 7.4769 8.7431 9.5185 10.0437 10.5222 10.6349 10.8890 10.9948 11.3981 11.5737 11.6392 12.5164 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8609 -42.2898 -42.1275 -41.9330 -15.4010 -14.6135 -7.0218 -6.3623 -5.5409 -4.9547 -4.9280 -3.1179 0.0400 2.2928 2.4567 2.5287 3.4133 6.4682 7.6753 7.9119 8.4859 9.2595 9.5211 10.1405 10.5906 11.0334 11.4161 11.9153 11.9545 12.7853 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8420 -42.1985 -42.0957 -41.9227 -16.0167 -15.0303 -6.7101 -5.8677 -5.6490 -4.4380 -3.6794 -2.9371 -0.0899 1.9090 2.3432 2.5656 3.2634 6.3663 6.7447 7.3835 7.9269 8.6126 8.9566 9.0899 9.9146 10.6370 10.9103 11.7914 12.5258 12.8116 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8482 -42.1311 -42.1115 -41.9316 -16.5344 -15.3724 -6.6272 -5.5983 -4.9383 -3.6952 -3.2103 -3.0376 0.1102 2.0298 2.3271 2.3525 2.8512 5.6395 5.9303 6.7251 8.0545 8.1523 8.5718 8.8653 9.4319 11.0605 11.7557 12.0195 12.3319 12.4877 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8329 -42.1131 -42.0499 -41.9246 -16.7406 -15.5153 -6.7555 -5.1313 -4.4185 -3.8904 -3.4028 -2.7372 0.3241 1.9670 2.0150 2.4107 2.8915 5.3958 5.6479 6.4981 7.8329 8.5171 8.9834 9.2736 9.8866 10.5525 10.9885 11.3047 12.0344 12.4552 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9019 -42.2798 -42.2075 -41.9922 -15.7295 -14.8331 -7.2621 -6.2291 -5.8103 -4.2194 -3.1497 -3.0219 -0.3765 1.8379 2.6093 2.8464 3.1188 6.0816 7.1280 7.2218 7.6699 7.9375 8.6885 9.0795 10.4487 10.5519 11.1722 11.8956 12.6005 12.7340 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9060 -42.3472 -42.1897 -41.9943 -15.3576 -14.5882 -7.5078 -6.6027 -5.6230 -4.6267 -3.9093 -3.1754 -0.1452 2.0835 2.6212 2.7398 3.2440 5.7686 7.9091 8.1180 8.4336 8.9151 9.3277 9.5211 9.6646 10.7572 10.8663 11.4667 12.0428 12.2697 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8436 -42.2717 -42.1172 -41.9177 -15.1258 -14.4298 -7.0452 -6.7470 -5.7164 -5.3140 -5.0366 -3.2894 0.2849 2.1944 2.5150 2.8612 3.5351 5.8744 7.4770 8.7431 9.5185 10.0437 10.5221 10.6350 10.8892 10.9947 11.3981 11.5737 11.6392 12.5164 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8436 -42.2716 -42.1172 -41.9177 -15.1258 -14.4298 -7.0452 -6.7470 -5.7164 -5.3140 -5.0367 -3.2894 0.2849 2.1945 2.5150 2.8612 3.5350 5.8744 7.4769 8.7431 9.5186 10.0437 10.5222 10.6349 10.8890 10.9948 11.3981 11.5738 11.6392 12.5165 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9060 -42.3472 -42.1898 -41.9943 -15.3575 -14.5881 -7.5078 -6.6027 -5.6229 -4.6269 -3.9094 -3.1753 -0.1452 2.0835 2.6213 2.7398 3.2439 5.7687 7.9092 8.1180 8.4334 8.9150 9.3277 9.5212 9.6646 10.7573 10.8664 11.4668 12.0429 12.2698 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9019 -42.2798 -42.2075 -41.9922 -15.7294 -14.8330 -7.2621 -6.2291 -5.8102 -4.2196 -3.1496 -3.0221 -0.3765 1.8379 2.6094 2.8464 3.1187 6.0817 7.1281 7.2218 7.6698 7.9374 8.6885 9.0796 10.4488 10.5520 11.1719 11.8958 12.6006 12.7341 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8420 -42.1985 -42.0957 -41.9227 -16.0167 -15.0303 -6.7100 -5.8677 -5.6490 -4.4380 -3.6795 -2.9371 -0.0898 1.9090 2.3433 2.5656 3.2634 6.3663 6.7447 7.3835 7.9269 8.6126 8.9567 9.0900 9.9146 10.6370 10.9103 11.7915 12.5259 12.8116 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8420 -42.1985 -42.0957 -41.9227 -16.0168 -15.0303 -6.7100 -5.8677 -5.6490 -4.4379 -3.6794 -2.9371 -0.0899 1.9090 2.3433 2.5656 3.2634 6.3663 6.7447 7.3835 7.9269 8.6126 8.9568 9.0900 9.9146 10.6370 10.9103 11.7914 12.5258 12.8115 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9650 -42.4239 -42.2745 -42.0676 -15.3158 -14.5630 -7.8442 -6.7719 -5.6152 -4.4319 -3.1943 -2.9616 -0.4263 1.8102 2.7103 3.0252 3.1665 5.3220 7.1748 7.7056 7.9687 9.0627 9.5205 9.6506 10.1700 10.5445 10.7387 10.7584 11.7316 11.7675 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9060 -42.3472 -42.1897 -41.9943 -15.3576 -14.5882 -7.5078 -6.6027 -5.6230 -4.6267 -3.9092 -3.1753 -0.1452 2.0835 2.6212 2.7398 3.2440 5.7686 7.9091 8.1180 8.4336 8.9151 9.3277 9.5211 9.6646 10.7572 10.8663 11.4667 12.0428 12.2697 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8609 -42.2898 -42.1274 -41.9330 -15.4010 -14.6135 -7.0217 -6.3622 -5.5409 -4.9547 -4.9281 -3.1180 0.0400 2.2928 2.4567 2.5286 3.4133 6.4682 7.6753 7.9118 8.4859 9.2594 9.5211 10.1405 10.5907 11.0333 11.4160 11.9153 11.9545 12.7854 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9060 -42.3472 -42.1898 -41.9943 -15.3575 -14.5882 -7.5078 -6.6027 -5.6229 -4.6269 -3.9094 -3.1753 -0.1452 2.0835 2.6213 2.7398 3.2439 5.7687 7.9092 8.1180 8.4335 8.9150 9.3276 9.5212 9.6646 10.7573 10.8664 11.4668 12.0429 12.2699 