Program PWSCF v.6.0 (svn rev. 13079) starts on 12Jan2017 at 8:16:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 10 processors R & G space division: proc/nbgrp/npool/nimage = 10 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: setup a grid of 21 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.0000000 0.1443376 0.0000000 2 1 0.0000000 0.2886751 0.0000000 3 1 0.0000000 0.4330127 0.0000000 4 1 0.0000000 -0.5773503 0.0000000 5 1 0.1250000 0.2165064 0.0000000 6 1 0.1250000 0.3608439 0.0000000 7 1 0.1250000 0.5051815 0.0000000 8 1 0.2500000 0.4330127 0.0000000 9 1 0.2500000 0.5773503 0.0000000 10 1 -0.1250000 0.0721688 0.0000000 11 1 -0.2500000 0.1443376 0.0000000 12 1 -0.3750000 0.2165064 0.0000000 13 1 0.5000000 -0.2886751 0.0000000 14 1 -0.1250000 0.2165064 0.0000000 15 1 -0.1250000 0.3608439 0.0000000 16 1 -0.2500000 0.2886751 0.0000000 17 1 -0.1250000 0.5051815 0.0000000 18 1 -0.3750000 0.3608439 0.0000000 19 1 -0.2500000 0.4330127 0.0000000 20 1 -0.3750000 0.5051815 0.0000000 21 1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 431 431 115 62015 62015 8517 Max 432 432 116 62021 62021 8524 Sum 4315 4315 1159 620189 620189 85209 bravais-lattice index = 4 lattice parameter (alat) = 13.9995 a.u. unit-cell volume = 6415.5065 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 2 number of electrons = 79.00 number of Kohn-Sham states= 43 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry cutoff for Fock operator = 320.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 celldm(1)= 13.999489 celldm(2)= 0.000000 celldm(3)= 2.700000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.700000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.370370 ) PseudoPot. # 1 for C read from file: /home/marsusi/local/qe-6.0/work/graphene/hybrid/C.pbe-hgh.UPF MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71 Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for F read from file: /home/marsusi/local/qe-6.0/work/graphene/hybrid/F.pbe-hgh.UPF MD5 check sum: 7c8d7aa99b986d59a5bb8f3e2f4f4241 Pseudo is Norm-conserving, Zval = 7.0 Generated in analytical, separable form Using radial grid of 1105 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.01100 C( 1.00) F 7.00 18.99000 F( 1.00) Starting magnetic structure atomic species magnetization C 0.000 F 1.000 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0003545 -0.0002046 -0.0160690 ) 2 C tau( 2) = ( 0.3330526 -0.0001893 -0.0161585 ) 3 C tau( 3) = ( 0.6667105 -0.0001007 -0.0085023 ) 4 C tau( 4) = ( 0.0008736 0.1921097 -0.0104953 ) 5 C tau( 5) = ( 0.3325302 0.1921024 -0.0104490 ) 6 C tau( 6) = ( 0.6666944 0.1924341 -0.0095297 ) 7 C tau( 7) = ( -0.1665576 0.2886875 -0.0085023 ) 8 C tau( 8) = ( 0.1666896 0.2851745 -0.0021265 ) 9 C tau( 9) = ( 0.4999686 0.2886933 -0.0084047 ) 10 C tau( 10) = ( -0.1664997 0.4820047 -0.0106337 ) 11 C tau( 11) = ( 0.1666511 0.4811342 0.0417137 ) 12 C tau( 12) = ( 0.4998996 0.4819946 -0.0104490 ) 13 C tau( 13) = ( -0.3333097 0.5776880 -0.0161585 ) 14 C tau( 14) = ( -0.0030144 0.5790906 -0.0024059 ) 15 C tau( 15) = ( 0.3363764 0.5790807 -0.0021265 ) 16 C tau( 16) = ( -0.3332984 0.7697802 -0.0168378 ) 17 C tau( 17) = ( -0.0006782 0.7692160 -0.0106337 ) 18 C tau( 18) = ( 0.3340650 0.7692140 -0.0104953 ) 19 F tau( 19) = ( 0.1661585 0.4814186 0.2497641 ) number of k points= 21 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0625000 k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000 k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 6) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0312500 k( 7) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0625000 k( 8) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0625000 k( 11) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0312500 k( 12) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0312500 k( 13) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0312500 k( 14) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0156250 k( 15) = ( -0.1250000 0.2165064 0.0000000), wk = 0.0625000 k( 16) = ( -0.1250000 0.3608439 0.0000000), wk = 0.0625000 k( 17) = ( -0.2500000 0.2886751 0.0000000), wk = 0.0625000 k( 18) = ( -0.1250000 0.5051815 0.0000000), wk = 0.0625000 k( 19) = ( -0.3750000 0.3608439 0.0000000), wk = 0.0625000 k( 20) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000 k( 21) = ( -0.3750000 0.5051815 0.0000000), wk = 0.0312500 Dense grid: 620189 G-vectors FFT dimensions: ( 80, 80, 216) Estimated max dynamical RAM per process > 27646.03Mb Estimated total allocated dynamical RAM > 276460.25Mb Generating pointlists ... new r_m : 0.0785 (alat units) 1.0990 (a.u.) for type 1 new r_m : 0.0858 (alat units) 1.2015 (a.u.) for type 2 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.062243 Check: negative starting charge=(component2): -0.000205 starting charge 78.99925, renormalised to 79.00000 negative rho (up, down): 6.224E-02 2.046E-04 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 70.8 secs per-process dynamical memory: 265.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.801E-02 1.135E-05 total cpu time spent up to now is 216.5 secs total energy = -246.81330622 Ry Harris-Foulkes estimate = -251.92329092 Ry estimated scf accuracy < 7.61718333 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 3.07 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-03, avg # of iterations = 5.0 negative rho (up, down): 9.201E-03 4.343E-06 total cpu time spent up to now is 410.9 secs total energy = -247.68696714 Ry Harris-Foulkes estimate = -257.90202855 Ry estimated scf accuracy < 30.10946474 Ry total magnetization = 1.45 Bohr mag/cell absolute magnetization = 1.70 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-03, avg # of iterations = 6.0 negative rho (up, down): 6.598E-03 1.486E-06 total cpu time spent up to now is 555.8 secs total energy = -252.08823884 Ry Harris-Foulkes estimate = -252.68559526 Ry estimated scf accuracy < 2.33090220 Ry total magnetization = 0.24 Bohr mag/cell absolute magnetization = 0.56 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.6 negative rho (up, down): 4.621E-02 1.243E-02 total cpu time spent up to now is 665.2 secs total energy = -252.20051814 Ry Harris-Foulkes estimate = -252.30209456 Ry estimated scf accuracy < 0.62755490 Ry total magnetization = 0.23 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 4.9 negative rho (up, down): 1.685E-02 3.277E-03 total cpu time spent up to now is 787.6 secs total energy = -252.30729161 Ry Harris-Foulkes estimate = -252.34306037 Ry estimated scf accuracy < 0.10236249 Ry total magnetization = 0.28 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.5 negative rho (up, down): 8.451E-03 1.529E-03 total cpu time spent up to now is 912.7 secs total energy = -252.32041897 Ry Harris-Foulkes estimate = -252.32890400 Ry estimated scf accuracy < 0.02310750 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.35 Bohr mag/cell iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 5.5 negative rho (up, down): 5.915E-03 1.080E-03 total cpu time spent up to now is 1055.1 secs total energy = -252.32550742 Ry Harris-Foulkes estimate = -252.32830435 Ry estimated scf accuracy < 0.00727540 Ry total magnetization = 0.17 Bohr mag/cell absolute magnetization = 0.30 Bohr mag/cell iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-06, avg # of iterations = 2.6 negative rho (up, down): 1.061E-03 1.068E-04 total cpu time spent up to now is 1185.8 secs total energy = -252.32690084 Ry Harris-Foulkes estimate = -252.32724663 Ry estimated scf accuracy < 0.00171308 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.26 Bohr mag/cell iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.8 negative rho (up, down): 3.815E-05 1.651E-07 total cpu time spent up to now is 1299.3 secs total energy = -252.32705200 Ry Harris-Foulkes estimate = -252.32710373 Ry estimated scf accuracy < 0.00028771 Ry total magnetization = 0.13 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.0 negative rho (up, down): 5.188E-08 0.000E+00 total cpu time spent up to now is 1423.4 secs total energy = -252.32711931 Ry Harris-Foulkes estimate = -252.32712086 Ry estimated scf accuracy < 0.00002900 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 0.21 Bohr mag/cell iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1553.7 secs total energy = -252.32713157 Ry Harris-Foulkes estimate = -252.32712806 Ry estimated scf accuracy < 0.00000337 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1713.5 secs total energy = -252.32713845 Ry Harris-Foulkes estimate = -252.32713587 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 1.6689 magn: 0.0029 constr: 0.0000 atom: 2 charge: 1.6660 magn: 0.0029 constr: 0.0000 atom: 3 charge: 1.6596 magn: 0.0072 constr: 0.0000 atom: 4 charge: 1.6702 magn: -0.0026 constr: 0.0000 atom: 5 charge: 1.6686 magn: -0.0026 constr: 0.0000 atom: 6 charge: 1.6620 magn: -0.0030 constr: 0.0000 atom: 7 charge: 1.6596 magn: 0.0072 constr: 0.0000 atom: 8 charge: 1.6632 magn: 0.0062 constr: 0.0000 atom: 9 charge: 1.6583 magn: 0.0072 constr: 0.0000 atom: 10 charge: 1.6684 magn: -0.0026 constr: 0.0000 atom: 11 charge: 1.5812 magn: -0.0007 constr: 0.0000 atom: 12 charge: 1.6686 magn: -0.0026 constr: 0.0000 atom: 13 charge: 1.6660 magn: 0.0029 constr: 0.0000 atom: 14 charge: 1.6628 magn: 0.0062 constr: 0.0000 atom: 15 charge: 1.6632 magn: 0.0062 constr: 0.0000 atom: 16 charge: 1.6717 magn: -0.0018 constr: 0.0000 atom: 17 charge: 1.6684 magn: -0.0026 constr: 0.0000 atom: 18 charge: 1.6702 magn: -0.0026 constr: 0.0000 atom: 19 charge: 5.2325 magn: 0.0080 constr: 0.0000 total cpu time spent up to now is 1849.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -27.4340 -22.1412 -19.6747 -19.6743 -19.6520 -19.5850 -19.5849 -19.3607 -15.3322 -15.3322 -15.2976 -15.2971 -13.2424 -13.2420 -12.5820 -12.4053 -12.4046 -12.3444 -12.2994 -12.2987 -10.4712 -9.4482 -8.8626 -8.8608 -8.5976 -8.5561 -8.5555 -8.4959 -7.3711 -7.3694 -7.3168 -7.2648 -7.2644 -6.4314 -6.4310 -5.6092 -5.6086 -5.3533 -2.6502 -2.6165 -2.6156 -1.2372 0.8605 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -27.4330 -22.1016 -20.1985 -19.9098 -19.8191 -19.2737 -19.2055 -18.9033 -15.8799 -15.8591 -14.9431 -14.9207 -13.4452 -12.9998 -12.9920 -12.9250 -12.8687 -11.8977 -11.8021 -11.3263 -10.4129 -9.5002 -8.9862 -8.9564 -8.8462 -8.6183 -8.5523 -8.3252 -7.8522 -7.5566 -7.3416 -7.0318 -6.7969 -6.4611 -6.3945 -5.7427 -5.6785 -5.2469 -3.3066 -2.7916 -1.9716 -1.0738 0.9166 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -27.4330 -21.9829 -20.7035 -20.1069 -20.0097 -18.8485 -18.7814 -18.2014 -16.5265 -16.4911 -14.6928 -14.6527 -14.4431 -13.3965 -13.3378 -12.3840 -12.3751 -11.3893 -11.2548 -10.4893 -10.0707 -9.6743 -9.3664 -9.2352 -9.1088 -8.7614 -8.7376 -8.3343 -8.1108 -7.6394 -7.3428 -6.8627 -6.8324 -6.2243 -6.1182 -6.0396 -5.8495 -5.0268 -3.9778 -3.1308 -1.3316 -0.7580 0.3464 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -27.4341 -21.7871 -21.1341 -20.2260 -20.1256 -18.3531 -18.2936 -17.4627 -17.1766 -17.1276 -15.3688 -14.4418 -14.3995 -13.8008 -13.7490 -11.6429 -11.6038 -10.9754 -10.7742 -10.2785 -10.0246 -10.0206 -9.5079 -9.2241 -9.1836 -9.0098 -8.9430 -8.6641 -8.0909 -7.4438 -7.4080 -7.2366 -6.8331 -6.4146 -6.1140 -5.7614 -5.5583 -4.9055 -4.6266 -3.3814 -0.7152 -0.6303 -0.1544 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -27.4329 -21.5718 -21.4277 -20.2656 -20.1642 -17.8171 -17.7890 -17.7670 -17.6900 -16.9668 -15.9182 -14.1924 -14.1387 -14.1087 -14.0679 -11.0371 -10.8326 -10.8132 -10.7594 -10.6589 -10.5408 -10.0303 -9.5667 -9.2622 -9.1670 -9.1644 -8.8436 -8.2322 -8.1126 -8.0553 -7.2529 -7.2247 -6.9262 -6.5438 -6.1849 -5.3048 -5.2265 -5.1698 -5.0014 -3.4419 -0.7919 -0.1964 -0.1225 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -27.4331 -22.0224 -20.4792 -20.3624 -19.5184 -19.4237 -18.5938 -18.4920 -16.5283 -16.0368 -15.1563 -14.3946 -13.9593 -13.8968 -12.7033 -12.4648 -12.3922 -12.2785 -10.9442 -10.7318 -10.2618 -9.6040 -9.1835 -9.0901 -9.0734 -9.0207 -8.4115 -8.2329 -8.1233 -7.7834 -7.2336 -6.9268 -6.6808 -6.4860 -6.1211 -5.9610 -5.8080 -5.0869 -3.8048 -3.0202 -1.5357 -0.8208 0.5972 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -27.4334 -21.8647 -20.9054 -20.5640 -19.6290 -19.0055 -18.1026 -17.8003 -17.2184 -16.4761 -15.1748 -14.8993 -14.3594 -13.9408 -12.7925 -12.1377 -11.8066 -11.7165 -10.5674 -10.1088 -9.8768 -9.6509 -9.6227 -9.5104 -9.3038 -9.2172 -8.6428 -8.3515 -8.0707 -7.7778 -7.2226 -7.0950 -6.7210 -6.3187 -6.2397 -6.0095 -5.5935 -4.9391 -4.3785 -3.2789 -1.0930 -0.4866 -0.0925 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -27.4329 -21.6354 -21.2880 -20.6468 -19.7056 -18.4752 -17.8733 -17.5909 -17.1111 -17.0231 -15.7186 -15.0019 -14.7178 -13.5706 -13.1928 -11.4486 -11.3571 -10.9715 -10.6329 -10.3741 -10.1522 -9.8533 -9.7112 -9.4346 -9.3625 -8.9161 -8.6460 -8.5232 -8.0817 -7.7737 -7.5313 -7.0826 -6.8542 -6.5162 -6.2024 -5.7537 -5.2458 -5.0634 -4.7421 -3.4066 -0.8207 -0.6190 -0.1752 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -27.4338 -21.6701 -21.0805 -20.9366 -19.1695 -19.0797 -17.9101 -17.3938 -17.3181 -16.5538 -15.5348 -15.2959 -15.2394 -13.2859 -12.3299 -12.1993 -11.6859 -11.0178 -10.4744 -10.2458 -10.1346 -9.7349 -9.7143 -9.3988 -9.2075 -9.1830 -8.9038 -8.1014 -7.9872 -7.9027 -7.5967 -7.1710 -6.6300 -6.4448 -6.2113 -6.1432 -5.2483 -5.0579 -4.5805 -3.3636 -0.9947 -0.6478 -0.2466 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -27.4344 -21.4534 -21.3299 -21.0221 -19.1679 -18.5868 -18.5069 -16.9295 -16.9070 -16.8211 -15.8233 -15.5456 -15.4893 -12.7987 -12.6925 -12.0020 -11.0653 -11.0081 -10.5671 -10.4335 -10.2786 -10.0658 -9.7440 -9.3922 -9.1243 -8.9828 -8.4182 -8.3229 -8.0772 -7.9526 -7.6559 -7.3273 -6.6496 -6.5045 -6.2150 -5.8968 -5.5939 -4.8076 -4.6666 -3.3793 -0.9337 -0.8996 -0.2947 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -27.4330 -22.1016 -20.1985 -19.9096 -19.8193 -19.2735 -19.2054 -18.9034 -15.8797 -15.8593 -14.9432 -14.9205 -13.4453 -12.9997 -12.9922 -12.9248 -12.8686 -11.8974 -11.8022 -11.3266 -10.4128 -9.5004 -8.9853 -8.9572 -8.8464 -8.6182 -8.5524 -8.3249 -7.8525 -7.5562 -7.3419 -7.0311 -6.7986 -6.4595 -6.3950 -5.7424 -5.6789 -5.2467 -3.3070 -2.7911 -1.9718 -1.0737 0.9167 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -27.4330 -21.9829 -20.7035 -20.1068 -20.0099 -18.8483 -18.7814 -18.2014 -16.5264 -16.4913 -14.6927 -14.6526 -14.4433 -13.3964 -13.3378 -12.3840 -12.3753 -11.3888 -11.2548 -10.4903 -10.0703 -9.6750 -9.3663 -9.2350 -9.1082 -8.7617 -8.7377 -8.3344 -8.1099 -7.6395 -7.3433 -6.8638 -6.8313 -6.2254 -6.1164 -6.0401 -5.8497 -5.0265 -3.9782 -3.1306 -1.3317 -0.7581 0.3468 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -27.4341 -21.7871 -21.1341 -20.2259 -20.1258 -18.3529 -18.2937 -17.4627 -17.1765 -17.1278 -15.3688 -14.4418 -14.3995 -13.8007 -13.7490 -11.6430 -11.6039 -10.9746 -10.7741 -10.2792 -10.0254 -10.0207 -9.5079 -9.2236 -9.1832 -9.0099 -8.9437 -8.6639 -8.0899 -7.4436 -7.4090 -7.2366 -6.8325 -6.4147 -6.1147 -5.7617 -5.5577 -4.9048 -4.6272 -3.3817 -0.7152 -0.6309 -0.1535 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -27.4329 -21.5719 -21.4276 -20.2655 -20.1644 -17.8160 -17.7892 -17.7678 -17.6900 -16.9671 -15.9180 -14.1924 -14.1383 -14.1085 -14.0682 -11.0374 -10.8326 -10.8133 -10.7596 -10.6578 -10.5406 -10.0315 -9.5669 -9.2619 -9.1669 -9.1649 -8.8430 -8.2332 -8.1117 -8.0548 -7.2520 -7.2251 -6.9264 -6.5440 -6.1851 -5.3046 -5.2265 -5.1710 -5.0001 -3.4424 -0.7922 -0.1960 -0.1218 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -27.4331 -22.0224 -20.4791 -20.3625 -19.5188 -19.4233 -18.5937 -18.4921 -16.5284 -16.0367 -15.1563 -14.3945 -13.9598 -13.8963 -12.7032 -12.4651 -12.3920 -12.2781 -10.9448 -10.7318 -10.2616 -9.6046 -9.1828 -9.0900 -9.0738 -9.0207 -8.4105 -8.2333 -8.1236 -7.7836 -7.2326 -6.9280 -6.6810 -6.4860 -6.1201 -5.9606 -5.8088 -5.0867 -3.8053 -3.0197 -1.5361 -0.8206 0.5969 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -27.4334 -21.8647 -20.9053 -20.5640 -19.6291 -19.0055 -18.1027 -17.8003 -17.2184 -16.4760 -15.1748 -14.8994 -14.3594 -13.9408 -12.7924 -12.1375 -11.8065 -11.7165 -10.5681 -10.1086 -9.8774 -9.6502 -9.6227 -9.5107 -9.3035 -9.2171 -8.6424 -8.3516 -8.0707 -7.7782 -7.2218 -7.0952 -6.7216 -6.3175 -6.2407 -6.0099 -5.5929 -4.9388 -4.3792 -3.2786 -1.0935 -0.4862 -0.0930 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -27.4334 -21.8647 -20.9053 -20.5640 -19.6291 -19.0054 -18.1026 -17.8004 -17.2184 -16.4761 -15.1747 -14.8995 -14.3594 -13.9407 -12.7924 -12.1376 -11.8064 -11.7165 -10.5676 -10.1092 -9.8779 -9.6505 -9.6224 -9.5102 -9.3032 -9.2172 -8.6424 -8.3520 -8.0700 -7.7781 -7.2225 -7.0952 -6.7206 -6.3192 -6.2397 -6.0099 -5.5929 -4.9386 -4.3794 -3.2787 -1.0935 -0.4866 -0.0923 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -27.4329 -21.6354 -21.2880 -20.6468 -19.7056 -18.4752 -17.8734 -17.5910 -17.1108 -17.0232 -15.7186 -15.0019 -14.7178 -13.5707 -13.1927 -11.4481 -11.3572 -10.9719 -10.6335 -10.3736 -10.1522 -9.8537 -9.7112 -9.4342 -9.3624 -8.9158 -8.6465 -8.5229 -8.0816 -7.7739 -7.5316 -7.0814 -6.8550 -6.5160 -6.2027 -5.7538 -5.2456 -5.0627 -4.7428 -3.4065 -0.8206 -0.6196 -0.1751 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -27.4329 -21.6354 -21.2880 -20.6468 -19.7056 -18.4751 -17.8734 -17.5908 -17.1110 -17.0233 -15.7185 -15.0019 -14.7178 -13.5706 -13.1927 -11.4485 -11.3566 -10.9719 -10.6333 -10.3742 -10.1522 -9.8535 -9.7113 -9.4346 -9.3623 -8.9157 -8.6463 -8.5235 -8.0811 -7.7740 -7.5309 -7.0819 -6.8545 -6.5167 -6.2026 -5.7538 -5.2458 -5.0626 -4.7425 -3.4069 -0.8210 -0.6192 -0.1745 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -27.4338 -21.6702 -21.0804 -20.9367 -19.1699 -19.0793 -17.9102 -17.3939 -17.3181 -16.5537 -15.5348 -15.2964 -15.2389 -13.2860 -12.3301 -12.1988 -11.6857 -11.0182 -10.4752 -10.2457 -10.1345 -9.7351 -9.7138 -9.3987 -9.2070 -9.1835 -8.9039 -8.1009 -7.9876 -7.9027 -7.5973 -7.1695 -6.6302 -6.4457 -6.2119 -6.1426 -5.2482 -5.0571 -4.5813 -3.3635 -0.9950 -0.6481 -0.2461 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -27.4344 -21.4535 -21.3297 -21.0221 -19.1679 -18.5864 -18.5073 -16.9289 -16.9073 -16.8215 -15.8232 -15.5456 -15.4894 -12.7984 -12.6930 -12.0018 -11.0655 -11.0078 -10.5681 -10.4332 -10.2789 -10.0654 -9.7435 -9.3924 -9.1240 -8.9832 -8.4187 -8.3224 -8.0773 -7.9533 -7.6548 -7.3272 -6.6488 -6.5065 -6.2144 -5.8966 -5.5941 -4.8073 -4.6668 -3.3795 -0.9339 -0.8995 -0.2944 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -27.4139 -22.1349 -19.6707 -19.6703 -19.6461 -19.5776 -19.5776 -19.3505 -15.3370 -15.3340 -15.2810 -15.2805 -13.2402 -13.2398 -12.5759 -12.4001 -12.3994 -12.3389 -12.2949 -12.2941 -10.4521 -9.4292 -8.8557 -8.8539 -8.5954 -8.5542 -8.5537 -8.4939 -7.3603 -7.3586 -7.3011 -7.2499 -7.2494 -6.4217 -6.4213 -5.6053 -5.6046 -5.3268 -2.6710 -2.5607 -2.5599 -1.2302 0.8635 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -27.4129 -22.0953 -20.1929 -19.9044 -19.8114 -19.2678 -19.1992 -18.8956 -15.8746 -15.8520 -14.9359 -14.9146 -13.4399 -12.9965 -12.9896 -12.9203 -12.8636 -11.8918 -11.7974 -11.3208 -10.3943 -9.4826 -8.9804 -8.9500 -8.8444 -8.6152 -8.5495 -8.3222 -7.8393 -7.5444 -7.3258 -7.0196 -6.7842 -6.4506 -6.3840 -5.7383 -5.6743 -5.2220 -3.2916 -2.7389 -1.9518 -1.0624 0.9197 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -27.4129 -21.9767 -20.6975 -20.1013 -20.0020 -18.8428 -18.7746 -18.1944 -16.5211 -16.4839 -14.6862 -14.6472 -14.4380 -13.3910 -13.3327 -12.3805 -12.3723 -11.3823 -11.2500 -10.4751 -10.0609 -9.6621 -9.3631 -9.2275 -9.1051 -8.7564 -8.7346 -8.3208 -8.1038 -7.6301 -7.3261 -6.8527 -6.8237 -6.2118 -6.1102 -6.0293 -5.8441 -5.0061 -3.9621 -3.0784 -1.3127 -0.7420 0.3628 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -27.4139 -21.7811 -21.1277 -20.2204 -20.1180 -18.3474 -18.2868 -17.4562 -17.1711 -17.1200 -15.3636 -14.4359 -14.3944 -13.7952 -13.7438 -11.6383 -11.6009 -10.9663 -10.7693 -10.2648 -10.0177 -10.0158 -9.4970 -9.2202 -9.1770 -9.0072 -8.9376 -8.6504 -8.0792 -7.4378 -7.4017 -7.2176 -6.8278 -6.4063 -6.1082 -5.7463 -5.5461 -4.8905 -4.6112 -3.3236 -0.6967 -0.6160 -0.1356 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -27.4128 -21.5670 -21.4201 -20.2600 -20.1566 -17.8102 -17.7834 -17.7627 -17.6820 -16.9591 -15.9134 -14.1866 -14.1352 -14.1032 -14.0610 -11.0265 -10.8294 -10.8083 -10.7568 -10.6542 -10.5356 -10.0143 -9.5562 -9.2582 -9.1646 -9.1575 -8.8287 -8.2271 -8.1000 -8.0515 -7.2462 -7.2041 -6.9234 -6.5348 -6.1787 -5.2854 -5.2154 -5.1580 -4.9882 -3.3808 -0.7803 -0.1802 -0.1011 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -27.4130 -22.0161 -20.4742 -20.3549 -19.5117 -19.4176 -18.5890 -18.4836 -16.5221 -16.0302 -15.1505 -14.3881 -13.9538 -13.8918 -12.7006 -12.4607 -12.3878 -12.2732 -10.9351 -10.7269 -10.2458 -9.5893 -9.1784 -9.0876 -9.0682 -9.0163 -8.4042 -8.2295 -8.1131 -7.7692 -7.2199 -6.9173 -6.6662 -6.4767 -6.1094 -5.9551 -5.8030 -5.0649 -3.7886 -2.9687 -1.5171 -0.8054 0.6137 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -27.4133 -21.8586 -20.8994 -20.5571 -19.6224 -18.9992 -18.0967 -17.7934 -17.2120 -16.4695 -15.1693 -14.8941 -14.3542 -13.9348 -12.7871 -12.1345 -11.8007 -11.7132 -10.5519 -10.0998 -9.8698 -9.6457 -9.6163 -9.5064 -9.2998 -9.2083 -8.6306 -8.3462 -8.0597 -7.7687 -7.2140 -7.0847 -6.7096 -6.3104 -6.2282 -6.0028 -5.5809 -4.9229 -4.3611 -3.2240 -1.0746 -0.4708 -0.0756 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -27.4127 -21.6297 -21.2814 -20.6400 -19.6990 -18.4690 -17.8673 -17.5846 -17.1050 -17.0153 -15.7135 -14.9968 -14.7124 -13.5651 -13.1872 -11.4421 -11.3534 -10.9672 -10.6261 -10.3633 -10.1456 -9.8484 -9.7039 -9.4242 -9.3573 -8.9030 -8.6398 -8.5189 -8.0681 -7.7692 -7.5226 -7.0744 -6.8423 -6.5072 -6.1958 -5.7380 -5.2340 -5.0510 -4.7261 -3.3460 -0.8061 -0.6009 -0.1610 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -27.4137 -21.6643 -21.0752 -20.9286 -19.1628 -19.0735 -17.9041 -17.3892 -17.3094 -16.5468 -15.5298 -15.2901 -15.2349 -13.2800 -12.3244 -12.1935 -11.6829 -11.0133 -10.4594 -10.2423 -10.1263 -9.7299 -9.7103 -9.3888 -9.2006 -9.1764 -8.8919 -8.0893 -7.9761 -7.8994 -7.5927 -7.1643 -6.6167 -6.4353 -6.1968 -6.1345 -5.2364 -5.0457 -4.5632 -3.3036 -0.9758 -0.6341 -0.2327 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -27.4143 -21.4489 -21.3227 -21.0145 -19.1614 -18.5802 -18.5011 -16.9247 -16.9012 -16.8110 -15.8183 -15.5411 -15.4842 -12.7934 -12.6863 -11.9959 -11.0614 -11.0044 -10.5580 -10.4276 -10.2748 -10.0541 -9.7396 -9.3809 -9.1103 -8.9768 -8.4127 -8.3151 -8.0677 -7.9445 -7.6504 -7.3243 -6.6370 -6.4938 -6.2036 -5.8803 -5.5837 -4.7983 -4.6495 -3.3161 -0.9237 -0.8761 -0.2839 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -27.4129 -22.0953 -20.1929 -19.9042 -19.8116 -19.2676 -19.1992 -18.8957 -15.8744 -15.8522 -14.9360 -14.9144 -13.4401 -12.9963 -12.9899 -12.9201 -12.8636 -11.8915 -11.7974 -11.3211 -10.3942 -9.4828 -8.9795 -8.9507 -8.8446 -8.6152 -8.5495 -8.3218 -7.8395 -7.5441 -7.3260 -7.0189 -6.7859 -6.4490 -6.3846 -5.7380 -5.6748 -5.2219 -3.2920 -2.7384 -1.9520 -1.0623 0.9197 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -27.4129 -21.9767 -20.6975 -20.1012 -20.0022 -18.8426 -18.7747 -18.1945 -16.5209 -16.4841 -14.6861 -14.6471 -14.4382 -13.3909 -13.3327 -12.3805 -12.3725 -11.3819 -11.2500 -10.4761 -10.0604 -9.6627 -9.3631 -9.2273 -9.1045 -8.7566 -8.7347 -8.3210 -8.1029 -7.6301 -7.3266 -6.8538 -6.8226 -6.2129 -6.1084 -6.0298 -5.8443 -5.0058 -3.9626 -3.0782 -1.3128 -0.7421 0.3632 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -27.4139 -21.7811 -21.1277 -20.2203 -20.1182 -18.3472 -18.2869 -17.4562 -17.1710 -17.1202 -15.3635 -14.4359 -14.3943 -13.7951 -13.7438 -11.6384 -11.6010 -10.9655 -10.7692 -10.2655 -10.0178 -10.0166 -9.4970 -9.2197 -9.1766 -9.0072 -8.9383 -8.6501 -8.0783 -7.4376 -7.4027 -7.2176 -6.8271 -6.4065 -6.1089 -5.7467 -5.5456 -4.8898 -4.6118 -3.3239 -0.6966 -0.6166 -0.1346 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -27.4128 -21.5671 -21.4200 -20.2599 -20.1568 -17.8092 -17.7836 -17.7634 -17.6820 -16.9594 -15.9133 -14.1866 -14.1349 -14.1030 -14.0613 -11.0268 -10.8294 -10.8084 -10.7570 -10.6532 -10.5354 -10.0155 -9.5564 -9.2580 -9.1645 -9.1580 -8.8281 -8.2282 -8.0992 -8.0509 -7.2453 -7.2045 -6.9236 -6.5351 -6.1789 -5.2852 -5.2153 -5.1592 -4.9868 -3.3813 -0.7806 -0.1797 -0.1004 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -27.4130 -22.0161 -20.4741 -20.3550 -19.5120 -19.4172 -18.5889 -18.4837 -16.5222 -16.0301 -15.1505 -14.3881 -13.9543 -13.8914 -12.7005 -12.4610 -12.3877 -12.2728 -10.9356 -10.7269 -10.2456 -9.5899 -9.1777 -9.0875 -9.0685 -9.0163 -8.4033 -8.2298 -8.1134 -7.7694 -7.2189 -6.9186 -6.6665 -6.4768 -6.1084 -5.9548 -5.8038 -5.0647 -3.7891 -2.9682 -1.5175 -0.8052 0.6135 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -27.4133 -21.8586 -20.8993 -20.5571 -19.6225 -18.9991 -18.0967 -17.7934 -17.2120 -16.4694 -15.1693 -14.8942 -14.3542 -13.9348 -12.7870 -12.1344 -11.8007 -11.7132 -10.5525 -10.0996 -9.8704 -9.6450 -9.6162 -9.5067 -9.2995 -9.2083 -8.6302 -8.3463 -8.0598 -7.7691 -7.2132 -7.0848 -6.7102 -6.3092 -6.2292 -6.0032 -5.5804 -4.9226 -4.3618 -3.2237 -1.0751 -0.4704 -0.0761 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -27.4133 -21.8586 -20.8993 -20.5571 -19.6225 -18.9991 -18.0967 -17.7934 -17.2120 -16.4694 -15.1693 -14.8942 -14.3542 -13.9347 -12.7871 -12.1345 -11.8005 -11.7132 -10.5521 -10.1003 -9.8709 -9.6454 -9.6159 -9.5063 -9.2993 -9.2084 -8.6302 -8.3467 -8.0590 -7.7689 -7.2140 -7.0849 -6.7092 -6.3109 -6.2282 -6.0032 -5.5803 -4.9224 -4.3619 -3.2238 -1.0751 -0.4708 -0.0753 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -27.4127 -21.6297 -21.2814 -20.6400 -19.6990 -18.4689 -17.8674 -17.5847 -17.1048 -17.0154 -15.7135 -14.9968 -14.7124 -13.5651 -13.1871 -11.4417 -11.3534 -10.9676 -10.6267 -10.3627 -10.1456 -9.8487 -9.7040 -9.4239 -9.3572 -8.9027 -8.6404 -8.5186 -8.0680 -7.7694 -7.5229 -7.0732 -6.8431 -6.5070 -6.1961 -5.7382 -5.2338 -5.0503 -4.7268 -3.3459 -0.8060 -0.6014 -0.1608 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -27.4127 -21.6297 -21.2813 -20.6400 -19.6990 -18.4689 -17.8674 -17.5845 -17.1049 -17.0156 -15.7135 -14.9967 -14.7124 -13.5650 -13.1872 -11.4421 -11.3529 -10.9676 -10.6265 -10.3633 -10.1456 -9.8485 -9.7041 -9.4242 -9.3571 -8.9026 -8.6401 -8.5192 -8.0675 -7.7695 -7.5222 -7.0737 -6.8426 -6.5077 -6.1960 -5.7381 -5.2340 -5.0503 -4.7264 -3.3463 -0.8064 -0.6010 -0.1603 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -27.4137 -21.6643 -21.0751 -20.9287 -19.1632 -19.0731 -17.9041 -17.3893 -17.3094 -16.5467 -15.5298 -15.2906 -15.2344 -13.2800 -12.3246 -12.1930 -11.6827 -11.0137 -10.4603 -10.2422 -10.1261 -9.7301 -9.7098 -9.3886 -9.2000 -9.1768 -8.8920 -8.0888 -7.9765 -7.8995 -7.5933 -7.1629 -6.6169 -6.4363 -6.1974 -6.1338 -5.2363 -5.0449 -4.5640 -3.3035 -0.9762 -0.6344 -0.2322 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -27.4143 -21.4490 -21.3226 -21.0146 -19.1614 -18.5797 -18.5015 -16.9241 -16.9015 -16.8113 -15.8182 -15.5410 -15.4843 -12.7930 -12.6868 -11.9956 -11.0615 -11.0041 -10.5591 -10.4274 -10.2751 -10.0538 -9.7391 -9.3811 -9.1100 -8.9772 -8.4132 -8.3146 -8.0678 -7.9452 -7.6493 -7.3243 -6.6362 -6.4958 -6.2030 -5.8801 -5.5839 -4.7980 -4.6497 -3.3163 -0.9239 -0.8761 -0.2836 the Fermi energy is -3.2147 ev ! total energy = -252.32714235 Ry Harris-Foulkes estimate = -252.32713959 Ry estimated scf accuracy < 0.00000086 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell convergence has been achieved in 13 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 3191.8 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 8.7 total cpu time spent up to now is 39050.3 secs total energy = -252.24700782 Ry Harris-Foulkes estimate = -268.54994708 Ry estimated scf accuracy < 0.00581274 Ry total magnetization = 0.13 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 3.6 total cpu time spent up to now is 45301.0 secs total energy = -252.24764709 Ry Harris-Foulkes estimate = -268.54883595 Ry estimated scf accuracy < 0.00417890 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-06, avg # of iterations = 3.3 total cpu time spent up to now is 50989.3 secs total energy = -252.24878315 Ry Harris-Foulkes estimate = -268.54774171 Ry estimated scf accuracy < 0.00028779 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.4 total cpu time spent up to now is 56500.3 secs total energy = -252.24884311 Ry Harris-Foulkes estimate = -268.54766356 Ry estimated scf accuracy < 0.00000710 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 3.6 total cpu time spent up to now is 62963.8 secs total energy = -252.24884559 Ry Harris-Foulkes estimate = -268.54766284 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.9 Magnetic moment per site: atom: 1 charge: 1.6573 magn: 0.0042 constr: 0.0000 atom: 2 charge: 1.6545 magn: 0.0042 constr: 0.0000 atom: 3 charge: 1.6489 magn: 0.0103 constr: 0.0000 atom: 4 charge: 1.6590 magn: -0.0027 constr: 0.0000 atom: 5 charge: 1.6574 magn: -0.0027 constr: 0.0000 atom: 6 charge: 1.6506 magn: -0.0034 constr: 0.0000 atom: 7 charge: 1.6489 magn: 0.0103 constr: 0.0000 atom: 8 charge: 1.6525 magn: 0.0086 constr: 0.0000 atom: 9 charge: 1.6476 magn: 0.0103 constr: 0.0000 atom: 10 charge: 1.6573 magn: -0.0027 constr: 0.0000 atom: 11 charge: 1.5655 magn: -0.0006 constr: 0.0000 atom: 12 charge: 1.6574 magn: -0.0027 constr: 0.0000 atom: 13 charge: 1.6545 magn: 0.0042 constr: 0.0000 atom: 14 charge: 1.6521 magn: 0.0086 constr: 0.0000 atom: 15 charge: 1.6525 magn: 0.0086 constr: 0.0000 atom: 16 charge: 1.6608 magn: -0.0020 constr: 0.0000 atom: 17 charge: 1.6573 magn: -0.0027 constr: 0.0000 atom: 18 charge: 1.6590 magn: -0.0027 constr: 0.0000 atom: 19 charge: 5.2495 magn: 0.0121 constr: 0.0000 total cpu time spent up to now is 68942.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0411 -25.1249 -22.4216 -22.4212 -22.4191 -22.3144 -22.3144 -22.0954 -17.7141 -17.6665 -17.6271 -17.6265 -15.2595 -15.2591 -14.6414 -14.4298 -14.4290 -14.3672 -14.3215 -14.3207 -12.0925 -10.9829 -10.6331 -10.6312 -10.3158 -10.2796 -10.2790 -10.2057 -8.8506 -8.8488 -8.4593 -8.3207 -8.3204 -7.8662 -7.8650 -7.1569 -7.1560 -6.2424 -1.7911 -1.7450 -1.7442 -0.3119 1.2818 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0367 -25.1164 -23.0401 -22.7290 -22.6084 -22.0215 -21.9430 -21.6084 -18.3468 -18.2903 -17.2666 -17.2391 -15.6155 -15.0602 -15.0112 -14.9907 -14.9741 -13.8908 -13.7919 -13.2533 -12.0883 -11.1016 -10.7806 -10.7134 -10.6089 -10.3543 -10.2788 -10.0419 -9.1705 -8.9903 -8.7938 -8.4932 -8.1647 -7.8099 -7.7334 -7.3135 -7.2502 -6.2112 -3.6802 -2.0073 -1.1604 -0.1863 1.3361 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -31.0428 -25.0197 -23.6284 -22.9786 -22.8505 -21.5891 -21.5082 -20.8744 -19.0929 -19.0171 -17.0073 -16.9589 -16.7346 -15.5806 -15.5205 -14.3688 -14.3599 -13.3486 -13.2131 -12.2845 -11.8389 -11.4093 -11.1758 -10.9490 -10.9210 -10.4954 -10.4762 -9.8117 -9.8010 -9.1390 -8.9120 -8.5375 -8.3663 -7.7474 -7.5707 -7.4146 -7.2440 -6.0991 -4.9720 -2.9534 -0.5516 0.0801 1.2636 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0874 -24.8305 -24.1210 -23.1220 -23.0111 -21.0691 -21.0066 -20.1108 -19.8047 -19.7461 -17.7486 -16.7489 -16.6926 -16.0444 -15.9840 -13.5912 -13.5448 -12.9207 -12.7172 -12.1085 -11.8669 -11.8433 -11.2374 -11.0590 -10.9343 -10.7502 -10.6612 -10.2561 -9.7445 -9.1364 -9.0372 -8.6455 -8.5470 -8.1969 -7.7903 -7.0099 -6.7661 -6.0790 -5.7153 -4.0601 0.0635 0.1405 0.6685 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0949 -24.6023 -24.4420 -23.1678 -23.0584 -20.4953 -20.4647 -20.4420 -20.3616 -19.6113 -18.3117 -16.4878 -16.4106 -16.3738 -16.3333 -12.9642 -12.7308 -12.7132 -12.6489 -12.5762 -12.4761 -11.8315 -11.3045 -11.1003 -10.9025 -10.8809 -10.4746 -9.9494 -9.7505 -9.7177 -8.9129 -8.6425 -8.5495 -8.4065 -7.9401 -6.4445 -6.3995 -6.3649 -6.2114 -4.2821 -0.0301 0.6279 0.7011 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0357 -25.0538 -23.3760 -23.2405 -22.3077 -22.2096 -21.3023 -21.1764 -19.0724 -18.5333 -17.4946 -16.6817 -16.1962 -16.1322 -14.7002 -14.4920 -14.4294 -14.3376 -12.8260 -12.6137 -11.9825 -11.2864 -10.9945 -10.8794 -10.8249 -10.7492 -10.1194 -9.9422 -9.5801 -9.2323 -8.8077 -8.6192 -8.0984 -7.8217 -7.6118 -7.4120 -7.2793 -6.1234 -4.7706 -2.5304 -0.7592 0.0434 1.5538 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0669 -24.9064 -23.8630 -23.4847 -22.4575 -21.7744 -20.7885 -20.4580 -19.8414 -19.0410 -17.5279 -17.2386 -16.6507 -16.2003 -14.9281 -14.1017 -13.8369 -13.6718 -12.4036 -11.9252 -11.6900 -11.4620 -11.3963 -11.2960 -11.1161 -10.9288 -10.2610 -10.0180 -9.7257 -9.3253 -8.9441 -8.7259 -8.2080 -8.0269 -7.7230 -7.4836 -6.7814 -6.0788 -5.4256 -3.6308 -0.3386 0.3284 0.7377 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0869 -24.6687 -24.2890 -23.5844 -22.5539 -21.2088 -20.5593 -20.2481 -19.7500 -19.6372 -18.1123 -17.3511 -17.0430 -15.7993 -15.3785 -13.4464 -13.2992 -12.8812 -12.5036 -12.2232 -12.0018 -11.6699 -11.4971 -11.2181 -11.1151 -10.5826 -10.3412 -10.2202 -9.6904 -9.4637 -9.1833 -8.6946 -8.3810 -8.2712 -7.9448 -6.9984 -6.4061 -6.2521 -5.8778 -4.1538 -0.0749 0.1490 0.6356 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0781 -24.7039 -24.0600 -23.8992 -21.9629 -21.8677 -20.5979 -20.0413 -19.9482 -19.1462 -17.9122 -17.6654 -17.6048 -15.4962 -14.4372 -14.2907 -13.6098 -12.9295 -12.2978 -12.0822 -11.9379 -11.5767 -11.5518 -11.1260 -10.9603 -10.9339 -10.5258 -9.7980 -9.6053 -9.5367 -9.2760 -8.8548 -8.3185 -8.0367 -7.7950 -7.4828 -6.4041 -6.2363 -5.6874 -3.9851 -0.2713 0.1116 0.5618 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0777 -24.4725 -24.3301 -23.9939 -21.9652 -21.3298 -21.2479 -19.5514 -19.5377 -19.4262 -18.2154 -17.9322 -17.8603 -14.9645 -14.8406 -14.0906 -12.9415 -12.8861 -12.4065 -12.2875 -12.1504 -11.8681 -11.5876 -11.0893 -10.8132 -10.6989 -10.1563 -9.9889 -9.7530 -9.5449 -9.3604 -8.9622 -8.4128 -8.1460 -7.7402 -7.1950 -6.7967 -5.9393 -5.8044 -4.0519 -0.2077 -0.1743 0.5048 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0367 -25.1164 -23.0402 -22.7288 -22.6087 -22.0213 -21.9430 -21.6085 -18.3467 -18.2905 -17.2668 -17.2389 -15.6157 -15.0601 -15.0116 -14.9904 -14.9740 -13.8906 -13.7920 -13.2536 -12.0882 -11.1021 -10.7796 -10.7140 -10.6091 -10.3543 -10.2788 -10.0417 -9.1713 -8.9896 -8.7937 -8.4933 -8.1659 -7.8108 -7.7317 -7.3131 -7.2508 -6.2112 -3.6819 -2.0068 -1.1607 -0.1864 1.3361 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -31.0427 -25.0197 -23.6284 -22.9784 -22.8507 -21.5890 -21.5082 -20.8745 -19.0927 -19.0173 -17.0072 -16.9588 -16.7348 -15.5805 -15.5205 -14.3688 -14.3600 -13.3481 -13.2131 -12.2856 -11.8384 -11.4099 -11.1757 -10.9486 -10.9205 -10.4958 -10.4762 -9.8107 -9.8011 -9.1389 -8.9127 -8.5370 -8.3667 -7.7465 -7.5718 -7.4149 -7.2434 -6.0989 -4.9723 -2.9527 -0.5516 0.0799 1.2641 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0874 -24.8305 -24.1210 -23.1218 -23.0113 -21.0689 -21.0067 -20.1109 -19.8046 -19.7464 -17.7485 -16.7489 -16.6925 -16.0442 -15.9841 -13.5914 -13.5449 -12.9199 -12.7171 -12.1092 -11.8670 -11.8443 -11.2374 -11.0585 -10.9338 -10.7502 -10.6620 -10.2559 -9.7432 -9.1374 -9.0372 -8.6456 -8.5467 -8.1965 -7.7911 -7.0103 -6.7656 -6.0785 -5.7158 -4.0610 0.0635 0.1398 0.6695 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0950 -24.6024 -24.4419 -23.1677 -23.0586 -20.4943 -20.4650 -20.4427 -20.3617 -19.6116 -18.3116 -16.4879 -16.4101 -16.3736 -16.3338 -12.9646 -12.7309 -12.7133 -12.6491 -12.5752 -12.4759 -11.8330 -11.3047 -11.1000 -10.9025 -10.8813 -10.4740 -9.9506 -9.7492 -9.7171 -8.9125 -8.6436 -8.5497 -8.4057 -7.9408 -6.4444 -6.3994 -6.3660 -6.2102 -4.2836 -0.0304 0.6284 0.7017 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0356 -25.0537 -23.3759 -23.2406 -22.3080 -22.2092 -21.3022 -21.1765 -19.0724 -18.5332 -17.4947 -16.6817 -16.1967 -16.1317 -14.7001 -14.4924 -14.4292 -14.3371 -12.8265 -12.6137 -11.9822 -11.2871 -10.9938 -10.8794 -10.8248 -10.7493 -10.1184 -9.9426 -9.5805 -9.2323 -8.8060 -8.6204 -8.0992 -7.8209 -7.6110 -7.4131 -7.2787 -6.1232 -4.7710 -2.5288 -0.7596 0.0436 1.5537 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0668 -24.9064 -23.8630 -23.4847 -22.4575 -21.7743 -20.7886 -20.4580 -19.8415 -19.0409 -17.5279 -17.2387 -16.6507 -16.2003 -14.9280 -14.1015 -13.8368 -13.6719 -12.4042 -11.9249 -11.6906 -11.4611 -11.3965 -11.2963 -11.1159 -10.9286 -10.2601 -10.0185 -9.7260 -9.3257 -8.9435 -8.7255 -8.2087 -8.0260 -7.7230 -7.4843 -6.7807 -6.0784 -5.4262 -3.6294 -0.3392 0.3289 0.7374 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0668 -24.9064 -23.8630 -23.4847 -22.4575 -21.7742 -20.7885 -20.4581 -19.8415 -19.0409 -17.5278 -17.2388 -16.6507 -16.2003 -14.9280 -14.1016 -13.8366 -13.6719 -12.4037 -11.9257 -11.6912 -11.4617 -11.3957 -11.2959 -11.1156 -10.9288 -10.2603 -10.0187 -9.7249 -9.3258 -8.9441 -8.7255 -8.2079 -8.0265 -7.7236 -7.4840 -6.7807 -6.0783 -5.4264 -3.6300 -0.3391 0.3283 0.7381 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0869 -24.6687 -24.2890 -23.5844 -22.5539 -21.2087 -20.5594 -20.2482 -19.7497 -19.6373 -18.1123 -17.3511 -17.0430 -15.7994 -15.3784 -13.4461 -13.2990 -12.8816 -12.5043 -12.2225 -12.0019 -11.6701 -11.4971 -11.2180 -11.1148 -10.5822 -10.3419 -10.2200 -9.6903 -9.4640 -9.1835 -8.6938 -8.3815 -8.2709 -7.9451 -6.9987 -6.4058 -6.2515 -5.8786 -4.1535 -0.0748 0.1485 0.6357 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0869 -24.6688 -24.2890 -23.5844 -22.5540 -21.2087 -20.5594 -20.2480 -19.7499 -19.6375 -18.1123 -17.3511 -17.0430 -15.7993 -15.3785 -13.4462 -13.2988 -12.8816 -12.5040 -12.2232 -12.0018 -11.6701 -11.4972 -11.2177 -11.1155 -10.5821 -10.3416 -10.2206 -9.6894 -9.4641 -9.1833 -8.6941 -8.3799 -8.2726 -7.9453 -6.9986 -6.4061 -6.2513 -5.8784 -4.1548 -0.0753 0.1489 0.6363 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0781 -24.7039 -24.0599 -23.8992 -21.9633 -21.8672 -20.5980 -20.0414 -19.9482 -19.1461 -17.9121 -17.6660 -17.6043 -15.4962 -14.4374 -14.2902 -13.6096 -12.9299 -12.2988 -12.0820 -11.9376 -11.5769 -11.5514 -11.1259 -10.9594 -10.9347 -10.5257 -9.7979 -9.6052 -9.5370 -9.2768 -8.8535 -8.3177 -8.0380 -7.7952 -7.4827 -6.4039 -6.2356 -5.6882 -3.9847 -0.2717 0.1113 0.5623 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0778 -24.4726 -24.3300 -23.9939 -21.9653 -21.3294 -21.2484 -19.5509 -19.5380 -19.4265 -18.2153 -17.9321 -17.8605 -14.9641 -14.8410 -14.0904 -12.9417 -12.8857 -12.4076 -12.2873 -12.1506 -11.8677 -11.5870 -11.0895 -10.8131 -10.6992 -10.1569 -9.9882 -9.7532 -9.5454 -9.3596 -8.9621 -8.4122 -8.1470 -7.7404 -7.1947 -6.7968 -5.9388 -5.8048 -4.0525 -0.2079 -0.1743 0.5051 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0180 -25.1186 -22.4176 -22.4172 -22.4139 -22.3066 -22.3065 -22.0850 -17.7174 -17.6720 -17.6093 -17.6087 -15.2577 -15.2573 -14.6352 -14.4246 -14.4238 -14.3619 -14.3169 -14.3161 -12.0706 -10.9617 -10.6266 -10.6248 -10.3140 -10.2781 -10.2775 -10.2035 -8.8410 -8.8392 -8.4461 -8.3088 -8.3085 -7.8493 -7.8482 -7.1536 -7.1527 -6.2150 -1.8145 -1.6834 -1.6827 -0.3053 1.2845 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0127 -25.1084 -23.0325 -22.7208 -22.5995 -22.0134 -21.9359 -21.5989 -18.3377 -18.2828 -17.2577 -17.2312 -15.6086 -15.0539 -15.0080 -14.9874 -14.9679 -13.8840 -13.7861 -13.2470 -12.0638 -11.0809 -10.7737 -10.7041 -10.6064 -10.3509 -10.2751 -10.0384 -9.1521 -8.9737 -8.7812 -8.4771 -8.1460 -7.7887 -7.7183 -7.3088 -7.2457 -6.1799 -3.6146 -1.9334 -1.1336 -0.1718 1.3389 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -31.0111 -25.0094 -23.6177 -22.9701 -22.8365 -21.5807 -21.4966 -20.8634 -19.0847 -19.0023 -16.9956 -16.9507 -16.7258 -15.5710 -15.5126 -14.3633 -14.3559 -13.3374 -13.2059 -12.2631 -11.8187 -11.3915 -11.1709 -10.9307 -10.9155 -10.4858 -10.4716 -9.8029 -9.7717 -9.1233 -8.8941 -8.5254 -8.3304 -7.7386 -7.5556 -7.3997 -7.2197 -6.0621 -4.9482 -2.7313 -0.5236 0.1083 1.2963 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0528 -24.8204 -24.1101 -23.1132 -22.9973 -21.0603 -20.9951 -20.1001 -19.7962 -19.7312 -17.7395 -16.7386 -16.6847 -16.0349 -15.9758 -13.5834 -13.5405 -12.9044 -12.7095 -12.0847 -11.8626 -11.8248 -11.2169 -11.0528 -10.9227 -10.7460 -10.6510 -10.2267 -9.7284 -9.1269 -9.0249 -8.6023 -8.5385 -8.1828 -7.7828 -6.9836 -6.7447 -6.0519 -5.6893 -3.8257 0.0915 0.1638 0.6999 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0618 -24.5945 -24.4305 -23.1593 -23.0460 -20.4851 -20.4568 -20.4354 -20.3478 -19.5985 -18.3043 -16.4774 -16.4056 -16.3663 -16.3232 -12.9447 -12.7260 -12.7059 -12.6455 -12.5694 -12.4685 -11.8022 -11.2871 -11.0945 -10.8990 -10.8690 -10.4471 -9.9418 -9.7329 -9.7114 -8.9003 -8.5990 -8.5457 -8.3946 -7.9317 -6.4159 -6.3822 -6.3421 -6.1921 -4.0700 -0.0141 0.6492 0.7308 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0080 -25.0450 -23.3685 -23.2300 -22.2982 -22.2008 -21.2956 -21.1650 -19.0635 -18.5233 -17.4864 -16.6726 -16.1882 -16.1252 -14.6968 -14.4845 -14.4255 -14.3305 -12.8143 -12.6074 -11.9573 -11.2674 -10.9880 -10.8767 -10.8189 -10.7369 -10.1119 -9.9379 -9.5604 -9.2126 -8.7943 -8.6063 -8.0748 -7.8004 -7.6032 -7.4065 -7.2615 -6.0903 -4.7486 -2.3740 -0.7344 0.0665 1.5802 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0316 -24.8954 -23.8518 -23.4721 -22.4453 -21.7632 -20.7783 -20.4458 -19.8296 -19.0272 -17.5183 -17.2289 -16.6411 -16.1897 -14.9186 -14.0966 -13.8269 -13.6661 -12.3753 -11.9062 -11.6785 -11.4548 -11.3838 -11.2873 -11.1107 -10.9058 -10.2416 -10.0013 -9.7104 -9.3005 -8.9325 -8.7100 -8.1782 -8.0113 -7.7133 -7.4542 -6.7583 -6.0466 -5.3957 -3.3716 -0.3089 0.3570 0.7713 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0526 -24.6593 -24.2781 -23.5731 -22.5428 -21.1987 -20.5495 -20.2379 -19.7402 -19.6229 -18.1039 -17.3428 -17.0344 -15.7901 -15.3695 -13.4347 -13.2943 -12.8740 -12.4921 -12.2045 -11.9887 -11.6609 -11.4837 -11.2106 -11.0948 -10.5619 -10.3275 -10.2126 -9.6686 -9.4563 -9.1638 -8.6869 -8.3668 -8.2393 -7.9351 -6.9706 -6.3876 -6.2304 -5.8496 -3.9220 -0.0523 0.1776 0.6587 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0429 -24.6936 -24.0508 -23.8848 -21.9508 -21.8573 -20.5874 -20.0339 -19.9325 -19.1327 -17.9034 -17.6550 -17.5974 -15.4859 -14.4275 -14.2809 -13.6049 -12.9217 -12.2696 -12.0758 -11.9206 -11.5683 -11.5458 -11.1087 -10.9457 -10.9206 -10.5025 -9.7844 -9.5985 -9.5013 -9.2694 -8.8456 -8.3062 -8.0234 -7.7643 -7.4504 -6.3842 -6.2132 -5.6550 -3.7333 -0.2396 0.1356 0.5880 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0423 -24.4647 -24.3175 -23.9804 -21.9537 -21.3187 -21.2375 -19.5447 -19.5269 -19.4062 -18.2061 -17.9242 -17.8519 -14.9547 -14.8304 -14.0801 -12.9346 -12.8799 -12.3888 -12.2793 -12.1441 -11.8417 -11.5793 -11.0691 -10.7918 -10.6815 -10.1469 -9.9778 -9.7401 -9.5164 -9.3491 -8.9574 -8.3998 -8.1347 -7.7044 -7.1604 -6.7778 -5.9211 -5.7735 -3.7919 -0.1912 -0.1339 0.5271 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0127 -25.1084 -23.0326 -22.7207 -22.5998 -22.0133 -21.9359 -21.5991 -18.3376 -18.2830 -17.2579 -17.2310 -15.6088 -15.0538 -15.0084 -14.9872 -14.9678 -13.8837 -13.7861 -13.2474 -12.0637 -11.0813 -10.7727 -10.7047 -10.6066 -10.3509 -10.2752 -10.0381 -9.1529 -8.9729 -8.7811 -8.4771 -8.1472 -7.7896 -7.7167 -7.3085 -7.2464 -6.1799 -3.6162 -1.9330 -1.1339 -0.1719 1.3389 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -31.0111 -25.0094 -23.6177 -22.9699 -22.8368 -21.5805 -21.4967 -20.8634 -19.0845 -19.0025 -16.9955 -16.9506 -16.7260 -15.5708 -15.5126 -14.3632 -14.3560 -13.3369 -13.2059 -12.2642 -11.8182 -11.3921 -11.1709 -10.9303 -10.9150 -10.4862 -10.4717 -9.8019 -9.7718 -9.1232 -8.8947 -8.5249 -8.3308 -7.7377 -7.5566 -7.3999 -7.2191 -6.0618 -4.9486 -2.7308 -0.5237 0.1081 1.2969 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0528 -24.8205 -24.1101 -23.1130 -22.9976 -21.0601 -20.9953 -20.1002 -19.7960 -19.7315 -17.7395 -16.7386 -16.6846 -16.0348 -15.9759 -13.5835 -13.5406 -12.9037 -12.7094 -12.0853 -11.8626 -11.8259 -11.2169 -11.0523 -10.9222 -10.7461 -10.6517 -10.2265 -9.7271 -9.1278 -9.0250 -8.6025 -8.5382 -8.1825 -7.7836 -6.9841 -6.7441 -6.0514 -5.6898 -3.8269 0.0916 0.1630 0.7009 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0620 -24.5946 -24.4304 -23.1592 -23.0462 -20.4842 -20.4571 -20.4360 -20.3479 -19.5989 -18.3042 -16.4775 -16.4051 -16.3661 -16.3237 -12.9451 -12.7261 -12.7059 -12.6457 -12.5684 -12.4683 -11.8037 -11.2874 -11.0941 -10.8990 -10.8695 -10.4465 -9.9431 -9.7316 -9.7108 -8.8999 -8.6002 -8.5459 -8.3938 -7.9324 -6.4159 -6.3822 -6.3432 -6.1910 -4.0720 -0.0144 0.6497 0.7314 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0079 -25.0450 -23.3683 -23.2301 -22.2986 -22.2004 -21.2955 -21.1651 -19.0635 -18.5232 -17.4864 -16.6726 -16.1887 -16.1247 -14.6967 -14.4849 -14.4253 -14.3300 -12.8148 -12.6074 -11.9571 -11.2682 -10.9873 -10.8767 -10.8187 -10.7370 -10.1109 -9.9383 -9.5608 -9.2126 -8.7926 -8.6076 -8.0756 -7.7996 -7.6025 -7.4076 -7.2609 -6.0901 -4.7491 -2.3728 -0.7348 0.0667 1.5800 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0315 -24.8954 -23.8518 -23.4721 -22.4452 -21.7631 -20.7784 -20.4458 -19.8297 -19.0271 -17.5182 -17.2290 -16.6411 -16.1897 -14.9185 -14.0963 -13.8267 -13.6662 -12.3760 -11.9059 -11.6790 -11.4539 -11.3840 -11.2876 -11.1105 -10.9056 -10.2406 -10.0019 -9.7106 -9.3009 -8.9319 -8.7097 -8.1789 -8.0104 -7.7133 -7.4548 -6.7576 -6.0463 -5.3962 -3.3702 -0.3094 0.3575 0.7709 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0315 -24.8954 -23.8518 -23.4721 -22.4453 -21.7631 -20.7783 -20.4459 -19.8297 -19.0272 -17.5182 -17.2290 -16.6411 -16.1896 -14.9185 -14.0965 -13.8266 -13.6662 -12.3755 -11.9068 -11.6796 -11.4545 -11.3833 -11.2872 -11.1102 -10.9058 -10.2409 -10.0021 -9.7095 -9.3010 -8.9325 -8.7097 -8.1780 -8.0110 -7.7138 -7.4546 -6.7576 -6.0461 -5.3964 -3.3708 -0.3094 0.3570 0.7717 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0526 -24.6593 -24.2781 -23.5731 -22.5428 -21.1986 -20.5496 -20.2380 -19.7399 -19.6231 -18.1039 -17.3428 -17.0344 -15.7902 -15.3694 -13.4344 -13.2941 -12.8744 -12.4927 -12.2038 -11.9888 -11.6611 -11.4838 -11.2105 -11.0945 -10.5614 -10.3282 -10.2123 -9.6685 -9.4565 -9.1640 -8.6861 -8.3672 -8.2391 -7.9353 -6.9709 -6.3873 -6.2298 -5.8503 -3.9216 -0.0523 0.1771 0.6589 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0527 -24.6594 -24.2781 -23.5731 -22.5429 -21.1986 -20.5497 -20.2378 -19.7401 -19.6233 -18.1038 -17.3428 -17.0344 -15.7901 -15.3696 -13.4345 -13.2939 -12.8744 -12.4924 -12.2045 -11.9887 -11.6612 -11.4839 -11.2102 -11.0952 -10.5614 -10.3278 -10.2130 -9.6675 -9.4566 -9.1639 -8.6864 -8.3658 -8.2407 -7.9356 -6.9708 -6.3876 -6.2296 -5.8501 -3.9232 -0.0528 0.1774 0.6594 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0429 -24.6936 -24.0507 -23.8849 -21.9512 -21.8568 -20.5875 -20.0339 -19.9325 -19.1326 -17.9033 -17.6555 -17.5970 -15.4859 -14.4277 -14.2804 -13.6047 -12.9220 -12.2706 -12.0757 -11.9203 -11.5685 -11.5453 -11.1085 -10.9448 -10.9215 -10.5024 -9.7843 -9.5984 -9.5015 -9.2702 -8.8443 -8.3053 -8.0247 -7.7646 -7.4503 -6.3840 -6.2124 -5.6558 -3.7329 -0.2399 0.1353 0.5885 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0424 -24.4648 -24.3174 -23.9805 -21.9538 -21.3182 -21.2379 -19.5442 -19.5271 -19.4066 -18.2061 -17.9241 -17.8521 -14.9544 -14.8309 -14.0799 -12.9349 -12.8795 -12.3898 -12.2790 -12.1444 -11.8413 -11.5788 -11.0693 -10.7917 -10.6817 -10.1475 -9.9771 -9.7404 -9.5168 -9.3484 -8.9572 -8.3991 -8.1357 -7.7046 -7.1601 -6.7779 -5.9207 -5.7738 -3.7925 -0.1915 -0.1339 0.5274 the Fermi energy is -3.5927 ev ! total energy = -252.24884611 Ry Harris-Foulkes estimate = -268.54766255 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 6 iterations total energy = -252.25547862 Ry Harris-Foulkes estimate = -252.25547865 Ry est. exchange err (dexx) = 0.00663250 Ry - averaged Fock potential = 32.61525105 Ry + Fock energy = -16.32306714 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 71381.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 6.7 total cpu time spent up to now is 86456.8 secs total energy = -252.25783228 Ry Harris-Foulkes estimate = -268.58094611 Ry estimated scf accuracy < 0.00006845 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 93193.2 secs total energy = -252.25784442 Ry Harris-Foulkes estimate = -268.58094578 Ry estimated scf accuracy < 0.00006546 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.21 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 2.8 total cpu time spent up to now is 98686.7 secs total energy = -252.25785971 Ry Harris-Foulkes estimate = -268.58092752 Ry estimated scf accuracy < 0.00000175 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.6 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0050 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0050 constr: 0.0000 atom: 3 charge: 1.6486 magn: 0.0093 constr: 0.0000 atom: 4 charge: 1.6581 magn: -0.0021 constr: 0.0000 atom: 5 charge: 1.6565 magn: -0.0021 constr: 0.0000 atom: 6 charge: 1.6497 magn: -0.0042 constr: 0.0000 atom: 7 charge: 1.6486 magn: 0.0093 constr: 0.0000 atom: 8 charge: 1.6522 magn: 0.0082 constr: 0.0000 atom: 9 charge: 1.6473 magn: 0.0093 constr: 0.0000 atom: 10 charge: 1.6563 magn: -0.0021 constr: 0.0000 atom: 11 charge: 1.5642 magn: -0.0015 constr: 0.0000 atom: 12 charge: 1.6565 magn: -0.0021 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0050 constr: 0.0000 atom: 14 charge: 1.6517 magn: 0.0081 constr: 0.0000 atom: 15 charge: 1.6522 magn: 0.0082 constr: 0.0000 atom: 16 charge: 1.6604 magn: -0.0026 constr: 0.0000 atom: 17 charge: 1.6563 magn: -0.0021 constr: 0.0000 atom: 18 charge: 1.6581 magn: -0.0021 constr: 0.0000 atom: 19 charge: 5.2514 magn: 0.0099 constr: 0.0000 total cpu time spent up to now is 105276.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0259 -25.1367 -22.4359 -22.4354 -22.4320 -22.3239 -22.3238 -22.1034 -17.7291 -17.6832 -17.6374 -17.6368 -15.2708 -15.2704 -14.6547 -14.4432 -14.4424 -14.3813 -14.3354 -14.3346 -12.0871 -10.9779 -10.6428 -10.6410 -10.3354 -10.2978 -10.2973 -10.2245 -8.8534 -8.8516 -8.4636 -8.3174 -8.3171 -7.8642 -7.8631 -7.1779 -7.1770 -6.2409 -1.7913 -1.7261 -1.7254 -0.3072 1.2807 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0175 -25.1273 -23.0516 -22.7422 -22.6157 -22.0340 -21.9529 -21.6172 -18.3615 -18.2997 -17.2771 -17.2528 -15.6273 -15.0712 -15.0223 -15.0014 -14.9864 -13.9025 -13.8057 -13.2659 -12.0824 -11.0978 -10.7903 -10.7203 -10.6265 -10.3685 -10.2950 -10.0578 -9.1695 -8.9938 -8.7911 -8.4948 -8.1592 -7.8104 -7.7322 -7.3313 -7.2690 -6.2048 -3.6681 -1.9599 -1.1582 -0.1770 1.3357 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9928 -25.0171 -23.6241 -22.9834 -22.8362 -21.5939 -21.5005 -20.8714 -19.1000 -18.9990 -17.0013 -16.9635 -16.7331 -15.5778 -15.5237 -14.3700 -14.3657 -13.3447 -13.2187 -12.2613 -11.8187 -11.3885 -11.1837 -10.9276 -10.9266 -10.4911 -10.4854 -9.8120 -9.7493 -9.1324 -8.8836 -8.5281 -8.2937 -7.7474 -7.5648 -7.4074 -7.2026 -6.0456 -4.9541 -2.3559 -0.5288 0.1285 1.3217 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0915 -24.8504 -24.1414 -23.1407 -23.0331 -21.0874 -21.0264 -20.1307 -19.8238 -19.7713 -17.7663 -16.7697 -16.7104 -16.0643 -16.0021 -13.6065 -13.5595 -12.9438 -12.7366 -12.1311 -11.8833 -11.8641 -11.2626 -11.0767 -10.9533 -10.7672 -10.6811 -10.2896 -9.7618 -9.1500 -9.0548 -8.6959 -8.5587 -8.2096 -7.8075 -7.0306 -6.7862 -6.1048 -5.7368 -4.3996 0.0465 0.1230 0.6470 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0927 -24.6203 -24.4578 -23.1846 -23.0758 -20.5140 -20.4788 -20.4571 -20.3819 -19.6312 -18.3245 -16.5074 -16.4268 -16.3883 -16.3489 -12.9809 -12.7459 -12.7263 -12.6633 -12.5929 -12.4936 -11.8490 -11.3233 -11.1164 -10.9178 -10.8962 -10.4946 -9.9641 -9.7645 -9.7370 -8.9225 -8.6796 -8.5684 -8.4084 -7.9513 -6.4550 -6.4092 -6.3870 -6.2246 -4.5133 -0.0354 0.6219 0.6906 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0036 -25.0588 -23.3822 -23.2434 -22.3106 -22.2152 -21.3106 -21.1780 -19.0788 -18.5355 -17.5008 -16.6885 -16.2010 -16.1395 -14.7074 -14.4994 -14.4375 -14.3454 -12.8271 -12.6233 -11.9656 -11.2734 -11.0015 -10.8938 -10.8341 -10.7462 -10.1256 -9.9535 -9.5647 -9.2183 -8.7990 -8.6122 -8.0771 -7.8016 -7.6180 -7.4249 -7.2688 -6.0961 -4.7685 -2.2362 -0.7511 0.0709 1.5776 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0404 -24.9162 -23.8728 -23.4933 -22.4662 -21.7838 -20.7986 -20.4665 -19.8514 -19.0507 -17.5374 -17.2475 -16.6603 -16.2117 -14.9391 -14.1106 -13.8477 -13.6812 -12.3984 -11.9284 -11.6961 -11.4726 -11.4064 -11.3053 -11.1289 -10.9284 -10.2643 -10.0241 -9.7304 -9.3266 -8.9466 -8.7270 -8.2044 -8.0297 -7.7331 -7.4807 -6.7804 -6.0739 -5.4252 -3.5333 -0.3339 0.3347 0.7437 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0883 -24.6877 -24.3074 -23.6032 -22.5731 -21.2268 -20.5779 -20.2668 -19.7694 -19.6594 -18.1278 -17.3682 -17.0595 -15.8189 -15.3969 -13.4658 -13.3140 -12.8967 -12.5202 -12.2419 -12.0197 -11.6861 -11.5172 -11.2360 -11.1380 -10.6043 -10.3605 -10.2386 -9.7120 -9.4811 -9.2036 -8.7136 -8.3913 -8.3014 -7.9572 -7.0189 -6.4184 -6.2725 -5.9005 -4.4468 -0.0883 0.1327 0.6179 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0819 -24.7246 -24.0796 -23.9213 -21.9843 -21.8874 -20.6183 -20.0604 -19.9710 -19.1717 -17.9300 -17.6841 -17.6216 -15.5180 -14.4578 -14.3114 -13.6241 -12.9463 -12.3212 -12.0999 -11.9569 -11.5948 -11.5693 -11.1515 -10.9836 -10.9561 -10.5537 -9.8167 -9.6240 -9.5750 -9.2944 -8.8706 -8.3265 -8.0581 -7.8231 -7.5176 -6.4203 -6.2607 -5.7172 -4.3386 -0.2952 0.0907 0.5364 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0807 -24.4927 -24.3497 -24.0148 -21.9857 -21.3488 -21.2683 -19.5705 -19.5588 -19.4533 -18.2323 -17.9498 -17.8756 -14.9861 -14.8607 -14.1116 -12.9574 -12.9007 -12.4256 -12.3047 -12.1666 -11.8906 -11.6051 -11.1140 -10.8395 -10.7233 -10.1738 -10.0127 -9.7732 -9.5779 -9.3779 -8.9817 -8.4183 -8.1588 -7.7754 -7.2240 -6.8157 -5.9573 -5.8321 -4.3936 -0.2208 -0.2034 0.4838 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0175 -25.1274 -23.0517 -22.7423 -22.6161 -22.0340 -21.9530 -21.6174 -18.3616 -18.3001 -17.2774 -17.2528 -15.6276 -15.0711 -15.0227 -15.0012 -14.9864 -13.9023 -13.8058 -13.2663 -12.0826 -11.0984 -10.7894 -10.7209 -10.6267 -10.3686 -10.2952 -10.0576 -9.1708 -8.9934 -8.7911 -8.4952 -8.1607 -7.8116 -7.7307 -7.3310 -7.2697 -6.2050 -3.6738 -1.9597 -1.1588 -0.1773 1.3357 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9928 -25.0171 -23.6241 -22.9832 -22.8365 -21.5937 -21.5006 -20.8715 -19.0997 -18.9992 -17.0012 -16.9634 -16.7333 -15.5776 -15.5238 -14.3700 -14.3658 -13.3443 -13.2187 -12.2624 -11.8182 -11.3892 -11.1836 -10.9271 -10.9261 -10.4916 -10.4854 -9.8110 -9.7495 -9.1322 -8.8842 -8.5276 -8.2942 -7.7466 -7.5658 -7.4076 -7.2020 -6.0454 -4.9544 -2.3559 -0.5289 0.1282 1.3222 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0915 -24.8505 -24.1413 -23.1405 -23.0334 -21.0872 -21.0266 -20.1308 -19.8236 -19.7716 -17.7663 -16.7697 -16.7103 -16.0641 -16.0022 -13.6067 -13.5596 -12.9429 -12.7365 -12.1318 -11.8834 -11.8651 -11.2627 -11.0761 -10.9528 -10.7673 -10.6818 -10.2894 -9.7605 -9.1509 -9.0548 -8.6961 -8.5583 -8.2092 -7.8082 -7.0310 -6.7857 -6.1042 -5.7373 -4.4000 0.0465 0.1224 0.6480 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0927 -24.6204 -24.4577 -23.1844 -23.0760 -20.5129 -20.4791 -20.4577 -20.3820 -19.6315 -18.3244 -16.5075 -16.4262 -16.3881 -16.3494 -12.9812 -12.7459 -12.7263 -12.6634 -12.5919 -12.4934 -11.8504 -11.3235 -11.1160 -10.9178 -10.8967 -10.4939 -9.9653 -9.7632 -9.7365 -8.9221 -8.6805 -8.5686 -8.4076 -7.9519 -6.4548 -6.4091 -6.3881 -6.2234 -4.5139 -0.0357 0.6224 0.6913 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0036 -25.0588 -23.3821 -23.2435 -22.3110 -22.2147 -21.3105 -21.1781 -19.0789 -18.5355 -17.5009 -16.6885 -16.2015 -16.1390 -14.7073 -14.4998 -14.4374 -14.3449 -12.8277 -12.6233 -11.9654 -11.2742 -11.0008 -10.8938 -10.8339 -10.7464 -10.1246 -9.9539 -9.5652 -9.2183 -8.7974 -8.6135 -8.0780 -7.8008 -7.6172 -7.4260 -7.2682 -6.0960 -4.7689 -2.2358 -0.7516 0.0710 1.5774 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0401 -24.9160 -23.8726 -23.4932 -22.4661 -21.7836 -20.7986 -20.4664 -19.8513 -19.0504 -17.5372 -17.2475 -16.6602 -16.2116 -14.9389 -14.1103 -13.8475 -13.6813 -12.3989 -11.9279 -11.6965 -11.4716 -11.4065 -11.3055 -11.1286 -10.9279 -10.2632 -10.0245 -9.7305 -9.3267 -8.9459 -8.7265 -8.2048 -8.0287 -7.7330 -7.4811 -6.7795 -6.0732 -5.4255 -3.5281 -0.3343 0.3355 0.7437 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0403 -24.9161 -23.8727 -23.4933 -22.4662 -21.7836 -20.7986 -20.4666 -19.8513 -19.0505 -17.5372 -17.2476 -16.6602 -16.2116 -14.9390 -14.1105 -13.8473 -13.6813 -12.3984 -11.9288 -11.6972 -11.4723 -11.4058 -11.3051 -11.1283 -10.9282 -10.2635 -10.0248 -9.7295 -9.3270 -8.9466 -8.7265 -8.2041 -8.0293 -7.7336 -7.4810 -6.7796 -6.0732 -5.4257 -3.5303 -0.3343 0.3349 0.7443 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0883 -24.6877 -24.3074 -23.6032 -22.5731 -21.2267 -20.5780 -20.2669 -19.7691 -19.6596 -18.1278 -17.3682 -17.0595 -15.8190 -15.3968 -13.4655 -13.3139 -12.8971 -12.5209 -12.2412 -12.0199 -11.6863 -11.5173 -11.2359 -11.1377 -10.6039 -10.3611 -10.2383 -9.7120 -9.4813 -9.2038 -8.7128 -8.3919 -8.3010 -7.9574 -7.0192 -6.4180 -6.2718 -5.9013 -4.4467 -0.0883 0.1322 0.6181 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0883 -24.6877 -24.3074 -23.6032 -22.5732 -21.2267 -20.5780 -20.2667 -19.7693 -19.6597 -18.1278 -17.3682 -17.0595 -15.8189 -15.3969 -13.4657 -13.3137 -12.8971 -12.5206 -12.2419 -12.0198 -11.6863 -11.5174 -11.2356 -11.1383 -10.6038 -10.3608 -10.2390 -9.7110 -9.4814 -9.2036 -8.7131 -8.3902 -8.3028 -7.9577 -7.0190 -6.4183 -6.2716 -5.9010 -4.4472 -0.0887 0.1326 0.6186 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0819 -24.7246 -24.0795 -23.9214 -21.9847 -21.8869 -20.6184 -20.0604 -19.9710 -19.1716 -17.9299 -17.6847 -17.6211 -15.5181 -14.4580 -14.3108 -13.6239 -12.9467 -12.3222 -12.0998 -11.9567 -11.5949 -11.5688 -11.1513 -10.9828 -10.9569 -10.5536 -9.8165 -9.6239 -9.5753 -9.2952 -8.8693 -8.3257 -8.0596 -7.8233 -7.5175 -6.4201 -6.2598 -5.7180 -4.3383 -0.2956 0.0904 0.5370 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0807 -24.4928 -24.3496 -24.0149 -21.9857 -21.3483 -21.2687 -19.5699 -19.5591 -19.4537 -18.2322 -17.9497 -17.8758 -14.9857 -14.8612 -14.1113 -12.9577 -12.9003 -12.4268 -12.3044 -12.1669 -11.8902 -11.6045 -11.1142 -10.8393 -10.7236 -10.1744 -10.0120 -9.7734 -9.5785 -9.3771 -8.9816 -8.4176 -8.1599 -7.7755 -7.2237 -6.8158 -5.9567 -5.8325 -4.3940 -0.2209 -0.2035 0.4841 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0056 -25.1305 -22.4311 -22.4307 -22.4280 -22.3161 -22.3160 -22.0946 -17.7335 -17.6876 -17.6201 -17.6194 -15.2693 -15.2689 -14.6492 -14.4383 -14.4375 -14.3767 -14.3308 -14.3300 -12.0670 -10.9590 -10.6371 -10.6353 -10.3335 -10.2966 -10.2960 -10.2223 -8.8441 -8.8423 -8.4535 -8.3033 -8.3030 -7.8470 -7.8460 -7.1749 -7.1740 -6.2166 -1.8093 -1.6665 -1.6659 -0.3029 1.2829 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9961 -25.1148 -23.0383 -22.7256 -22.6052 -22.0197 -21.9443 -21.6052 -18.3396 -18.2915 -17.2666 -17.2404 -15.6162 -15.0629 -15.0169 -14.9969 -14.9762 -13.8942 -13.7969 -13.2580 -12.0518 -11.0733 -10.7809 -10.7095 -10.6213 -10.3638 -10.2885 -10.0520 -9.1331 -8.9607 -8.7764 -8.4596 -8.1307 -7.7725 -7.7090 -7.3247 -7.2626 -6.1685 -3.4225 -1.8931 -1.1165 -0.1575 1.3384 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9710 -25.0109 -23.6182 -22.9773 -22.8293 -21.5877 -21.4945 -20.8644 -19.0940 -18.9930 -16.9949 -16.9577 -16.7283 -15.5728 -15.5188 -14.3673 -14.3634 -13.3385 -13.2141 -12.2494 -11.8053 -11.3796 -11.1808 -10.9236 -10.9173 -10.4857 -10.4826 -9.8064 -9.7362 -9.1211 -8.8745 -8.5192 -8.2784 -7.7424 -7.5559 -7.3954 -7.1912 -6.0251 -4.9366 -2.2935 -0.5057 0.1443 1.3386 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0577 -24.8398 -24.1299 -23.1312 -23.0190 -21.0780 -21.0148 -20.1196 -19.8146 -19.7558 -17.7570 -16.7592 -16.7022 -16.0547 -15.9936 -13.5989 -13.5552 -12.9274 -12.7288 -12.1070 -11.8789 -11.8457 -11.2406 -11.0704 -10.9416 -10.7629 -10.6708 -10.2579 -9.7444 -9.1403 -9.0417 -8.6483 -8.5501 -8.1959 -7.8000 -7.0019 -6.7629 -6.0759 -5.7078 -4.1395 0.0766 0.1477 0.6787 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0721 -24.6150 -24.4499 -23.1782 -23.0682 -20.5069 -20.4735 -20.4513 -20.3737 -19.6229 -18.3199 -16.5014 -16.4230 -16.3832 -16.3420 -12.9701 -12.7431 -12.7223 -12.6609 -12.5894 -12.4885 -11.8318 -11.3116 -11.1129 -10.9154 -10.8888 -10.4775 -9.9590 -9.7515 -9.7330 -8.9124 -8.6560 -8.5659 -8.3996 -7.9456 -6.4303 -6.3963 -6.3719 -6.2093 -4.4312 -0.0221 0.6412 0.7119 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9822 -25.0526 -23.3773 -23.2360 -22.3042 -22.2089 -21.3058 -21.1698 -19.0727 -18.5299 -17.4948 -16.6820 -16.1959 -16.1347 -14.7054 -14.4941 -14.4351 -14.3405 -12.8192 -12.6189 -11.9472 -11.2613 -10.9970 -10.8921 -10.8306 -10.7372 -10.1202 -9.9509 -9.5530 -9.2050 -8.7898 -8.6029 -8.0617 -7.7891 -7.6122 -7.4210 -7.2559 -6.0739 -4.7504 -2.1768 -0.7284 0.0857 1.5952 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9705 -24.8904 -23.8462 -23.4640 -22.4373 -21.7586 -20.7762 -20.4394 -19.8241 -19.0154 -17.5155 -17.2242 -16.6378 -16.1874 -14.9176 -14.0991 -13.8256 -13.6679 -12.3376 -11.8834 -11.6697 -11.4567 -11.3779 -11.2837 -11.1162 -10.8707 -10.2203 -9.9788 -9.6940 -9.2649 -8.9225 -8.6905 -8.1338 -7.9865 -7.7124 -7.4057 -6.7274 -5.9977 -5.3628 -2.6705 -0.2720 0.4026 0.8273 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0627 -24.6802 -24.2987 -23.5943 -22.5645 -21.2187 -20.5700 -20.2586 -19.7613 -19.6488 -18.1215 -17.3618 -17.0529 -15.8118 -15.3900 -13.4571 -13.3106 -12.8915 -12.5119 -12.2286 -12.0107 -11.6792 -11.5075 -11.2302 -11.1220 -10.5880 -10.3499 -10.2328 -9.6945 -9.4753 -9.1885 -8.7077 -8.3784 -8.2791 -7.9497 -6.9958 -6.4013 -6.2537 -5.8768 -4.2993 -0.0691 0.1557 0.6383 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0359 -24.7097 -24.0665 -23.9007 -21.9667 -21.8729 -20.6033 -20.0500 -19.9487 -19.1514 -17.9176 -17.6690 -17.6114 -15.5034 -14.4442 -14.2978 -13.6174 -12.9352 -12.2809 -12.0909 -11.9327 -11.5829 -11.5606 -11.1252 -10.9627 -10.9372 -10.5184 -9.7973 -9.6136 -9.5204 -9.2853 -8.8581 -8.3106 -8.0381 -7.7785 -7.4669 -6.3921 -6.2257 -5.6699 -3.8896 -0.2506 0.1256 0.5769 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0429 -24.4833 -24.3355 -23.9994 -21.9725 -21.3362 -21.2561 -19.5623 -19.5467 -19.4302 -18.2219 -17.9407 -17.8665 -14.9748 -14.8495 -14.0998 -12.9498 -12.8940 -12.4054 -12.2957 -12.1597 -11.8614 -11.5960 -11.0891 -10.8143 -10.7032 -10.1633 -9.9993 -9.7581 -9.5440 -9.3656 -8.9765 -8.4043 -8.1460 -7.7325 -7.1837 -6.7917 -5.9346 -5.7959 -4.0606 -0.2009 -0.1580 0.5113 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9961 -25.1150 -23.0384 -22.7256 -22.6057 -22.0197 -21.9444 -21.6054 -18.3398 -18.2918 -17.2669 -17.2403 -15.6165 -15.0628 -15.0174 -14.9967 -14.9762 -13.8940 -13.7971 -13.2584 -12.0520 -11.0739 -10.7801 -10.7101 -10.6216 -10.3639 -10.2886 -10.0518 -9.1345 -8.9602 -8.7764 -8.4601 -8.1322 -7.7738 -7.7076 -7.3245 -7.2633 -6.1687 -3.4284 -1.8930 -1.1170 -0.1578 1.3384 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9710 -25.0109 -23.6182 -22.9771 -22.8295 -21.5875 -21.4946 -20.8645 -19.0938 -18.9932 -16.9949 -16.9576 -16.7284 -15.5726 -15.5188 -14.3673 -14.3636 -13.3381 -13.2141 -12.2504 -11.8049 -11.3803 -11.1808 -10.9231 -10.9169 -10.4861 -10.4827 -9.8054 -9.7363 -9.1209 -8.8752 -8.5187 -8.2789 -7.7416 -7.5569 -7.3956 -7.1905 -6.0249 -4.9369 -2.2935 -0.5057 0.1441 1.3391 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0579 -24.8399 -24.1299 -23.1310 -23.0193 -21.0778 -21.0150 -20.1197 -19.8144 -19.7562 -17.7570 -16.7593 -16.7021 -16.0546 -15.9937 -13.5991 -13.5553 -12.9267 -12.7288 -12.1077 -11.8790 -11.8468 -11.2408 -11.0700 -10.9412 -10.7630 -10.6716 -10.2579 -9.7431 -9.1413 -9.0418 -8.6488 -8.5498 -8.1956 -7.8007 -7.0024 -6.7624 -6.0755 -5.7083 -4.1420 0.0766 0.1469 0.6795 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0722 -24.6151 -24.4497 -23.1779 -23.0685 -20.5059 -20.4737 -20.4519 -20.3738 -19.6232 -18.3198 -16.5015 -16.4224 -16.3830 -16.3425 -12.9705 -12.7431 -12.7223 -12.6610 -12.5884 -12.4884 -11.8333 -11.3118 -11.1125 -10.9154 -10.8893 -10.4768 -9.9603 -9.7501 -9.7325 -8.9120 -8.6570 -8.5661 -8.3988 -7.9462 -6.4301 -6.3962 -6.3730 -6.2081 -4.4321 -0.0224 0.6418 0.7126 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9821 -25.0526 -23.3772 -23.2361 -22.3046 -22.2085 -21.3057 -21.1699 -19.0727 -18.5299 -17.4948 -16.6820 -16.1964 -16.1343 -14.7053 -14.4945 -14.4350 -14.3401 -12.8197 -12.6189 -11.9470 -11.2622 -10.9964 -10.8921 -10.8304 -10.7374 -10.1192 -9.9513 -9.5535 -9.2051 -8.7882 -8.6042 -8.0626 -7.7884 -7.6114 -7.4221 -7.2553 -6.0737 -4.7508 -2.1765 -0.7288 0.0858 1.5950 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9703 -24.8904 -23.8461 -23.4640 -22.4373 -21.7584 -20.7762 -20.4394 -19.8241 -19.0152 -17.5155 -17.2242 -16.6377 -16.1873 -14.9174 -14.0989 -13.8255 -13.6679 -12.3382 -11.8830 -11.6701 -11.4558 -11.3780 -11.2840 -11.1159 -10.8703 -10.2192 -9.9794 -9.6942 -9.2652 -8.9218 -8.6902 -8.1343 -7.9856 -7.7125 -7.4061 -6.7267 -5.9973 -5.3632 -2.6677 -0.2724 0.4032 0.8271 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9704 -24.8904 -23.8461 -23.4640 -22.4374 -21.7584 -20.7762 -20.4395 -19.8241 -19.0153 -17.5154 -17.2242 -16.6377 -16.1873 -14.9175 -14.0990 -13.8254 -13.6680 -12.3376 -11.8840 -11.6707 -11.4565 -11.3772 -11.2837 -11.1157 -10.8706 -10.2196 -9.9795 -9.6932 -9.2654 -8.9224 -8.6902 -8.1334 -7.9865 -7.7129 -7.4059 -6.7267 -5.9972 -5.3633 -2.6691 -0.2724 0.4026 0.8278 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0627 -24.6802 -24.2987 -23.5943 -22.5645 -21.2187 -20.5700 -20.2587 -19.7610 -19.6489 -18.1215 -17.3619 -17.0529 -15.8118 -15.3899 -13.4568 -13.3104 -12.8919 -12.5126 -12.2279 -12.0108 -11.6794 -11.5076 -11.2300 -11.1217 -10.5875 -10.3506 -10.2326 -9.6945 -9.4755 -9.1887 -8.7068 -8.3790 -8.2787 -7.9499 -6.9961 -6.4010 -6.2530 -5.8775 -4.2989 -0.0691 0.1553 0.6385 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0628 -24.6802 -24.2987 -23.5943 -22.5645 -21.2186 -20.5701 -20.2585 -19.7613 -19.6491 -18.1214 -17.3618 -17.0529 -15.8117 -15.3900 -13.4570 -13.3102 -12.8920 -12.5123 -12.2286 -12.0107 -11.6795 -11.5077 -11.2298 -11.1224 -10.5875 -10.3503 -10.2333 -9.6935 -9.4756 -9.1886 -8.7072 -8.3774 -8.2805 -7.9502 -6.9960 -6.4013 -6.2529 -5.8773 -4.3008 -0.0695 0.1556 0.6390 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0358 -24.7097 -24.0663 -23.9007 -21.9671 -21.8724 -20.6033 -20.0500 -19.9487 -19.1513 -17.9175 -17.6696 -17.6109 -15.5034 -14.4444 -14.2973 -13.6172 -12.9356 -12.2819 -12.0908 -11.9324 -11.5831 -11.5601 -11.1250 -10.9617 -10.9381 -10.5182 -9.7972 -9.6135 -9.5205 -9.2861 -8.8568 -8.3098 -8.0394 -7.7787 -7.4667 -6.3918 -6.2249 -5.6706 -3.8885 -0.2509 0.1254 0.5775 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0430 -24.4835 -24.3353 -23.9995 -21.9726 -21.3358 -21.2566 -19.5618 -19.5470 -19.4306 -18.2218 -17.9406 -17.8666 -14.9744 -14.8500 -14.0996 -12.9501 -12.8936 -12.4065 -12.2955 -12.1600 -11.8611 -11.5955 -11.0894 -10.8143 -10.7035 -10.1639 -9.9986 -9.7584 -9.5445 -9.3649 -8.9763 -8.4037 -8.1470 -7.7329 -7.1835 -6.7919 -5.9342 -5.7963 -4.0623 -0.2011 -0.1581 0.5115 the Fermi energy is -3.5332 ev ! total energy = -252.25786031 Ry Harris-Foulkes estimate = -268.58092771 Ry estimated scf accuracy < 0.00000042 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.21 Bohr mag/cell convergence has been achieved in 4 iterations total energy = -252.25923773 Ry Harris-Foulkes estimate = -252.25923798 Ry est. exchange err (dexx) = 0.00137741 Ry - averaged Fock potential = 32.65189869 Ry + Fock energy = -16.33020896 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 107723.