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9650 -42.4239 -42.2746 -42.0676 -15.3158 -14.5629 -7.8441 -6.7719 -5.6151 -4.4321 -3.1943 -2.9618 -0.4262 1.8102 2.7103 3.0252 3.1665 5.3220 7.1747 7.7054 7.9688 9.0628 9.5206 9.6507 10.1701 10.5446 10.7384 10.7585 11.7317 11.7676 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.3126 -43.7986 -43.5432 -43.5432 -17.2856 -15.7549 -7.7780 -4.1440 -4.1439 -3.3626 -3.1893 -3.1892 -2.3804 1.8142 1.8143 2.1337 2.1338 4.3699 4.7327 5.4819 6.3150 6.9980 8.1571 8.8549 10.1087 10.1090 10.5377 11.0456 12.3639 12.3643 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.3040 -43.6737 -43.6438 -43.5742 -17.0390 -15.5965 -7.4867 -4.7968 -4.1015 -3.9743 -3.4453 -2.7959 -2.2662 1.3467 1.5099 1.6972 2.0745 4.7021 5.0423 5.8294 7.0663 7.2920 8.4251 9.6317 9.7150 10.7475 10.8537 11.0477 11.3308 12.2684 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2988 -43.8054 -43.6467 -43.5155 -16.3824 -15.1686 -6.9475 -5.9694 -5.0168 -3.9891 -3.7661 -2.9817 -2.4644 0.4287 0.8887 1.7541 2.4793 5.5382 5.9232 6.6578 7.8075 8.0683 8.1187 8.7515 9.2486 11.0510 11.6089 11.8333 12.3403 12.3643 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3439 -43.8975 -43.6930 -43.6533 -15.5467 -14.6162 -7.5312 -6.2184 -6.0240 -4.4963 -3.2556 -3.1501 -2.8034 0.0548 0.4090 2.2594 2.6772 5.7607 7.0826 7.1195 7.5492 7.7176 8.4250 9.0394 10.3028 10.5278 10.9645 11.7801 12.5945 12.6622 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3800 -43.8900 -43.8715 -43.6747 -15.1275 -14.3517 -8.0048 -6.7209 -5.9315 -4.7141 -3.4041 -2.9195 -2.8528 0.1317 0.3666 2.4451 2.7050 4.9769 7.0461 7.3508 7.9009 8.9211 9.5105 9.5624 10.1256 10.5158 10.5179 10.6637 11.6640 11.7353 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3040 -43.6737 -43.6438 -43.5742 -17.0390 -15.5965 -7.4867 -4.7969 -4.1014 -3.9743 -3.4452 -2.7959 -2.2662 1.3466 1.5099 1.6973 2.0745 4.7021 5.0423 5.8293 7.0663 7.2920 8.4251 9.6316 9.7150 10.7475 10.8539 11.0477 11.3307 12.2683 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2757 -43.7987 -43.6074 -43.4451 -16.6022 -15.3184 -7.0256 -5.6241 -4.5230 -4.1396 -4.0499 -2.6754 -2.3355 0.7377 0.9641 1.3864 2.4912 5.3010 5.6390 6.4338 7.8426 7.9095 8.8978 9.1488 9.8214 10.2347 10.9880 11.2882 11.8596 12.3120 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2950 -43.8647 -43.6925 -43.4739 -15.8452 -14.8169 -7.0786 -6.0251 -5.6665 -4.6548 -3.9000 -2.9288 -2.7088 0.2159 0.5651 1.7730 2.7081 6.2424 6.7385 7.1169 7.6724 8.6242 8.6294 9.0341 9.7811 10.4118 10.8833 11.6637 12.5744 12.7127 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3541 -43.8839 -43.7389 -43.7107 -15.1634 -14.3617 -7.6657 -6.5813 -5.9263 -4.8064 -4.0118 -3.3174 -2.5805 0.0059 0.6089 2.1888 2.6266 5.3485 7.8883 7.9826 8.3643 8.6153 9.1766 9.4883 9.5006 10.6763 10.8675 11.4114 12.0228 12.1931 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3541 -43.8839 -43.7389 -43.7107 -15.1634 -14.3616 -7.6657 -6.5813 -5.9263 -4.8064 -4.0117 -3.3174 -2.5805 0.0059 0.6089 2.1888 2.6266 5.3485 7.8884 7.9826 8.3643 8.6154 9.1766 9.4883 9.5006 10.6763 10.8675 11.4114 12.0227 12.1931 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2950 -43.8647 -43.6925 -43.4739 -15.8451 -14.8169 -7.0786 -6.0250 -5.6665 -4.6548 -3.9000 -2.9288 -2.7088 0.2159 0.5651 1.7729 2.7082 6.2424 6.7385 7.1169 7.6724 8.6242 8.6293 9.0341 9.7812 10.4118 10.8832 11.6635 12.5743 12.7126 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2757 -43.7987 -43.6074 -43.4451 -16.6021 -15.3184 -7.0256 -5.6241 -4.5230 -4.1397 -4.0499 -2.6753 -2.3354 0.7378 0.9641 1.3864 2.4912 5.3010 5.6391 6.4338 7.8426 7.9095 8.8978 9.1487 9.8213 10.2346 10.9879 11.2882 11.8597 12.3120 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3040 -43.6737 -43.6438 -43.5742 -17.0390 -15.5965 -7.4867 -4.7968 -4.1015 -3.9743 -3.4453 -2.7959 -2.2662 1.3467 1.5099 1.6972 2.0745 4.7021 5.0423 5.8294 7.0663 7.2920 8.4251 9.6318 9.7150 10.7475 10.8537 11.0477 11.3308 12.2684 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2988 -43.8055 -43.6467 -43.5155 -16.3824 -15.1686 -6.9475 -5.9694 -5.0169 -3.9890 -3.7660 -2.9817 -2.4644 0.4287 0.8887 1.7541 2.4793 5.5382 5.9232 6.6578 7.8075 8.0683 8.1187 8.7515 9.2486 11.0510 11.6088 11.8334 12.3402 12.3642 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2950 -43.8647 -43.6925 -43.4739 -15.8452 -14.8169 -7.0786 -6.0251 -5.6665 -4.6547 -3.8999 -2.9288 -2.7088 0.2159 0.5651 1.7730 2.7081 6.2424 6.7385 7.1169 7.6724 8.6242 8.6295 9.0342 9.7811 10.4118 10.8832 11.6636 12.5743 12.7126 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3257 -43.8832 -43.7785 -43.5587 -15.2045 -14.3807 -7.2219 -6.3766 -5.7087 -5.1150 -5.0340 -3.1988 -2.5820 0.0593 0.6613 1.8715 2.7501 5.9542 7.4509 7.9090 8.3637 9.1852 9.5500 10.1441 10.4404 10.9344 11.4065 11.7885 11.9083 12.7806 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.3022 -43.8872 -43.7809 -43.4941 -14.9308 -14.1946 -7.1511 -6.7879 -6.0042 -5.4437 -4.9975 -3.4799 -2.2209 -0.1444 0.8680 1.9049 2.8880 5.3654 7.2087 8.7467 9.4389 10.0469 10.4352 10.6542 10.7256 10.9715 11.3651 11.5365 11.5994 12.4702 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3257 -43.8832 -43.7786 -43.5587 -15.2044 -14.3806 -7.2220 -6.3767 -5.7086 -5.1149 -5.0341 -3.1988 -2.5821 0.0593 0.6613 1.8714 2.7501 5.9542 7.4509 7.9090 8.3638 9.1853 9.5500 10.1439 10.4401 10.9344 11.4065 11.7884 11.9083 12.7805 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2950 -43.8647 -43.6925 -43.4739 -15.8451 -14.8168 -7.0786 -6.0250 -5.6665 -4.6548 -3.9000 -2.9288 -2.7088 0.2159 0.5651 1.7729 2.7082 6.2425 6.7385 7.1169 7.6724 8.6242 8.6293 9.0341 9.7812 10.4118 10.8832 11.6635 12.5743 12.7127 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2988 -43.8055 -43.6467 -43.5155 -16.3823 -15.1686 -6.9475 -5.9694 -5.0168 -3.9892 -3.7661 -2.9816 -2.4644 0.4287 0.8886 1.7541 2.4793 5.5382 5.9232 6.6578 7.8075 8.0683 8.1188 8.7515 9.2486 11.0510 11.6089 11.8332 12.3403 12.3643 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2757 -43.7987 -43.6074 -43.4451 -16.6022 -15.3184 -7.0256 -5.6241 -4.5230 -4.1396 -4.0499 -2.6753 -2.3355 0.7377 0.9641 1.3864 2.4912 5.3010 5.6391 6.4338 7.8426 7.9095 8.8978 9.1488 9.8213 10.2346 10.9880 11.2882 11.8596 12.3120 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3439 -43.8976 -43.6930 -43.6533 -15.5468 -14.6162 -7.5312 -6.2184 -6.0240 -4.4962 -3.2557 -3.1500 -2.8034 0.0547 0.4090 2.2595 2.6772 5.7607 7.0826 7.1195 7.5493 7.7176 8.4249 9.0393 10.3027 10.5277 10.9647 11.7800 12.5943 12.6621 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3541 -43.8839 -43.7389 -43.7107 -15.1635 -14.3617 -7.6657 -6.5812 -5.9264 -4.8063 -4.0117 -3.3175 -2.5805 0.0059 0.6089 2.1889 2.6267 5.3485 7.8883 7.9827 8.3645 8.6154 9.1766 9.4883 9.5005 10.6762 10.8674 11.4113 12.0227 12.1930 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.3022 -43.8871 -43.7809 -43.4941 -14.9308 -14.1947 -7.1511 -6.7879 -6.0043 -5.4437 -4.9974 -3.4800 -2.2210 -0.1444 0.8680 1.9050 2.8880 5.3654 7.2088 8.7466 9.4388 10.0469 10.4352 10.6544 10.7258 10.9714 11.3651 11.5364 11.5994 12.4702 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.3022 -43.8872 -43.7809 -43.4941 -14.9308 -14.1946 -7.1511 -6.7879 -6.0042 -5.4437 -4.9975 -3.4799 -2.2209 -0.1444 0.8680 1.9049 2.8880 5.3654 7.2087 8.7467 9.4389 10.0469 10.4352 10.6542 10.7256 10.9715 11.3650 11.5365 11.5994 12.4702 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3541 -43.8839 -43.7389 -43.7107 -15.1634 -14.3616 -7.6657 -6.5813 -5.9263 -4.8064 -4.0118 -3.3174 -2.5805 0.0059 0.6089 2.1888 2.6266 5.3485 7.8884 7.9826 8.3643 8.6153 9.1766 9.4884 9.5006 10.6763 10.8675 11.4114 12.0228 12.1931 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3439 -43.8975 -43.6930 -43.6533 -15.5467 -14.6162 -7.5312 -6.2184 -6.0239 -4.4963 -3.2556 -3.1501 -2.8034 0.0548 0.4090 2.2594 2.6772 5.7608 7.0826 7.1195 7.5492 7.7176 8.4250 9.0394 10.3028 10.5278 10.9644 11.7801 12.5945 12.6622 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2950 -43.8647 -43.6925 -43.4739 -15.8451 -14.8169 -7.0786 -6.0250 -5.6665 -4.6548 -3.9000 -2.9288 -2.7088 0.2159 0.5651 1.7730 2.7081 6.2424 6.7385 7.1169 7.6724 8.6242 8.6293 9.0341 9.7811 10.4117 10.8833 11.6637 12.5744 12.7127 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2950 -43.8647 -43.6925 -43.4739 -15.8452 -14.8169 -7.0786 -6.0251 -5.6665 -4.6547 -3.8999 -2.9288 -2.7088 0.2159 0.5651 1.7730 2.7082 6.2424 6.7385 7.1168 7.6724 8.6242 8.6295 9.0342 9.7812 10.4118 10.8832 11.6635 12.5743 12.7126 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3800 -43.8900 -43.8715 -43.6747 -15.1276 -14.3518 -8.0048 -6.7209 -5.9315 -4.7140 -3.4042 -2.9196 -2.8527 0.1317 0.3665 2.4451 2.7050 4.9769 7.0462 7.3509 7.9009 8.9210 9.5104 9.5623 10.1255 10.5160 10.5178 10.6636 11.6639 11.7353 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3541 -43.8839 -43.7389 -43.7107 -15.1634 -14.3617 -7.6657 -6.5813 -5.9264 -4.8063 -4.0117 -3.3175 -2.5805 0.0059 0.6089 2.1888 2.6267 5.3485 7.8883 7.9827 8.3645 8.6154 9.1767 9.4883 9.5006 10.6762 10.8674 11.4113 12.0227 12.1930 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3257 -43.8832 -43.7785 -43.5587 -15.2044 -14.3807 -7.2219 -6.3766 -5.7086 -5.1150 -5.0340 -3.1988 -2.5821 0.0593 0.6613 1.8715 2.7501 5.9542 7.4509 7.9090 8.3638 9.1853 9.5500 10.1440 10.4403 10.9344 11.4065 11.7884 11.9083 12.7805 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3541 -43.8839 -43.7389 -43.7107 -15.1634 -14.3617 -7.6657 -6.5813 -5.9263 -4.8064 -4.0118 -3.3174 -2.5805 0.0059 0.6089 2.1888 2.6267 5.3486 7.8884 7.9826 8.3643 8.6153 9.1765 9.4884 9.5006 10.6763 10.8675 11.4114 12.0228 12.1931 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3800 -43.8900 -43.8715 -43.6747 -15.1275 -14.3517 -8.0048 -6.7209 -5.9315 -4.7142 -3.4041 -2.9195 -2.8529 0.1317 0.3666 2.4451 2.7050 4.9769 7.0460 7.3508 7.9010 8.9211 9.5106 9.5624 10.1256 10.5157 10.5180 10.6637 11.6640 11.7354 the Fermi energy is -1.1285 ev ! total energy = -189.80631657 Ry estimated scf accuracy < 0.00000003 Ry smearing contrib. (-TS) = 0.00000002 Ry internal energy E=F+TS = -189.80631659 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -189.80631771 Ry Harris-Foulkes estimate = -189.80631772 Ry est. exchange err (dexx) = 0.00000114 Ry - averaged Fock potential = 10.38580818 Ry + Fock energy (ACE) = -5.19296712 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 2873.4 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.307) charge= 10.6450 magn= -1.0250 atom 2 (R=0.307) charge= 3.9604 magn= 0.1126 atom 3 (R=0.307) charge= 3.9607 magn= 0.1125 total cpu time spent up to now is 2879.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -69.9243 -42.1508 -42.1508 -42.0494 -17.3686 -15.9294 -7.2914 -3.5195 -3.5194 -3.3716 -2.7600 -2.7599 0.9612 2.0364 2.0364 2.6594 2.6595 4.4839 4.7479 5.5844 6.7354 7.0002 8.2890 8.9974 10.1547 10.1550 10.5350 11.4876 12.3437 12.3440 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -69.8786 -42.1237 -42.0922 -41.9884 -17.1506 -15.7839 -7.1039 -4.1589 -3.8018 -3.4203 -3.0687 -2.7781 0.7465 1.9524 2.3517 2.3674 2.4152 4.8140 5.0542 5.9167 7.2886 7.4917 8.5320 9.7836 9.8362 10.7293 10.8935 11.3401 11.5086 12.3596 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -69.8468 -42.1298 -42.1103 -41.9297 -16.5338 -15.3720 -6.6265 -5.5977 -4.9376 -3.6942 -3.2096 -3.0373 0.1114 2.0308 2.3283 2.3536 2.8524 5.6394 5.9301 6.7250 8.0544 8.1529 8.5725 8.8658 9.4321 11.0605 11.7562 12.0202 12.3321 12.4879 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -69.9004 -42.2785 -42.2061 -41.9902 -15.7289 -14.8326 -7.2615 -6.2286 -5.8097 -4.2185 -3.1492 -3.0215 -0.3753 1.8391 2.6108 2.8478 3.1200 6.0821 7.1281 7.2219 7.6702 7.9376 8.6888 9.0796 10.4490 10.5520 11.1726 11.8958 12.6004 12.7340 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -69.9634 -42.4224 -42.2731 -42.0654 -15.3152 -14.5625 -7.8436 -6.7715 -5.6146 -4.4310 -3.1937 -2.9614 -0.4251 1.8116 2.7120 3.0267 3.1679 5.3225 7.1752 7.7060 7.9690 9.0629 9.5204 9.6505 10.1700 10.5445 10.7391 10.7583 11.7315 11.7677 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8786 -42.1237 -42.0923 -41.9884 -17.1506 -15.7839 -7.1039 -4.1590 -3.8019 -3.4202 -3.0686 -2.7781 0.7464 1.9524 2.3517 2.3673 2.4152 4.8140 5.0542 5.9167 7.2886 7.4917 8.5320 9.7835 9.8363 10.7293 10.8936 11.3400 11.5085 12.3596 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8315 -42.1118 -42.0486 -41.9227 -16.7399 -15.5149 -6.7548 -5.1306 -4.4177 -3.8895 -3.4021 -2.7368 0.3253 1.9683 2.0159 2.4118 2.8926 5.3957 5.6476 6.4980 7.8327 8.5180 8.9835 9.2741 9.8870 10.5531 10.9887 11.3049 12.0347 12.4557 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -69.8406 -42.1972 -42.0945 -41.9208 -16.0161 -15.0299 -6.7093 -5.8672 -5.6483 -4.4371 -3.6789 -2.9367 -0.0886 1.9100 2.3445 2.5669 3.2646 6.3663 6.7445 7.3836 7.9272 8.6127 8.9573 9.0902 9.9148 10.6374 10.9104 11.7920 12.5262 12.8118 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -69.9045 -42.3458 -42.1884 -41.9923 -15.3570 -14.5878 -7.5072 -6.6021 -5.6224 -4.6260 -3.9089 -3.1748 -0.1440 2.0848 2.6228 2.7411 3.2454 5.7692 7.9092 8.1181 8.4339 8.9154 9.3280 9.5211 9.6649 10.7573 10.8662 11.4667 12.0427 12.2698 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -69.9045 -42.3458 -42.1884 -41.9923 -15.3570 -14.5878 -7.5073 -6.6022 -5.6224 -4.6260 -3.9088 -3.1748 -0.1441 2.0848 2.6229 2.7411 3.2454 5.7692 7.9092 8.1181 8.4339 8.9154 9.3280 9.5211 9.6649 10.7573 10.8662 11.4667 12.0427 12.2697 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -69.8406 -42.1972 -42.0945 -41.9208 -16.0161 -15.0298 -6.7093 -5.8672 -5.6484 -4.4371 -3.6788 -2.9367 -0.0887 1.9100 2.3445 2.5670 3.2647 6.3663 6.7446 7.3836 7.9272 8.6127 8.9573 9.0902 9.9149 10.6375 10.9104 11.7919 12.5261 12.8118 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -69.8315 -42.1118 -42.0486 -41.9227 -16.7399 -15.5149 -6.7548 -5.1306 -4.4177 -3.8896 -3.4021 -2.7368 0.3253 1.9682 2.0158 2.4118 2.8927 5.3957 5.6477 6.4980 7.8328 8.5180 8.9835 9.2741 9.8870 10.5530 10.9887 11.3049 12.0348 12.4557 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -69.8786 -42.1237 -42.0922 -41.9884 -17.1506 -15.7839 -7.1039 -4.1589 -3.8018 -3.4203 -3.0687 -2.7781 0.7465 1.9524 2.3517 2.3674 2.4151 4.8140 5.0542 5.9167 7.2886 7.4917 8.5320 9.7837 9.8363 10.7293 10.8934 11.3402 11.5086 12.3596 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8468 -42.1298 -42.1103 -41.9297 -16.5338 -15.3720 -6.6265 -5.5977 -4.9376 -3.6940 -3.2095 -3.0373 0.1114 2.0308 2.3284 2.3536 2.8524 5.6393 5.9300 6.7250 8.0543 8.1530 8.5724 8.8658 9.4321 11.0605 11.7561 12.0203 12.3320 12.4879 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8406 -42.1972 -42.0944 -41.9208 -16.0161 -15.0299 -6.7093 -5.8672 -5.6484 -4.4370 -3.6788 -2.9367 -0.0887 1.9100 2.3445 2.5669 3.2646 6.3662 6.7445 7.3835 7.9272 8.6127 8.9574 9.0903 9.9148 10.6375 10.9104 11.7919 12.5261 12.8118 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8595 -42.2885 -42.1262 -41.9311 -15.4004 -14.6131 -7.0211 -6.3615 -5.5404 -4.9541 -4.9275 -3.1175 0.0412 2.2940 2.4579 2.5301 3.4148 6.4688 7.6756 7.9118 8.4859 9.2594 9.5212 10.1408 10.5912 11.0335 11.4160 11.9158 11.9547 12.7857 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -69.8422 -42.2703 -42.1160 -41.9158 -15.1252 -14.4293 -7.0447 -6.7463 -5.7158 -5.3135 -5.0362 -3.2887 0.2860 2.1962 2.5161 2.8623 3.5365 5.8750 7.4774 8.7432 9.5187 10.0437 10.5221 10.6352 10.8895 10.9946 11.3981 11.5736 11.6392 12.5164 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -69.8595 -42.2885 -42.1262 -41.9311 -15.4003 -14.6130 -7.0212 -6.3616 -5.5403 -4.9541 -4.9274 -3.1174 0.0412 2.2940 2.4579 2.5302 3.4148 6.4687 7.6756 7.9118 8.4860 9.2595 9.5212 10.1407 10.5910 11.0335 11.4160 11.9157 11.9547 12.7856 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -69.8406 -42.1972 -42.0945 -41.9208 -16.0161 -15.0298 -6.7093 -5.8671 -5.6484 -4.4371 -3.6788 -2.9367 -0.0887 1.9100 2.3445 2.5670 3.2647 6.3663 6.7446 7.3836 7.9272 8.6127 8.9572 9.0902 9.9149 10.6374 10.9104 11.7919 12.5261 12.8118 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -69.8468 -42.1298 -42.1102 -41.9297 -16.5338 -15.3720 -6.6265 -5.5976 -4.9376 -3.6942 -3.2096 -3.0373 0.1114 2.0308 2.3284 2.3536 2.8524 5.6394 5.9301 6.7250 8.0544 8.1529 8.5725 8.8658 9.4321 11.0606 11.7562 12.0201 12.3321 12.4879 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -69.8315 -42.1118 -42.0486 -41.9227 -16.7399 -15.5149 -6.7548 -5.1306 -4.4177 -3.8895 -3.4021 -2.7368 0.3253 1.9682 2.0159 2.4118 2.8926 5.3957 5.6477 6.4980 7.8327 8.5180 8.9835 9.2741 9.8870 10.5531 10.9887 11.3049 12.0347 12.4557 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9004 -42.2785 -42.2061 -41.9902 -15.7289 -14.8327 -7.2615 -6.2286 -5.8098 -4.2184 -3.1493 -3.0214 -0.3753 1.8391 2.6108 2.8478 3.1200 6.0820 7.1280 7.2219 7.6703 7.9376 8.6888 9.0795 10.4489 10.5519 11.1728 11.8957 12.6003 12.7339 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9045 -42.3459 -42.1884 -41.9923 -15.3570 -14.5878 -7.5073 -6.6021 -5.6224 -4.6259 -3.9088 -3.1748 -0.1441 2.0848 2.6228 2.7411 3.2454 5.7692 7.9092 8.1181 8.4340 8.9154 9.3281 9.5210 9.6649 10.7572 10.8661 11.4666 12.0426 12.2697 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -69.8422 -42.2704 -42.1160 -41.9158 -15.1252 -14.4294 -7.0447 -6.7463 -5.7158 -5.3135 -5.0362 -3.2888 0.2861 2.1962 2.5161 2.8623 3.5366 5.8750 7.4774 8.7432 9.5186 10.0437 10.5220 10.6353 10.8897 10.9945 11.3981 11.5736 11.6392 12.5164 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -69.8422 -42.2703 -42.1160 -41.9158 -15.1252 -14.4293 -7.0447 -6.7463 -5.7158 -5.3135 -5.0362 -3.2887 0.2860 2.1962 2.5161 2.8623 3.5366 5.8750 7.4773 8.7432 9.5187 10.0437 10.5221 10.6351 10.8894 10.9946 11.3981 11.5737 11.6392 12.5165 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -69.9045 -42.3458 -42.1884 -41.9923 -15.3569 -14.5877 -7.5073 -6.6022 -5.6224 -4.6260 -3.9089 -3.1748 -0.1441 2.0848 2.6229 2.7411 3.2454 5.7692 7.9093 8.1181 8.4338 8.9153 9.3280 9.5211 9.6649 10.7573 10.8662 11.4667 12.0427 12.2698 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -69.9004 -42.2784 -42.2061 -41.9902 -15.7289 -14.8326 -7.2615 -6.2286 -5.8097 -4.2186 -3.1492 -3.0216 -0.3753 1.8391 2.6108 2.8478 3.1200 6.0821 7.1281 7.2219 7.6701 7.9376 8.6888 9.0796 10.4490 10.5520 11.1726 11.8958 12.6004 12.7340 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8406 -42.1972 -42.0945 -41.9208 -16.0161 -15.0299 -6.7093 -5.8671 -5.6483 -4.4371 -3.6789 -2.9367 -0.0887 1.9100 2.3445 2.5669 3.2646 6.3663 6.7445 7.3836 7.9273 8.6127 8.9573 9.0902 9.9148 10.6374 10.9105 11.7920 12.5262 12.8118 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -69.8406 -42.1972 -42.0945 -41.9208 -16.0161 -15.0299 -6.7093 -5.8672 -5.6484 -4.4370 -3.6788 -2.9367 -0.0887 1.9100 2.3445 2.5669 3.2647 6.3662 6.7445 7.3835 7.9272 8.6127 8.9574 9.0903 9.9149 10.6375 10.9104 11.7919 12.5261 12.8117 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -69.9634 -42.4225 -42.2731 -42.0654 -15.3153 -14.5626 -7.8437 -6.7715 -5.6146 -4.4309 -3.1938 -2.9612 -0.4251 1.8115 2.7119 3.0268 3.1679 5.3225 7.1753 7.7061 7.9689 9.0629 9.5203 9.6504 10.1699 10.5444 10.7394 10.7582 11.7314 11.7676 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9045 -42.3459 -42.1884 -41.9923 -15.3570 -14.5878 -7.5073 -6.6021 -5.6224 -4.6259 -3.9088 -3.1748 -0.1441 2.0848 2.6228 2.7411 3.2455 5.7692 7.9092 8.1181 8.4340 8.9154 9.3281 9.5210 9.6649 10.7572 10.8661 11.4666 12.0426 12.2696 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -69.8595 -42.2885 -42.1262 -41.9311 -15.4003 -14.6131 -7.0211 -6.3615 -5.5404 -4.9541 -4.9275 -3.1175 0.0412 2.2940 2.4579 2.5301 3.4148 6.4687 7.6756 7.9118 8.4859 9.2594 9.5212 10.1407 10.5912 11.0335 11.4160 11.9158 11.9547 12.7857 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -69.9045 -42.3458 -42.1884 -41.9923 -15.3570 -14.5878 -7.5072 -6.6021 -5.6224 -4.6261 -3.9089 -3.1748 -0.1441 2.0848 2.6228 2.7411 3.2454 5.7692 7.9093 8.1181 8.4339 8.9153 9.3279 9.5211 9.6649 10.7573 10.8662 11.4667 12.0428 12.2698 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -69.9634 -42.4224 -42.2731 -42.0654 -15.3152 -14.5625 -7.8436 -6.7715 -5.6146 -4.4311 -3.1937 -2.9615 -0.4251 1.8116 2.7120 3.0268 3.1679 5.3225 7.1751 7.7059 7.9691 9.0629 9.5204 9.6505 10.1700 10.5445 10.7391 10.7584 11.7315 11.7677 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 13005 PWs) bands (ev): -71.3123 -43.8013 -43.5417 -43.5417 -17.2845 -15.7542 -7.7780 -4.1417 -4.1415 -3.3617 -3.1884 -3.1883 -2.3866 1.8148 1.8148 2.1354 2.1356 4.3696 4.7325 5.4818 6.3168 6.9978 8.1567 8.8557 10.1095 10.1098 10.5376 11.0452 12.3645 12.3649 k =-0.0000 0.1443-0.0000 ( 12947 PWs) bands (ev): -71.3031 -43.6722 -43.6455 -43.5716 -17.0381 -15.5959 -7.4868 -4.7942 -4.0996 -3.9735 -3.4443 -2.7952 -2.2695 1.3481 1.5108 1.6988 2.0752 4.7018 5.0421 5.8291 7.0679 7.2918 8.4249 9.6324 9.7155 10.7474 10.8544 11.0476 11.3314 12.2687 k =-0.0000 0.2887-0.0000 ( 12917 PWs) bands (ev): -71.2979 -43.8043 -43.6441 -43.5166 -16.3814 -15.1679 -6.9470 -5.9683 -5.0160 -3.9882 -3.7643 -2.9812 -2.4653 0.4285 0.8904 1.7551 2.4800 5.5380 5.9230 6.6576 7.8089 8.0682 8.1193 8.7520 9.2486 11.0510 11.6091 11.8342 12.3406 12.3645 k =-0.0000 0.4330-0.0000 ( 12884 PWs) bands (ev): -71.3430 -43.8960 -43.6944 -43.6508 -15.5458 -14.6155 -7.5300 -6.2178 -6.0234 -4.4954 -3.2550 -3.1487 -2.8048 0.0545 0.4112 2.2604 2.6779 5.7613 7.0828 7.1196 7.5496 7.7181 8.4252 9.0393 10.3030 10.5278 10.9654 11.7803 12.5943 12.6622 k = 0.0000-0.5774 0.0000 ( 12838 PWs) bands (ev): -71.3797 -43.8883 -43.8738 -43.6734 -15.1266 -14.3509 -8.0036 -6.7201 -5.9310 -4.7133 -3.4033 -2.9224 -2.8519 0.1309 0.3698 2.4459 2.7055 4.9778 7.0466 7.3512 7.9012 8.9212 9.5104 9.5623 10.1255 10.5170 10.5178 10.6636 11.6642 11.7352 k = 0.1250 0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3031 -43.6722 -43.6455 -43.5716 -17.0381 -15.5959 -7.4869 -4.7943 -4.0995 -3.9736 -3.4442 -2.7952 -2.2695 1.3480 1.5108 1.6989 2.0752 4.7018 5.0421 5.8291 7.0679 7.2918 8.4249 9.6323 9.7156 10.7474 10.8546 11.0476 11.3313 12.2686 k = 0.1250 0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2747 -43.7978 -43.6048 -43.4456 -16.6013 -15.3178 -7.0250 -5.6220 -4.5223 -4.1387 -4.0500 -2.6747 -2.3352 0.7370 0.9663 1.3872 2.4921 5.3007 5.6388 6.4335 7.8424 7.9112 8.8978 9.1494 9.8219 10.2352 10.9882 11.2884 11.8598 12.3127 k = 0.1250 0.3608-0.0000 ( 12891 PWs) bands (ev): -71.2940 -43.8635 -43.6903 -43.4745 -15.8443 -14.8162 -7.0777 -6.0245 -5.6657 -4.6538 -3.8987 -2.9284 -2.7091 0.2161 0.5673 1.7739 2.7089 6.2424 6.7383 7.1174 7.6725 8.6244 8.6303 9.0344 9.7814 10.4122 10.8834 11.6640 12.5747 12.7130 k = 0.1250 0.5052-0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8815 -43.7373 -43.7121 -15.1626 -14.3610 -7.6646 -6.5804 -5.9261 -4.8055 -4.0115 -3.3170 -2.5810 0.0049 0.6132 2.1898 2.6275 5.3493 7.8884 7.9830 8.3648 8.6157 9.1769 9.4883 9.5006 10.6764 10.8673 11.4113 12.0226 12.1930 k = 0.1250-0.5052 0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8816 -43.7373 -43.7121 -15.1625 -14.3610 -7.6646 -6.5804 -5.9260 -4.8055 -4.0115 -3.3169 -2.5810 0.0049 0.6132 2.1897 2.6275 5.3492 7.8885 7.9830 8.3648 8.6157 9.1770 9.4883 9.5006 10.6764 10.8673 11.4113 12.0226 12.1930 k = 0.1250-0.3608 0.0000 ( 12891 PWs) bands (ev): -71.2940 -43.8635 -43.6904 -43.4745 -15.8442 -14.8162 -7.0778 -6.0245 -5.6657 -4.6538 -3.8987 -2.9283 -2.7091 0.2161 0.5673 1.7739 2.7090 6.2424 6.7384 7.1173 7.6726 8.6244 8.6302 9.0343 9.7814 10.4122 10.8834 11.6638 12.5746 12.7129 k = 0.1250-0.2165 0.0000 ( 12915 PWs) bands (ev): -71.2747 -43.7978 -43.6048 -43.4456 -16.6013 -15.3177 -7.0250 -5.6220 -4.5223 -4.1388 -4.0501 -2.6747 -2.3351 0.7371 0.9663 1.3872 2.4922 5.3008 5.6389 6.4336 7.8424 7.9112 8.8979 9.1494 9.8218 10.2350 10.9882 11.2884 11.8598 12.3127 k = 0.1250-0.0722 0.0000 ( 12947 PWs) bands (ev): -71.3031 -43.6722 -43.6455 -43.5716 -17.0381 -15.5959 -7.4868 -4.7942 -4.0996 -3.9735 -3.4443 -2.7952 -2.2695 1.3481 1.5108 1.6988 2.0752 4.7018 5.0421 5.8291 7.0679 7.2918 8.4249 9.6324 9.7155 10.7474 10.8544 11.0477 11.3314 12.2687 k = 0.2500 0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2979 -43.8043 -43.6441 -43.5166 -16.3815 -15.1679 -6.9470 -5.9684 -5.0160 -3.9881 -3.7642 -2.9812 -2.4653 0.4284 0.8905 1.7551 2.4801 5.5380 5.9230 6.6576 7.8090 8.0682 8.1192 8.7521 9.2486 11.0510 11.6090 11.8343 12.3406 12.3644 k = 0.2500 0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2940 -43.8635 -43.6904 -43.4745 -15.8443 -14.8162 -7.0777 -6.0245 -5.6657 -4.6537 -3.8987 -2.9284 -2.7091 0.2161 0.5673 1.7739 2.7089 6.2424 6.7383 7.1173 7.6725 8.6244 8.6304 9.0344 9.7814 10.4122 10.8833 11.6639 12.5746 12.7129 k = 0.2500 0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3248 -43.8807 -43.7774 -43.5598 -15.2036 -14.3800 -7.2210 -6.3756 -5.7080 -5.1146 -5.0332 -3.1985 -2.5827 0.0586 0.6651 1.8725 2.7509 5.9551 7.4514 7.9089 8.3638 9.1851 9.5502 10.1444 10.4408 10.9345 11.4065 11.7889 11.9085 12.7810 k = 0.2500 0.5774 0.0000 ( 12848 PWs) bands (ev): -71.3013 -43.8856 -43.7792 -43.4945 -14.9299 -14.1939 -7.1501 -6.7869 -6.0043 -5.4428 -4.9969 -3.4795 -2.2208 -0.1439 0.8706 1.9058 2.8890 5.3661 7.2093 8.7468 9.4391 10.0469 10.4351 10.6546 10.7258 10.9714 11.3651 11.5364 11.5994 12.4702 k = 0.2500-0.4330 0.0000 ( 12859 PWs) bands (ev): -71.3248 -43.8807 -43.7774 -43.5598 -15.2035 -14.3799 -7.2210 -6.3757 -5.7080 -5.1145 -5.0333 -3.1984 -2.5827 0.0586 0.6651 1.8724 2.7509 5.9551 7.4514 7.9090 8.3639 9.1852 9.5501 10.1443 10.4406 10.9345 11.4065 11.7888 11.9085 12.7809 k = 0.2500-0.2887 0.0000 ( 12891 PWs) bands (ev): -71.2940 -43.8635 -43.6904 -43.4745 -15.8442 -14.8162 -7.0778 -6.0245 -5.6657 -4.6538 -3.8987 -2.9283 -2.7091 0.2161 0.5673 1.7739 2.7089 6.2424 6.7384 7.1174 7.6726 8.6244 8.6302 9.0343 9.7814 10.4122 10.8834 11.6639 12.5746 12.7129 k = 0.2500-0.1443 0.0000 ( 12917 PWs) bands (ev): -71.2979 -43.8043 -43.6441 -43.5166 -16.3814 -15.1679 -6.9470 -5.9683 -5.0160 -3.9882 -3.7643 -2.9812 -2.4653 0.4285 0.8904 1.7551 2.4800 5.5380 5.9230 6.6576 7.8089 8.0682 8.1193 8.7520 9.2486 11.0511 11.6091 11.8341 12.3406 12.3645 k = 0.2500-0.0000 0.0000 ( 12915 PWs) bands (ev): -71.2747 -43.7978 -43.6048 -43.4456 -16.6013 -15.3178 -7.0250 -5.6220 -4.5223 -4.1387 -4.0500 -2.6747 -2.3352 0.7370 0.9663 1.3872 2.4921 5.3007 5.6389 6.4336 7.8424 7.9112 8.8978 9.1494 9.8218 10.2351 10.9882 11.2884 11.8598 12.3127 k = 0.3750 0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3430 -43.8960 -43.6945 -43.6508 -15.5459 -14.6156 -7.5300 -6.2178 -6.0234 -4.4952 -3.2550 -3.1486 -2.8049 0.0545 0.4112 2.2605 2.6779 5.7613 7.0828 7.1196 7.5497 7.7182 8.4251 9.0393 10.3029 10.5277 10.9657 11.7802 12.5942 12.6621 k = 0.3750 0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8815 -43.7373 -43.7121 -15.1626 -14.3611 -7.6646 -6.5804 -5.9261 -4.8054 -4.0114 -3.3170 -2.5810 0.0049 0.6132 2.1898 2.6275 5.3492 7.8884 7.9830 8.3649 8.6158 9.1770 9.4882 9.5006 10.6763 10.8672 11.4112 12.0225 12.1929 k = 0.3750 0.5052 0.0000 ( 12848 PWs) bands (ev): -71.3013 -43.8856 -43.7792 -43.4945 -14.9299 -14.1940 -7.1501 -6.7869 -6.0043 -5.4428 -4.9969 -3.4795 -2.2208 -0.1439 0.8706 1.9058 2.8890 5.3661 7.2094 8.7468 9.4391 10.0469 10.4350 10.6547 10.7260 10.9713 11.3651 11.5363 11.5993 12.4702 k = 0.3750 0.6495 0.0000 ( 12848 PWs) bands (ev): -71.3013 -43.8856 -43.7792 -43.4945 -14.9299 -14.1939 -7.1501 -6.7869 -6.0043 -5.4428 -4.9969 -3.4795 -2.2208 -0.1439 0.8706 1.9058 2.8890 5.3661 7.2093 8.7468 9.4391 10.0469 10.4351 10.6545 10.7257 10.9714 11.3651 11.5364 11.5994 12.4703 k = 0.3750-0.3608 0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8816 -43.7373 -43.7121 -15.1625 -14.3610 -7.6646 -6.5804 -5.9260 -4.8055 -4.0115 -3.3169 -2.5810 0.0049 0.6132 2.1897 2.6275 5.3493 7.8885 7.9830 8.3647 8.6157 9.1769 9.4883 9.5006 10.6764 10.8673 11.4113 12.0226 12.1930 k = 0.3750-0.2165 0.0000 ( 12884 PWs) bands (ev): -71.3430 -43.8960 -43.6944 -43.6508 -15.5458 -14.6155 -7.5300 -6.2178 -6.0234 -4.4954 -3.2550 -3.1487 -2.8048 0.0545 0.4112 2.2604 2.6779 5.7614 7.0828 7.1196 7.5496 7.7181 8.4252 9.0394 10.3030 10.5278 10.9654 11.7803 12.5943 12.6622 k = 0.3750-0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2940 -43.8635 -43.6903 -43.4745 -15.8443 -14.8162 -7.0777 -6.0245 -5.6657 -4.6539 -3.8987 -2.9284 -2.7091 0.2161 0.5673 1.7739 2.7089 6.2424 6.7383 7.1174 7.6725 8.6244 8.6303 9.0343 9.7814 10.4121 10.8834 11.6640 12.5747 12.7130 k = 0.3750 0.0722 0.0000 ( 12891 PWs) bands (ev): -71.2940 -43.8635 -43.6903 -43.4745 -15.8443 -14.8162 -7.0777 -6.0245 -5.6657 -4.6537 -3.8986 -2.9284 -2.7091 0.2161 0.5673 1.7739 2.7089 6.2424 6.7383 7.1173 7.6725 8.6244 8.6304 9.0344 9.7814 10.4122 10.8833 11.6639 12.5746 12.7129 k =-0.5000-0.2887-0.0000 ( 12838 PWs) bands (ev): -71.3797 -43.8883 -43.8738 -43.6734 -15.1266 -14.3510 -8.0037 -6.7201 -5.9310 -4.7132 -3.4034 -2.9224 -2.8517 0.1308 0.3698 2.4460 2.7056 4.9777 7.0468 7.3513 7.9011 8.9211 9.5103 9.5622 10.1254 10.5172 10.5177 10.6635 11.6641 11.7351 k =-0.5000-0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8815 -43.7373 -43.7121 -15.1626 -14.3611 -7.6647 -6.5804 -5.9261 -4.8054 -4.0114 -3.3170 -2.5810 0.0049 0.6132 2.1897 2.6275 5.3492 7.8884 7.9830 8.3649 8.6158 9.1770 9.4882 9.5006 10.6763 10.8672 11.4112 12.0225 12.1929 k =-0.5000 0.0000-0.0000 ( 12859 PWs) bands (ev): -71.3248 -43.8807 -43.7774 -43.5598 -15.2035 -14.3800 -7.2210 -6.3756 -5.7080 -5.1146 -5.0332 -3.1984 -2.5827 0.0586 0.6651 1.8724 2.7509 5.9551 7.4514 7.9089 8.3638 9.1852 9.5502 10.1444 10.4408 10.9345 11.4065 11.7889 11.9085 12.7810 k =-0.5000 0.1443-0.0000 ( 12854 PWs) bands (ev): -71.3533 -43.8815 -43.7373 -43.7121 -15.1625 -14.3610 -7.6646 -6.5804 -5.9260 -4.8055 -4.0115 -3.3169 -2.5810 0.0049 0.6132 2.1897 2.6275 5.3493 7.8885 7.9830 8.3647 8.6157 9.1769 9.4883 9.5006 10.6764 10.8673 11.4114 12.0227 12.1931 k =-0.5000-0.8660-0.0000 ( 12838 PWs) bands (ev): -71.3797 -43.8883 -43.8738 -43.6734 -15.1265 -14.3509 -8.0036 -6.7201 -5.9310 -4.7133 -3.4033 -2.9224 -2.8519 0.1308 0.3698 2.4459 2.7055 4.9778 7.0466 7.3511 7.9012 8.9212 9.5104 9.5623 10.1255 10.5169 10.5178 10.6636 11.6642 11.7352 the Fermi energy is -1.1283 ev ! total energy = -189.80631835 Ry estimated scf accuracy < 0.00000056 Ry smearing contrib. (-TS) = 0.00000002 Ry internal energy E=F+TS = -189.80631837 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.59 Bohr mag/cell convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -189.80631908 Ry Harris-Foulkes estimate = -189.80631942 Ry est. exchange err (dexx) = 0.00000073 Ry - averaged Fock potential = 10.38602221 Ry + Fock energy (ACE) = -5.19305583 Ry EXX self-consistency reached Writing output data file ./out/vs2.save/ init_run : 2.08s CPU 2.25s WALL ( 1 calls) electrons : 195.54s CPU 200.06s WALL ( 11 calls) Called by init_run: wfcinit : 1.03s CPU 1.15s WALL ( 1 calls) potinit : 0.39s CPU 0.40s WALL ( 1 calls) hinit0 : 0.60s CPU 0.63s WALL ( 1 calls) Called by electrons: c_bands : 164.90s CPU 168.48s WALL ( 54 calls) sum_band : 21.96s CPU 22.39s WALL ( 54 calls) v_of_rho : 8.08s CPU 8.12s WALL ( 55 calls) mix_rho : 0.34s CPU 0.35s WALL ( 54 calls) energy_londo : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.38s CPU 3.67s WALL ( 7412 calls) cegterg : 148.91s CPU 151.41s WALL ( 3672 calls) Called by *egterg: cdiaghg : 26.69s CPU 27.04s WALL ( 12791 calls) h_psi : 96.13s CPU 98.21s WALL ( 13607 calls) g_psi : 0.90s CPU 0.91s WALL ( 9867 calls) Called by h_psi: h_psi:calbec : 5.29s CPU 5.40s WALL ( 13607 calls) vloc_psi : 79.78s CPU 81.60s WALL ( 13607 calls) add_vuspsi : 4.07s CPU 4.13s WALL ( 13607 calls) General routines calbec : 9.86s CPU 10.07s WALL ( 25944 calls) fft : 2.95s CPU 2.99s WALL ( 1215 calls) ffts : 0.06s CPU 0.06s WALL ( 218 calls) fftw : 81.69s CPU 83.50s WALL ( 639990 calls) fftc : 2194.53s CPU 2221.23s WALL ( 5385600 calls) fftcw : 14.81s CPU 15.07s WALL ( 67320 calls) interpolate : 0.17s CPU 0.17s WALL ( 110 calls) Parallel routines fft_scatt_xy : 325.05s CPU 328.95s WALL ( 5452920 calls) fft_scatt_yz : 1217.93s CPU 1232.64s WALL ( 5452920 calls) EXX routines exx_grid : 0.00s CPU 0.01s WALL ( 1 calls) exxinit : 135.62s CPU 136.37s WALL ( 11 calls) vexx : 2779.04s CPU 2810.95s WALL ( 748 calls) matcalc : 4.68s CPU 4.76s WALL ( 12337 calls) aceupdate : 0.20s CPU 0.23s WALL ( 748 calls) vexxace : 7.63s CPU 7.71s WALL ( 10161 calls) aceinit : 2779.62s CPU 2811.59s WALL ( 748 calls) PWSCF : 51m54.98s CPU 52m33.50s WALL This run was terminated on: 21: 5:22 20Feb2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=