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 4.9 total cpu time spent up to now is 120229.8 secs total energy = -252.26012534 Ry Harris-Foulkes estimate = -268.59032810 Ry estimated scf accuracy < 0.00000372 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.7 total cpu time spent up to now is 126687.0 secs total energy = -252.26012664 Ry Harris-Foulkes estimate = -268.59033551 Ry estimated scf accuracy < 0.00000144 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0060 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0060 constr: 0.0000 atom: 3 charge: 1.6486 magn: 0.0097 constr: 0.0000 atom: 4 charge: 1.6581 magn: -0.0003 constr: 0.0000 atom: 5 charge: 1.6564 magn: -0.0003 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0044 constr: 0.0000 atom: 7 charge: 1.6486 magn: 0.0097 constr: 0.0000 atom: 8 charge: 1.6522 magn: 0.0087 constr: 0.0000 atom: 9 charge: 1.6472 magn: 0.0097 constr: 0.0000 atom: 10 charge: 1.6563 magn: -0.0003 constr: 0.0000 atom: 11 charge: 1.5642 magn: -0.0015 constr: 0.0000 atom: 12 charge: 1.6564 magn: -0.0003 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0060 constr: 0.0000 atom: 14 charge: 1.6517 magn: 0.0087 constr: 0.0000 atom: 15 charge: 1.6522 magn: 0.0087 constr: 0.0000 atom: 16 charge: 1.6603 magn: -0.0030 constr: 0.0000 atom: 17 charge: 1.6563 magn: -0.0003 constr: 0.0000 atom: 18 charge: 1.6581 magn: -0.0003 constr: 0.0000 atom: 19 charge: 5.2519 magn: 0.0094 constr: 0.0000 total cpu time spent up to now is 132857.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0295 -25.1376 -22.4380 -22.4375 -22.4310 -22.3247 -22.3246 -22.1044 -17.7311 -17.6867 -17.6370 -17.6363 -15.2713 -15.2708 -14.6566 -14.4440 -14.4432 -14.3815 -14.3370 -14.3361 -12.0883 -10.9791 -10.6453 -10.6435 -10.3377 -10.2982 -10.2976 -10.2259 -8.8567 -8.8548 -8.4636 -8.3195 -8.3192 -7.8676 -7.8666 -7.1805 -7.1796 -6.2421 -1.7992 -1.7220 -1.7213 -0.3090 1.2812 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0205 -25.1322 -23.0575 -22.7509 -22.6181 -22.0408 -21.9550 -21.6209 -18.3739 -18.3020 -17.2798 -17.2581 -15.6322 -15.0740 -15.0248 -15.0036 -14.9914 -13.9054 -13.8097 -13.2688 -12.0901 -11.1047 -10.7949 -10.7237 -10.6302 -10.3706 -10.2990 -10.0612 -9.1872 -9.0108 -8.7960 -8.5130 -8.1700 -7.8275 -7.7425 -7.3357 -7.2733 -6.2119 -3.8183 -1.9589 -1.1717 -0.1840 1.3360 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9915 -25.0181 -23.6252 -22.9861 -22.8354 -21.5966 -21.5001 -20.8723 -19.1028 -18.9986 -17.0016 -16.9654 -16.7340 -15.5783 -15.5253 -14.3707 -14.3672 -13.3455 -13.2205 -12.2613 -11.8194 -11.3897 -11.1855 -10.9282 -10.9274 -10.4917 -10.4873 -9.8138 -9.7513 -9.1368 -8.8843 -8.5318 -8.2907 -7.7501 -7.5684 -7.4116 -7.2047 -6.0447 -4.9603 -2.3379 -0.5333 0.1296 1.3210 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0977 -24.8515 -24.1426 -23.1423 -23.0343 -21.0889 -21.0271 -20.1321 -19.8255 -19.7726 -17.7672 -16.7710 -16.7115 -16.0654 -16.0033 -13.6072 -13.5602 -12.9460 -12.7380 -12.1344 -11.8843 -11.8658 -11.2651 -11.0780 -10.9550 -10.7684 -10.6819 -10.2932 -9.7650 -9.1524 -9.0568 -8.7019 -8.5608 -8.2141 -7.8107 -7.0336 -6.7877 -6.1073 -5.7410 -4.4253 0.0435 0.1221 0.6464 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0973 -24.6210 -24.4589 -23.1861 -23.0763 -20.5160 -20.4785 -20.4581 -20.3829 -19.6326 -18.3249 -16.5090 -16.4273 -16.3884 -16.3503 -12.9823 -12.7474 -12.7274 -12.6640 -12.5934 -12.4943 -11.8510 -11.3252 -11.1175 -10.9190 -10.8968 -10.4964 -9.9655 -9.7675 -9.7382 -8.9251 -8.6830 -8.5688 -8.4129 -7.9551 -6.4560 -6.4092 -6.3921 -6.2262 -4.5239 -0.0355 0.6209 0.6915 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0044 -25.0598 -23.3832 -23.2448 -22.3109 -22.2168 -21.3117 -21.1788 -19.0802 -18.5367 -17.5017 -16.6898 -16.2019 -16.1403 -14.7081 -14.5003 -14.4385 -14.3466 -12.8284 -12.6243 -11.9662 -11.2748 -11.0031 -10.8953 -10.8351 -10.7467 -10.1273 -9.9549 -9.5668 -9.2210 -8.8007 -8.6160 -8.0777 -7.8049 -7.6211 -7.4273 -7.2717 -6.0951 -4.7743 -2.2249 -0.7555 0.0715 1.5758 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0338 -24.9136 -23.8701 -23.4906 -22.4631 -21.7816 -20.7967 -20.4641 -19.8489 -19.0468 -17.5354 -17.2451 -16.6581 -16.2098 -14.9373 -14.1097 -13.8458 -13.6802 -12.3908 -11.9238 -11.6934 -11.4718 -11.4042 -11.3027 -11.1284 -10.9215 -10.2596 -10.0193 -9.7272 -9.3204 -8.9458 -8.7236 -8.1954 -8.0274 -7.7331 -7.4733 -6.7757 -6.0643 -5.4216 -3.3927 -0.3296 0.3425 0.7534 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0935 -24.6885 -24.3084 -23.6044 -22.5742 -21.2277 -20.5789 -20.2677 -19.7705 -19.6609 -18.1284 -17.3689 -17.0602 -15.8203 -15.3979 -13.4674 -13.3143 -12.8976 -12.5215 -12.2439 -12.0208 -11.6869 -11.5189 -11.2372 -11.1398 -10.6061 -10.3624 -10.2395 -9.7153 -9.4826 -9.2063 -8.7146 -8.3953 -8.3057 -7.9610 -7.0207 -6.4195 -6.2753 -5.9033 -4.4611 -0.0891 0.1318 0.6148 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0896 -24.7262 -24.0807 -23.9242 -21.9862 -21.8892 -20.6201 -20.0615 -19.9737 -19.1743 -17.9313 -17.6857 -17.6227 -15.5203 -14.4596 -14.3134 -13.6248 -12.9478 -12.3265 -12.1014 -11.9592 -11.5965 -11.5706 -11.1546 -10.9862 -10.9591 -10.5576 -9.8200 -9.6264 -9.5821 -9.2961 -8.8728 -8.3316 -8.0624 -7.8300 -7.5233 -6.4229 -6.2652 -5.7228 -4.3863 -0.2989 0.0876 0.5312 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0869 -24.4935 -24.3508 -24.0166 -21.9870 -21.3497 -21.2700 -19.5714 -19.5602 -19.4559 -18.2332 -17.9506 -17.8763 -14.9880 -14.8619 -14.1131 -12.9580 -12.9017 -12.4281 -12.3061 -12.1675 -11.8930 -11.6061 -11.1165 -10.8422 -10.7254 -10.1761 -10.0147 -9.7757 -9.5821 -9.3800 -8.9822 -8.4232 -8.1629 -7.7810 -7.2271 -6.8190 -5.9594 -5.8357 -4.4203 -0.2217 -0.2066 0.4809 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0205 -25.1326 -23.0580 -22.7514 -22.6187 -22.0411 -21.9553 -21.6213 -18.3747 -18.3025 -17.2802 -17.2583 -15.6328 -15.0741 -15.0254 -15.0035 -14.9916 -13.9054 -13.8101 -13.2693 -12.0908 -11.1057 -10.7942 -10.7245 -10.6306 -10.3708 -10.2993 -10.0612 -9.1896 -9.0114 -8.7963 -8.5144 -8.1722 -7.8298 -7.7416 -7.3355 -7.2741 -6.2126 -3.8347 -1.9592 -1.1731 -0.1848 1.3359 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9915 -25.0181 -23.6252 -22.9859 -22.8357 -21.5963 -21.5003 -20.8724 -19.1025 -18.9989 -17.0016 -16.9652 -16.7342 -15.5781 -15.5253 -14.3707 -14.3673 -13.3451 -13.2205 -12.2623 -11.8189 -11.3904 -11.1855 -10.9276 -10.9272 -10.4922 -10.4873 -9.8129 -9.7514 -9.1367 -8.8849 -8.5313 -8.2912 -7.7493 -7.5694 -7.4119 -7.2041 -6.0444 -4.9607 -2.3379 -0.5334 0.1294 1.3215 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0977 -24.8515 -24.1426 -23.1421 -23.0345 -21.0887 -21.0273 -20.1321 -19.8253 -19.7729 -17.7672 -16.7710 -16.7114 -16.0652 -16.0034 -13.6074 -13.5603 -12.9451 -12.7380 -12.1351 -11.8843 -11.8669 -11.2651 -11.0775 -10.9545 -10.7685 -10.6827 -10.2929 -9.7637 -9.1533 -9.0568 -8.7020 -8.5605 -8.2137 -7.8114 -7.0340 -6.7872 -6.1067 -5.7415 -4.4256 0.0436 0.1215 0.6474 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0972 -24.6211 -24.4587 -23.1859 -23.0765 -20.5150 -20.4788 -20.4586 -20.3830 -19.6329 -18.3248 -16.5090 -16.4267 -16.3881 -16.3509 -12.9826 -12.7474 -12.7274 -12.6641 -12.5924 -12.4941 -11.8524 -11.3254 -11.1171 -10.9189 -10.8973 -10.4958 -9.9667 -9.7662 -9.7377 -8.9247 -8.6839 -8.5689 -8.4122 -7.9556 -6.4559 -6.4091 -6.3932 -6.2250 -4.5244 -0.0358 0.6215 0.6922 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0044 -25.0598 -23.3831 -23.2448 -22.3113 -22.2163 -21.3116 -21.1789 -19.0802 -18.5367 -17.5017 -16.6898 -16.2025 -16.1399 -14.7080 -14.5007 -14.4384 -14.3461 -12.8289 -12.6243 -11.9661 -11.2756 -11.0024 -10.8953 -10.8349 -10.7469 -10.1263 -9.9553 -9.5673 -9.2210 -8.7990 -8.6173 -8.0786 -7.8042 -7.6204 -7.4285 -7.2711 -6.0950 -4.7747 -2.2246 -0.7559 0.0716 1.5756 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0326 -24.9132 -23.8696 -23.4901 -22.4626 -21.7810 -20.7963 -20.4636 -19.8484 -19.0460 -17.5349 -17.2447 -16.6577 -16.2094 -14.9368 -14.1093 -13.8453 -13.6801 -12.3903 -11.9228 -11.6935 -11.4706 -11.4040 -11.3027 -11.1280 -10.9203 -10.2578 -10.0190 -9.7268 -9.3196 -8.9448 -8.7226 -8.1947 -8.0259 -7.7327 -7.4726 -6.7742 -6.0626 -5.4212 -3.3735 -0.3292 0.3442 0.7545 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0331 -24.9134 -23.8698 -23.4903 -22.4629 -21.7812 -20.7964 -20.4639 -19.8486 -19.0463 -17.5350 -17.2449 -16.6578 -16.2095 -14.9370 -14.1095 -13.8453 -13.6802 -12.3903 -11.9240 -11.6943 -11.4713 -11.4034 -11.3024 -11.1278 -10.9209 -10.2584 -10.0195 -9.7260 -9.3202 -8.9456 -8.7228 -8.1945 -8.0268 -7.7334 -7.4729 -6.7745 -6.0630 -5.4217 -3.3816 -0.3296 0.3432 0.7547 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0935 -24.6885 -24.3084 -23.6044 -22.5742 -21.2276 -20.5790 -20.2678 -19.7702 -19.6610 -18.1284 -17.3690 -17.0602 -15.8203 -15.3978 -13.4671 -13.3142 -12.8981 -12.5222 -12.2433 -12.0208 -11.6871 -11.5190 -11.2371 -11.1396 -10.6057 -10.3631 -10.2392 -9.7153 -9.4828 -9.2065 -8.7138 -8.3959 -8.3053 -7.9613 -7.0210 -6.4192 -6.2747 -5.9041 -4.4610 -0.0891 0.1314 0.6150 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0935 -24.6885 -24.3083 -23.6044 -22.5743 -21.2276 -20.5790 -20.2676 -19.7704 -19.6611 -18.1284 -17.3689 -17.0602 -15.8202 -15.3979 -13.4672 -13.3139 -12.8980 -12.5219 -12.2439 -12.0208 -11.6871 -11.5191 -11.2368 -11.1402 -10.6056 -10.3628 -10.2399 -9.7143 -9.4830 -9.2063 -8.7141 -8.3942 -8.3070 -7.9615 -7.0209 -6.4195 -6.2745 -5.9038 -4.4614 -0.0895 0.1317 0.6155 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0896 -24.7262 -24.0806 -23.9243 -21.9866 -21.8887 -20.6202 -20.0616 -19.9737 -19.1742 -17.9312 -17.6863 -17.6222 -15.5203 -14.4598 -14.3129 -13.6246 -12.9482 -12.3275 -12.1013 -11.9590 -11.5966 -11.5701 -11.1544 -10.9854 -10.9599 -10.5575 -9.8199 -9.6264 -9.5825 -9.2969 -8.8715 -8.3308 -8.0638 -7.8302 -7.5232 -6.4227 -6.2644 -5.7236 -4.3863 -0.2992 0.0873 0.5317 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0869 -24.4936 -24.3507 -24.0167 -21.9871 -21.3491 -21.2704 -19.5708 -19.5605 -19.4562 -18.2331 -17.9505 -17.8764 -14.9876 -14.8624 -14.1129 -12.9582 -12.9013 -12.4292 -12.3058 -12.1678 -11.8926 -11.6056 -11.1167 -10.8420 -10.7257 -10.1767 -10.0140 -9.7759 -9.5827 -9.3792 -8.9821 -8.4225 -8.1640 -7.7811 -7.2267 -6.8191 -5.9589 -5.8361 -4.4205 -0.2218 -0.2067 0.4812 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0103 -25.1294 -22.4303 -22.4298 -22.4266 -22.3145 -22.3143 -22.0952 -17.7347 -17.6873 -17.6182 -17.6174 -15.2691 -15.2686 -14.6502 -14.4374 -14.4366 -14.3763 -14.3306 -14.3298 -12.0659 -10.9586 -10.6388 -10.6370 -10.3345 -10.2962 -10.2957 -10.2225 -8.8457 -8.8438 -8.4529 -8.2979 -8.2976 -7.8455 -7.8446 -7.1766 -7.1758 -6.2165 -1.8053 -1.6582 -1.6578 -0.3027 1.2843 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9986 -25.1011 -23.0214 -22.7035 -22.5966 -22.0031 -21.9371 -21.5957 -18.3065 -18.2850 -17.2593 -17.2281 -15.6034 -15.0550 -15.0104 -14.9925 -14.9642 -13.8882 -13.7883 -13.2520 -12.0296 -11.0566 -10.7737 -10.7033 -10.6146 -10.3590 -10.2810 -10.0460 -9.0838 -8.9216 -8.7662 -8.4075 -8.0962 -7.7269 -7.6831 -7.3203 -7.2583 -6.1446 -2.9548 -1.8677 -1.0773 -0.1357 1.3408 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9714 -25.0099 -23.6174 -22.9772 -22.8275 -21.5876 -21.4931 -20.8636 -19.0940 -18.9918 -16.9941 -16.9573 -16.7277 -15.5722 -15.5185 -14.3672 -14.3637 -13.3384 -13.2142 -12.2481 -11.8042 -11.3792 -11.1815 -10.9242 -10.9163 -10.4856 -10.4832 -9.8067 -9.7340 -9.1206 -8.8746 -8.5206 -8.2730 -7.7445 -7.5565 -7.3951 -7.1885 -6.0221 -4.9350 -2.2759 -0.5019 0.1484 1.3428 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0783 -24.8433 -24.1340 -23.1335 -23.0257 -21.0802 -21.0195 -20.1236 -19.8167 -19.7641 -17.7607 -16.7642 -16.7043 -16.0590 -15.9963 -13.6027 -13.5567 -12.9368 -12.7319 -12.1211 -11.8807 -11.8543 -11.2510 -11.0738 -10.9467 -10.7647 -10.6756 -10.2737 -9.7508 -9.1456 -9.0442 -8.6770 -8.5536 -8.2053 -7.8054 -7.0082 -6.7690 -6.0868 -5.7138 -4.3514 0.0719 0.1416 0.6677 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0797 -24.6137 -24.4493 -23.1771 -23.0680 -20.5068 -20.4721 -20.4494 -20.3742 -19.6228 -18.3191 -16.5021 -16.4214 -16.3823 -16.3420 -12.9719 -12.7434 -12.7229 -12.6603 -12.5892 -12.4880 -11.8344 -11.3104 -11.1133 -10.9153 -10.8882 -10.4770 -9.9596 -9.7514 -9.7332 -8.9114 -8.6585 -8.5654 -8.4042 -7.9491 -6.4248 -6.3920 -6.3701 -6.2064 -4.4552 -0.0166 0.6484 0.7152 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9843 -25.0516 -23.3762 -23.2353 -22.3028 -22.2085 -21.3048 -21.1690 -19.0720 -18.5294 -17.4940 -16.6815 -16.1954 -16.1341 -14.7052 -14.4938 -14.4350 -14.3404 -12.8192 -12.6185 -11.9456 -11.2611 -10.9977 -10.8924 -10.8306 -10.7368 -10.1204 -9.9512 -9.5509 -9.2031 -8.7904 -8.6044 -8.0591 -7.7872 -7.6142 -7.4223 -7.2533 -6.0709 -4.7485 -2.1637 -0.7247 0.0894 1.5989 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9551 -24.8841 -23.8399 -23.4570 -22.4302 -21.7527 -20.7710 -20.4330 -19.8178 -19.0069 -17.5104 -17.2186 -16.6325 -16.1818 -14.9128 -14.0969 -13.8209 -13.6652 -12.3240 -11.8724 -11.6641 -11.4539 -11.3716 -11.2784 -11.1141 -10.8560 -10.2113 -9.9675 -9.6861 -9.2498 -8.9187 -8.6827 -8.1183 -7.9735 -7.7099 -7.3869 -6.7148 -5.9787 -5.3497 -2.4289 -0.2568 0.4211 0.8496 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0752 -24.6806 -24.2996 -23.5955 -22.5657 -21.2194 -20.5708 -20.2595 -19.7620 -19.6513 -18.1223 -17.3625 -17.0536 -15.8131 -15.3910 -13.4597 -13.3107 -12.8929 -12.5149 -12.2337 -12.0134 -11.6805 -11.5105 -11.2314 -11.1245 -10.5909 -10.3523 -10.2339 -9.6990 -9.4770 -9.1924 -8.7092 -8.3838 -8.2871 -7.9544 -6.9966 -6.3984 -6.2545 -5.8789 -4.3898 -0.0677 0.1558 0.6384 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0646 -24.7169 -24.0721 -23.9121 -21.9761 -21.8798 -20.6106 -20.0538 -19.9613 -19.1629 -17.9241 -17.6775 -17.6161 -15.5113 -14.4514 -14.3053 -13.6212 -12.9419 -12.3068 -12.0962 -11.9479 -11.5899 -11.5654 -11.1394 -10.9743 -10.9486 -10.5363 -9.8092 -9.6201 -9.5540 -9.2906 -8.8655 -8.3210 -8.0502 -7.8056 -7.4948 -6.4004 -6.2415 -5.6928 -4.2492 -0.2713 0.1109 0.5572 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0664 -24.4866 -24.3416 -24.0068 -21.9785 -21.3412 -21.2615 -19.5646 -19.5514 -19.4435 -18.2271 -17.9448 -17.8704 -14.9807 -14.8544 -14.1057 -12.9538 -12.8979 -12.4177 -12.3012 -12.1634 -11.8799 -11.6010 -11.0995 -10.8276 -10.7121 -10.1695 -10.0058 -9.7666 -9.5647 -9.3732 -8.9790 -8.4132 -8.1545 -7.7572 -7.2021 -6.7973 -5.9402 -5.8116 -4.3353 -0.2046 -0.1783 0.4997 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9986 -25.1016 -23.0220 -22.7040 -22.5972 -22.0035 -21.9374 -21.5962 -18.3075 -18.2855 -17.2598 -17.2283 -15.6041 -15.0552 -15.0110 -14.9924 -14.9645 -13.8881 -13.7887 -13.2525 -12.0304 -11.0577 -10.7730 -10.7041 -10.6150 -10.3592 -10.2813 -10.0460 -9.0866 -8.9219 -8.7665 -8.4097 -8.0986 -7.7293 -7.6824 -7.3202 -7.2591 -6.1454 -2.9736 -1.8681 -1.0788 -0.1365 1.3408 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9714 -25.0099 -23.6173 -22.9770 -22.8278 -21.5873 -21.4933 -20.8637 -19.0937 -18.9921 -16.9941 -16.9572 -16.7279 -15.5721 -15.5185 -14.3672 -14.3638 -13.3379 -13.2142 -12.2492 -11.8037 -11.3799 -11.1814 -10.9236 -10.9159 -10.4860 -10.4833 -9.8057 -9.7341 -9.1204 -8.8753 -8.5200 -8.2737 -7.7437 -7.5575 -7.3952 -7.1879 -6.0219 -4.9352 -2.2760 -0.5019 0.1481 1.3432 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0783 -24.8434 -24.1340 -23.1332 -23.0260 -21.0799 -21.0197 -20.1236 -19.8164 -19.7644 -17.7607 -16.7642 -16.7042 -16.0589 -15.9964 -13.6029 -13.5568 -12.9359 -12.7318 -12.1218 -11.8807 -11.8554 -11.2510 -11.0733 -10.9462 -10.7647 -10.6763 -10.2735 -9.7495 -9.1465 -9.0442 -8.6773 -8.5533 -8.2049 -7.8062 -7.0085 -6.7684 -6.0862 -5.7142 -4.3519 0.0721 0.1410 0.6687 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0797 -24.6138 -24.4491 -23.1768 -23.0683 -20.5058 -20.4724 -20.4499 -20.3743 -19.6231 -18.3190 -16.5022 -16.4208 -16.3821 -16.3425 -12.9723 -12.7434 -12.7229 -12.6605 -12.5882 -12.4878 -11.8358 -11.3106 -11.1129 -10.9152 -10.8887 -10.4763 -9.9609 -9.7500 -9.7326 -8.9109 -8.6596 -8.5656 -8.4034 -7.9497 -6.4245 -6.3919 -6.3711 -6.2053 -4.4558 -0.0170 0.6491 0.7158 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9842 -25.0516 -23.3761 -23.2354 -22.3033 -22.2080 -21.3048 -21.1691 -19.0720 -18.5294 -17.4940 -16.6815 -16.1959 -16.1337 -14.7051 -14.4942 -14.4348 -14.3399 -12.8197 -12.6185 -11.9454 -11.2620 -10.9970 -10.8924 -10.8304 -10.7370 -10.1194 -9.9516 -9.5514 -9.2031 -8.7888 -8.6056 -8.0600 -7.7864 -7.6135 -7.4234 -7.2527 -6.0708 -4.7488 -2.1635 -0.7250 0.0895 1.5986 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9551 -24.8841 -23.8398 -23.4570 -22.4302 -21.7526 -20.7710 -20.4330 -19.8178 -19.0068 -17.5103 -17.2187 -16.6325 -16.1819 -14.9127 -14.0967 -13.8208 -13.6653 -12.3247 -11.8721 -11.6646 -11.4530 -11.3719 -11.2788 -11.1139 -10.8558 -10.2103 -9.9682 -9.6864 -9.2502 -8.9181 -8.6825 -8.1190 -7.9728 -7.7100 -7.3876 -6.7142 -5.9785 -5.3502 -2.4287 -0.2573 0.4215 0.8491 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9551 -24.8841 -23.8398 -23.4570 -22.4302 -21.7526 -20.7710 -20.4331 -19.8178 -19.0069 -17.5103 -17.2187 -16.6325 -16.1818 -14.9127 -14.0969 -13.8206 -13.6653 -12.3241 -11.8730 -11.6652 -11.4537 -11.3710 -11.2784 -11.1136 -10.8560 -10.2106 -9.9683 -9.6853 -9.2503 -8.9187 -8.6824 -8.1179 -7.9737 -7.7105 -7.3872 -6.7142 -5.9783 -5.3502 -2.4290 -0.2572 0.4209 0.8499 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0752 -24.6806 -24.2996 -23.5955 -22.5658 -21.2193 -20.5708 -20.2596 -19.7618 -19.6515 -18.1223 -17.3625 -17.0536 -15.8132 -15.3909 -13.4595 -13.3106 -12.8933 -12.5156 -12.2331 -12.0136 -11.6807 -11.5106 -11.2313 -11.1242 -10.5905 -10.3530 -10.2336 -9.6990 -9.4772 -9.1927 -8.7084 -8.3844 -8.2868 -7.9547 -6.9969 -6.3980 -6.2538 -5.8796 -4.3898 -0.0677 0.1553 0.6385 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0752 -24.6807 -24.2995 -23.5955 -22.5658 -21.2193 -20.5709 -20.2594 -19.7619 -19.6516 -18.1222 -17.3625 -17.0536 -15.8131 -15.3910 -13.4596 -13.3104 -12.8933 -12.5152 -12.2337 -12.0134 -11.6807 -11.5106 -11.2310 -11.1248 -10.5904 -10.3526 -10.2343 -9.6979 -9.4773 -9.1925 -8.7087 -8.3827 -8.2885 -7.9549 -6.9966 -6.3983 -6.2536 -5.8793 -4.3903 -0.0681 0.1558 0.6391 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0645 -24.7169 -24.0720 -23.9122 -21.9765 -21.8793 -20.6107 -20.0538 -19.9613 -19.1628 -17.9240 -17.6781 -17.6156 -15.5114 -14.4516 -14.3047 -13.6210 -12.9423 -12.3077 -12.0961 -11.9476 -11.5901 -11.5649 -11.1392 -10.9734 -10.9495 -10.5362 -9.8090 -9.6200 -9.5543 -9.2914 -8.8642 -8.3202 -8.0516 -7.8058 -7.4947 -6.4001 -6.2407 -5.6935 -4.2484 -0.2716 0.1106 0.5578 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0665 -24.4867 -24.3414 -24.0069 -21.9786 -21.3407 -21.2620 -19.5641 -19.5517 -19.4439 -18.2270 -17.9446 -17.8705 -14.9803 -14.8549 -14.1054 -12.9540 -12.8975 -12.4189 -12.3010 -12.1637 -11.8795 -11.6004 -11.0997 -10.8275 -10.7124 -10.1701 -10.0051 -9.7668 -9.5652 -9.3724 -8.9788 -8.4126 -8.1556 -7.7574 -7.2017 -6.7974 -5.9397 -5.8120 -4.3357 -0.2047 -0.1783 0.5000 the Fermi energy is -3.3833 ev ! total energy = -252.26012725 Ry Harris-Foulkes estimate = -268.59033617 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 3 iterations total energy = -252.26094252 Ry Harris-Foulkes estimate = -252.26094249 Ry est. exchange err (dexx) = 0.00081527 Ry - averaged Fock potential = 32.66285701 Ry + Fock energy = -16.33346332 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 135262.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 4.4 total cpu time spent up to now is 146154.7 secs total energy = -252.26103988 Ry Harris-Foulkes estimate = -268.59450442 Ry estimated scf accuracy < 0.00000199 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.8 total cpu time spent up to now is 152668.3 secs total energy = -252.26104040 Ry Harris-Foulkes estimate = -268.59450505 Ry estimated scf accuracy < 0.00000277 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.3 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0061 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 3 charge: 1.6486 magn: 0.0097 constr: 0.0000 atom: 4 charge: 1.6581 magn: 0.0001 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.0001 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000 atom: 7 charge: 1.6486 magn: 0.0097 constr: 0.0000 atom: 8 charge: 1.6522 magn: 0.0087 constr: 0.0000 atom: 9 charge: 1.6472 magn: 0.0094 constr: 0.0000 atom: 10 charge: 1.6563 magn: 0.0001 constr: 0.0000 atom: 11 charge: 1.5643 magn: -0.0015 constr: 0.0000 atom: 12 charge: 1.6565 magn: 0.0001 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 14 charge: 1.6517 magn: 0.0084 constr: 0.0000 atom: 15 charge: 1.6522 magn: 0.0087 constr: 0.0000 atom: 16 charge: 1.6603 magn: -0.0034 constr: 0.0000 atom: 17 charge: 1.6563 magn: 0.0001 constr: 0.0000 atom: 18 charge: 1.6581 magn: 0.0001 constr: 0.0000 atom: 19 charge: 5.2516 magn: 0.0091 constr: 0.0000 total cpu time spent up to now is 158341.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0268 -25.1375 -22.4380 -22.4373 -22.4305 -22.3250 -22.3244 -22.1041 -17.7314 -17.6875 -17.6365 -17.6353 -15.2709 -15.2705 -14.6561 -14.4439 -14.4431 -14.3812 -14.3370 -14.3360 -12.0876 -10.9780 -10.6449 -10.6428 -10.3374 -10.2978 -10.2974 -10.2257 -8.8562 -8.8542 -8.4635 -8.3204 -8.3201 -7.8676 -7.8669 -7.1802 -7.1794 -6.2417 -1.8028 -1.7200 -1.7198 -0.3094 1.2810 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0186 -25.1431 -23.0714 -22.7699 -22.6242 -22.0548 -21.9600 -21.6285 -18.4027 -18.3068 -17.2852 -17.2682 -15.6428 -15.0801 -15.0309 -15.0070 -15.0005 -13.9103 -13.8170 -13.2736 -12.1085 -11.1185 -10.8022 -10.7287 -10.6362 -10.3743 -10.3059 -10.0667 -9.2330 -9.0529 -8.8035 -8.5505 -8.1957 -7.8656 -7.7636 -7.3404 -7.2780 -6.2306 -4.2255 -1.9703 -1.2028 -0.2017 1.3348 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9871 -25.0179 -23.6252 -22.9865 -22.8348 -21.5970 -21.4996 -20.8722 -19.1032 -18.9982 -17.0011 -16.9655 -16.7339 -15.5779 -15.5253 -14.3703 -14.3670 -13.3450 -13.2205 -12.2602 -11.8187 -11.3892 -11.1853 -10.9278 -10.9264 -10.4909 -10.4871 -9.8133 -9.7525 -9.1380 -8.8827 -8.5310 -8.2897 -7.7494 -7.5687 -7.4124 -7.2061 -6.0439 -4.9627 -2.3316 -0.5349 0.1299 1.3202 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0957 -24.8513 -24.1425 -23.1423 -23.0340 -21.0890 -21.0268 -20.1320 -19.8256 -19.7724 -17.7670 -16.7707 -16.7114 -16.0651 -16.0032 -13.6067 -13.5599 -12.9456 -12.7379 -12.1342 -11.8841 -11.8655 -11.2649 -11.0776 -10.9548 -10.7682 -10.6816 -10.2933 -9.7650 -9.1516 -9.0569 -8.7025 -8.5601 -8.2132 -7.8102 -7.0342 -6.7876 -6.1071 -5.7423 -4.4290 0.0426 0.1224 0.6471 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0948 -24.6206 -24.4589 -23.1862 -23.0759 -20.5163 -20.4780 -20.4580 -20.3827 -19.6327 -18.3246 -16.5087 -16.4269 -16.3880 -16.3504 -12.9814 -12.7471 -12.7270 -12.6637 -12.5933 -12.4942 -11.8503 -11.3252 -11.1171 -10.9188 -10.8966 -10.4964 -9.9651 -9.7677 -9.7379 -8.9249 -8.6832 -8.5685 -8.4115 -7.9542 -6.4567 -6.4091 -6.3936 -6.2258 -4.5265 -0.0354 0.6203 0.6924 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0007 -25.0596 -23.3832 -23.2446 -22.3107 -22.2168 -21.3117 -21.1785 -19.0802 -18.5368 -17.5014 -16.6897 -16.2017 -16.1402 -14.7078 -14.4999 -14.4383 -14.3465 -12.8278 -12.6241 -11.9654 -11.2741 -11.0026 -10.8951 -10.8347 -10.7458 -10.1268 -9.9545 -9.5676 -9.2215 -8.7995 -8.6155 -8.0774 -7.8061 -7.6207 -7.4269 -7.2728 -6.0940 -4.7765 -2.2205 -0.7570 0.0718 1.5749 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0315 -24.9143 -23.8710 -23.4914 -22.4639 -21.7823 -20.7973 -20.4648 -19.8497 -19.0479 -17.5359 -17.2457 -16.6587 -16.2104 -14.9378 -14.1098 -13.8463 -13.6804 -12.3916 -11.9246 -11.6939 -11.4721 -11.4051 -11.3032 -11.1287 -10.9226 -10.2611 -10.0209 -9.7279 -9.3227 -8.9454 -8.7237 -8.1975 -8.0274 -7.7331 -7.4765 -6.7784 -6.0664 -5.4250 -3.4215 -0.3326 0.3401 0.7504 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0912 -24.6882 -24.3084 -23.6043 -22.5741 -21.2275 -20.5788 -20.2676 -19.7703 -19.6609 -18.1282 -17.3687 -17.0600 -15.8201 -15.3978 -13.4671 -13.3139 -12.8972 -12.5211 -12.2436 -12.0204 -11.6865 -11.5188 -11.2370 -11.1398 -10.6061 -10.3622 -10.2393 -9.7154 -9.4822 -9.2059 -8.7143 -8.3945 -8.3057 -7.9602 -7.0209 -6.4200 -6.2757 -5.9039 -4.4642 -0.0891 0.1317 0.6140 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0879 -24.7259 -24.0805 -23.9242 -21.9861 -21.8890 -20.6200 -20.0612 -19.9738 -19.1743 -17.9310 -17.6855 -17.6225 -15.5201 -14.4593 -14.3134 -13.6244 -12.9474 -12.3261 -12.1008 -11.9592 -11.5961 -11.5704 -11.1545 -10.9861 -10.9589 -10.5579 -9.8196 -9.6260 -9.5827 -9.2956 -8.8723 -8.3306 -8.0623 -7.8302 -7.5235 -6.4233 -6.2654 -5.7234 -4.3905 -0.2990 0.0874 0.5305 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0849 -24.4930 -24.3509 -24.0166 -21.9869 -21.3495 -21.2699 -19.5712 -19.5599 -19.4562 -18.2329 -17.9502 -17.8761 -14.9878 -14.8618 -14.1130 -12.9575 -12.9015 -12.4275 -12.3056 -12.1672 -11.8926 -11.6058 -11.1166 -10.8423 -10.7255 -10.1758 -10.0146 -9.7754 -9.5822 -9.3796 -8.9819 -8.4221 -8.1623 -7.7815 -7.2272 -6.8196 -5.9596 -5.8361 -4.4241 -0.2217 -0.2068 0.4804 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0185 -25.1432 -23.0715 -22.7697 -22.6249 -22.0546 -21.9602 -21.6287 -18.4026 -18.3074 -17.2855 -17.2681 -15.6431 -15.0799 -15.0314 -15.0068 -15.0004 -13.9100 -13.8171 -13.2740 -12.1086 -11.1192 -10.8011 -10.7295 -10.6363 -10.3744 -10.3058 -10.0665 -9.2340 -9.0525 -8.8036 -8.5506 -8.1975 -7.8666 -7.7622 -7.3401 -7.2786 -6.2308 -4.2301 -1.9704 -1.2032 -0.2019 1.3348 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9871 -25.0180 -23.6252 -22.9861 -22.8354 -21.5965 -21.4999 -20.8723 -19.1027 -18.9987 -17.0011 -16.9653 -16.7340 -15.5777 -15.5254 -14.3703 -14.3670 -13.3444 -13.2205 -12.2612 -11.8183 -11.3901 -11.1851 -10.9271 -10.9262 -10.4915 -10.4870 -9.8124 -9.7525 -9.1377 -8.8834 -8.5305 -8.2906 -7.7487 -7.5697 -7.4124 -7.2055 -6.0437 -4.9629 -2.3319 -0.5348 0.1296 1.3207 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0957 -24.8513 -24.1424 -23.1419 -23.0346 -21.0885 -21.0271 -20.1320 -19.8251 -19.7729 -17.7670 -16.7707 -16.7113 -16.0649 -16.0033 -13.6071 -13.5598 -12.9446 -12.7379 -12.1348 -11.8839 -11.8667 -11.2650 -11.0770 -10.9544 -10.7681 -10.6824 -10.2930 -9.7636 -9.1526 -9.0568 -8.7030 -8.5598 -8.2129 -7.8108 -7.0345 -6.7871 -6.1066 -5.7426 -4.4294 0.0428 0.1217 0.6480 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0948 -24.6208 -24.4586 -23.1857 -23.0765 -20.5150 -20.4784 -20.4584 -20.3830 -19.6329 -18.3245 -16.5088 -16.4265 -16.3877 -16.3510 -12.9818 -12.7470 -12.7272 -12.6636 -12.5921 -12.4942 -11.8517 -11.3256 -11.1168 -10.9185 -10.8973 -10.4957 -9.9662 -9.7662 -9.7375 -8.9244 -8.6846 -8.5687 -8.4109 -7.9547 -6.4564 -6.4090 -6.3944 -6.2247 -4.5271 -0.0357 0.6210 0.6930 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0006 -25.0596 -23.3829 -23.2449 -22.3111 -22.2164 -21.3115 -21.1787 -19.0801 -18.5368 -17.5014 -16.6897 -16.2023 -16.1397 -14.7077 -14.5003 -14.4382 -14.3460 -12.8283 -12.6241 -11.9652 -11.2751 -11.0019 -10.8949 -10.8344 -10.7461 -10.1259 -9.9548 -9.5680 -9.2216 -8.7979 -8.6168 -8.0783 -7.8055 -7.6201 -7.4280 -7.2721 -6.0939 -4.7768 -2.2204 -0.7572 0.0718 1.5747 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0272 -24.9126 -23.8690 -23.4895 -22.4620 -21.7806 -20.7958 -20.4631 -19.8479 -19.0453 -17.5344 -17.2442 -16.6572 -16.2088 -14.9363 -14.1088 -13.8447 -13.6797 -12.3880 -11.9214 -11.6927 -11.4700 -11.4035 -11.3020 -11.1274 -10.9185 -10.2569 -10.0182 -9.7257 -9.3189 -8.9434 -8.7209 -8.1928 -8.0240 -7.7318 -7.4722 -6.7742 -6.0608 -5.4217 -3.3509 -0.3296 0.3451 0.7557 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0290 -24.9134 -23.8698 -23.4903 -22.4629 -21.7812 -20.7964 -20.4639 -19.8486 -19.0464 -17.5349 -17.2449 -16.6577 -16.2094 -14.9369 -14.1093 -13.8451 -13.6800 -12.3892 -11.9234 -11.6943 -11.4711 -11.4034 -11.3022 -11.1276 -10.9204 -10.2585 -10.0198 -9.7256 -9.3208 -8.9446 -8.7219 -8.1944 -8.0258 -7.7328 -7.4739 -6.7756 -6.0629 -5.4233 -3.3811 -0.3309 0.3427 0.7540 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0912 -24.6882 -24.3083 -23.6043 -22.5741 -21.2275 -20.5788 -20.2677 -19.7701 -19.6611 -18.1282 -17.3687 -17.0600 -15.8202 -15.3977 -13.4667 -13.3138 -12.8977 -12.5218 -12.2429 -12.0205 -11.6868 -11.5189 -11.2367 -11.1396 -10.6058 -10.3629 -10.2389 -9.7154 -9.4824 -9.2062 -8.7134 -8.3952 -8.3054 -7.9605 -7.0214 -6.4195 -6.2750 -5.9046 -4.4642 -0.0891 0.1313 0.6142 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0912 -24.6883 -24.3082 -23.6043 -22.5742 -21.2274 -20.5789 -20.2675 -19.7702 -19.6612 -18.1282 -17.3686 -17.0600 -15.8200 -15.3978 -13.4669 -13.3136 -12.8977 -12.5215 -12.2435 -12.0204 -11.6867 -11.5191 -11.2365 -11.1403 -10.6056 -10.3625 -10.2396 -9.7143 -9.4825 -9.2060 -8.7139 -8.3936 -8.3072 -7.9606 -7.0210 -6.4197 -6.2748 -5.9043 -4.4647 -0.0895 0.1317 0.6148 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0879 -24.7259 -24.0802 -23.9244 -21.9866 -21.8885 -20.6200 -20.0611 -19.9739 -19.1742 -17.9309 -17.6861 -17.6219 -15.5202 -14.4595 -14.3128 -13.6241 -12.9479 -12.3272 -12.1007 -11.9589 -11.5963 -11.5698 -11.1544 -10.9853 -10.9598 -10.5577 -9.8194 -9.6259 -9.5830 -9.2965 -8.8709 -8.3299 -8.0637 -7.8303 -7.5236 -6.4229 -6.2646 -5.7242 -4.3906 -0.2993 0.0872 0.5310 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0849 -24.4933 -24.3506 -24.0167 -21.9870 -21.3489 -21.2704 -19.5705 -19.5602 -19.4566 -18.2329 -17.9501 -17.8762 -14.9874 -14.8623 -14.1127 -12.9578 -12.9009 -12.4287 -12.3053 -12.1675 -11.8923 -11.6051 -11.1169 -10.8422 -10.7257 -10.1763 -10.0140 -9.7755 -9.5828 -9.3788 -8.9818 -8.4215 -8.1633 -7.7817 -7.2268 -6.8197 -5.9590 -5.8365 -4.4243 -0.2217 -0.2069 0.4808 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0083 -25.1288 -22.4294 -22.4287 -22.4266 -22.3141 -22.3134 -22.0952 -17.7350 -17.6865 -17.6177 -17.6162 -15.2688 -15.2684 -14.6497 -14.4370 -14.4361 -14.3762 -14.3302 -14.3292 -12.0646 -10.9573 -10.6384 -10.6363 -10.3342 -10.2959 -10.2955 -10.2222 -8.8449 -8.8427 -8.4538 -8.2954 -8.2954 -7.8436 -7.8432 -7.1763 -7.1755 -6.2166 -1.8030 -1.6559 -1.6553 -0.3029 1.2840 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9957 -25.0876 -23.0047 -22.6803 -22.5889 -21.9858 -21.9307 -21.5863 -18.2790 -18.2718 -17.2524 -17.2153 -15.5903 -15.0476 -15.0047 -14.9879 -14.9510 -13.8819 -13.7792 -13.2458 -12.0075 -11.0385 -10.7651 -10.6958 -10.6071 -10.3542 -10.2729 -10.0393 -9.0374 -8.8852 -8.7545 -8.3471 -8.0605 -7.6784 -7.6573 -7.3137 -7.2518 -6.1222 -2.4746 -1.8500 -1.0386 -0.1157 1.3413 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9679 -25.0093 -23.6169 -22.9767 -22.8269 -21.5871 -21.4925 -20.8631 -19.0936 -18.9914 -16.9936 -16.9568 -16.7273 -15.5718 -15.5181 -14.3669 -14.3634 -13.3378 -13.2139 -12.2469 -11.8030 -11.3784 -11.1812 -10.9238 -10.9152 -10.4849 -10.4829 -9.8059 -9.7336 -9.1199 -8.8731 -8.5190 -8.2712 -7.7438 -7.5558 -7.3941 -7.1881 -6.0214 -4.9340 -2.2701 -0.5001 0.1493 1.3438 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0787 -24.8426 -24.1335 -23.1325 -23.0256 -21.0793 -21.0192 -20.1230 -19.8158 -19.7640 -17.7603 -16.7639 -16.7035 -16.0588 -15.9957 -13.6023 -13.5561 -12.9369 -12.7313 -12.1217 -11.8802 -11.8539 -11.2503 -11.0734 -10.9462 -10.7642 -10.6753 -10.2732 -9.7500 -9.1451 -9.0427 -8.6780 -8.5526 -8.2048 -7.8050 -7.0057 -6.7673 -6.0859 -5.7119 -4.3615 0.0745 0.1434 0.6691 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0785 -24.6128 -24.4489 -23.1763 -23.0676 -20.5063 -20.4716 -20.4484 -20.3738 -19.6224 -18.3186 -16.5018 -16.4204 -16.3819 -16.3417 -12.9713 -12.7430 -12.7226 -12.6599 -12.5891 -12.4876 -11.8339 -11.3092 -11.1129 -10.9149 -10.8877 -10.4761 -9.9592 -9.7504 -9.7327 -8.9098 -8.6579 -8.5651 -8.4031 -7.9485 -6.4226 -6.3907 -6.3682 -6.2046 -4.4593 -0.0144 0.6514 0.7163 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9814 -25.0510 -23.3758 -23.2346 -22.3023 -22.2080 -21.3044 -21.1685 -19.0715 -18.5290 -17.4935 -16.6809 -16.1949 -16.1338 -14.7050 -14.4931 -14.4348 -14.3401 -12.8184 -12.6182 -11.9442 -11.2601 -10.9972 -10.8922 -10.8303 -10.7359 -10.1197 -9.9508 -9.5504 -9.2017 -8.7893 -8.6030 -8.0578 -7.7860 -7.6136 -7.4218 -7.2525 -6.0699 -4.7475 -2.1591 -0.7232 0.0902 1.5998 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9491 -24.8836 -23.8396 -23.4564 -22.4296 -21.7523 -20.7706 -20.4324 -19.8174 -19.0066 -17.5099 -17.2183 -16.6321 -16.1813 -14.9125 -14.0968 -13.8204 -13.6651 -12.3220 -11.8708 -11.6635 -11.4537 -11.3711 -11.2781 -11.1140 -10.8543 -10.2107 -9.9677 -9.6851 -9.2485 -8.9175 -8.6810 -8.1166 -7.9713 -7.7090 -7.3861 -6.7150 -5.9780 -5.3495 -2.4164 -0.2555 0.4222 0.8506 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0746 -24.6798 -24.2991 -23.5948 -22.5652 -21.2188 -20.5701 -20.2589 -19.7613 -19.6510 -18.1219 -17.3619 -17.0531 -15.8126 -15.3906 -13.4593 -13.3103 -12.8925 -12.5146 -12.2336 -12.0131 -11.6800 -11.5102 -11.2309 -11.1234 -10.5902 -10.3516 -10.2336 -9.6981 -9.4764 -9.1914 -8.7089 -8.3829 -8.2867 -7.9538 -6.9944 -6.3962 -6.2527 -5.8776 -4.3959 -0.0657 0.1577 0.6404 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0697 -24.7174 -24.0725 -23.9136 -21.9774 -21.8801 -20.6113 -20.0536 -19.9633 -19.1644 -17.9246 -17.6786 -17.6163 -15.5122 -14.4520 -14.3063 -13.6213 -12.9426 -12.3119 -12.0964 -11.9505 -11.5906 -11.5657 -11.1413 -10.9757 -10.9500 -10.5386 -9.8106 -9.6206 -9.5593 -9.2908 -8.8662 -8.3217 -8.0518 -7.8103 -7.4978 -6.3999 -6.2427 -5.6959 -4.3171 -0.2736 0.1098 0.5555 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0675 -24.4856 -24.3414 -24.0065 -21.9782 -21.3408 -21.2610 -19.5636 -19.5508 -19.4440 -18.2267 -17.9441 -17.8700 -14.9802 -14.8542 -14.1055 -12.9534 -12.8976 -12.4180 -12.3009 -12.1630 -11.8808 -11.6007 -11.0983 -10.8277 -10.7114 -10.1691 -10.0052 -9.7665 -9.5647 -9.3729 -8.9787 -8.4127 -8.1542 -7.7578 -7.2016 -6.7942 -5.9376 -5.8110 -4.3511 -0.2018 -0.1783 0.5025 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9957 -25.0878 -23.0049 -22.6801 -22.5898 -21.9855 -21.9309 -21.5866 -18.2796 -18.2717 -17.2528 -17.2151 -15.5907 -15.0475 -15.0051 -14.9877 -14.9510 -13.8817 -13.7794 -13.2463 -12.0078 -11.0393 -10.7641 -10.6965 -10.6072 -10.3544 -10.2729 -10.0392 -9.0391 -8.8842 -8.7546 -8.3479 -8.0625 -7.6793 -7.6561 -7.3136 -7.2524 -6.1224 -2.4810 -1.8506 -1.0389 -0.1160 1.3413 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9679 -25.0093 -23.6168 -22.9762 -22.8276 -21.5865 -21.4929 -20.8632 -19.0930 -18.9919 -16.9936 -16.9566 -16.7275 -15.5716 -15.5181 -14.3670 -14.3635 -13.3373 -13.2139 -12.2479 -11.8026 -11.3793 -11.1809 -10.9231 -10.9148 -10.4854 -10.4828 -9.8049 -9.7336 -9.1195 -8.8739 -8.5185 -8.2724 -7.7431 -7.5566 -7.3940 -7.1875 -6.0212 -4.9339 -2.2708 -0.4997 0.1488 1.3441 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0787 -24.8427 -24.1334 -23.1320 -23.0263 -21.0786 -21.0196 -20.1230 -19.8153 -19.7647 -17.7603 -16.7640 -16.7034 -16.0586 -15.9957 -13.6026 -13.5560 -12.9359 -12.7313 -12.1223 -11.8800 -11.8551 -11.2505 -11.0728 -10.9458 -10.7640 -10.6762 -10.2729 -9.7484 -9.1460 -9.0425 -8.6789 -8.5522 -8.2046 -7.8056 -7.0056 -6.7669 -6.0855 -5.7119 -4.3622 0.0750 0.1427 0.6698 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0785 -24.6131 -24.4485 -23.1758 -23.0683 -20.5049 -20.4721 -20.4487 -20.3743 -19.6226 -18.3186 -16.5018 -16.4199 -16.3817 -16.3422 -12.9718 -12.7429 -12.7228 -12.6597 -12.5879 -12.4875 -11.8353 -11.3096 -11.1126 -10.9147 -10.8884 -10.4752 -9.9604 -9.7488 -9.7323 -8.9092 -8.6597 -8.5653 -8.4025 -7.9489 -6.4219 -6.3906 -6.3688 -6.2038 -4.4602 -0.0149 0.6524 0.7167 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9813 -25.0510 -23.3755 -23.2348 -22.3028 -22.2075 -21.3041 -21.1687 -19.0714 -18.5291 -17.4934 -16.6810 -16.1955 -16.1332 -14.7048 -14.4936 -14.4346 -14.3396 -12.8190 -12.6182 -11.9440 -11.2611 -10.9965 -10.8921 -10.8298 -10.7362 -10.1188 -9.9511 -9.5507 -9.2019 -8.7876 -8.6043 -8.0588 -7.7855 -7.6130 -7.4229 -7.2516 -6.0699 -4.7474 -2.1595 -0.7231 0.0902 1.5997 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9491 -24.8836 -23.8395 -23.4565 -22.4296 -21.7522 -20.7706 -20.4325 -19.8173 -19.0066 -17.5098 -17.2183 -16.6322 -16.1814 -14.9123 -14.0966 -13.8203 -13.6652 -12.3227 -11.8706 -11.6642 -11.4527 -11.3714 -11.2785 -11.1136 -10.8542 -10.2096 -9.9682 -9.6854 -9.2490 -8.9169 -8.6808 -8.1172 -7.9707 -7.7091 -7.3871 -6.7142 -5.9778 -5.3497 -2.4167 -0.2557 0.4226 0.8502 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9491 -24.8836 -23.8394 -23.4564 -22.4298 -21.7521 -20.7706 -20.4325 -19.8173 -19.0067 -17.5098 -17.2184 -16.6321 -16.1813 -14.9124 -14.0968 -13.8201 -13.6652 -12.3220 -11.8714 -11.6650 -11.4533 -11.3704 -11.2781 -11.1133 -10.8544 -10.2099 -9.9683 -9.6843 -9.2490 -8.9174 -8.6808 -8.1164 -7.9718 -7.7095 -7.3864 -6.7142 -5.9777 -5.3496 -2.4171 -0.2555 0.4220 0.8509 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0746 -24.6798 -24.2991 -23.5949 -22.5652 -21.2187 -20.5702 -20.2590 -19.7611 -19.6512 -18.1219 -17.3619 -17.0531 -15.8127 -15.3905 -13.4590 -13.3102 -12.8930 -12.5153 -12.2329 -12.0132 -11.6802 -11.5102 -11.2307 -11.1232 -10.5898 -10.3523 -10.2332 -9.6981 -9.4767 -9.1916 -8.7080 -8.3835 -8.2864 -7.9540 -6.9950 -6.3955 -6.2521 -5.8782 -4.3959 -0.0657 0.1574 0.6405 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0746 -24.6799 -24.2989 -23.5949 -22.5654 -21.2186 -20.5702 -20.2588 -19.7612 -19.6513 -18.1219 -17.3619 -17.0531 -15.8126 -15.3906 -13.4591 -13.3099 -12.8929 -12.5150 -12.2335 -12.0131 -11.6801 -11.5104 -11.2305 -11.1240 -10.5895 -10.3519 -10.2339 -9.6968 -9.4768 -9.1915 -8.7084 -8.3820 -8.2884 -7.9542 -6.9945 -6.3957 -6.2519 -5.8778 -4.3966 -0.0661 0.1578 0.6412 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0697 -24.7175 -24.0722 -23.9139 -21.9780 -21.8796 -20.6114 -20.0535 -19.9634 -19.1644 -17.9244 -17.6793 -17.6158 -15.5123 -14.4522 -14.3057 -13.6210 -12.9430 -12.3130 -12.0963 -11.9502 -11.5908 -11.5651 -11.1412 -10.9749 -10.9509 -10.5383 -9.8104 -9.6205 -9.5597 -9.2917 -8.8649 -8.3209 -8.0532 -7.8105 -7.4979 -6.3993 -6.2419 -5.6964 -4.3174 -0.2737 0.1096 0.5559 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0675 -24.4858 -24.3410 -24.0066 -21.9783 -21.3402 -21.2615 -19.5629 -19.5511 -19.4444 -18.2268 -17.9440 -17.8700 -14.9799 -14.8547 -14.1051 -12.9537 -12.8971 -12.4193 -12.3006 -12.1633 -11.8805 -11.6000 -11.0987 -10.8276 -10.7115 -10.1696 -10.0046 -9.7665 -9.5652 -9.3722 -8.9785 -8.4122 -8.1552 -7.7583 -7.2011 -6.7941 -5.9371 -5.8113 -4.3515 -0.2019 -0.1784 0.5029 the Fermi energy is -3.3845 ev ! total energy = -252.26104101 Ry Harris-Foulkes estimate = -268.59450429 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 3 iterations total energy = -252.26107585 Ry Harris-Foulkes estimate = -252.26107581 Ry est. exchange err (dexx) = 0.00003485 Ry - averaged Fock potential = 32.66724597 Ry + Fock energy = -16.33381749 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 160747.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.4 total cpu time spent up to now is 169084.6 secs total energy = -252.26115880 Ry Harris-Foulkes estimate = -268.59497704 Ry estimated scf accuracy < 0.00000134 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.5 total cpu time spent up to now is 176059.4 secs total energy = -252.26115917 Ry Harris-Foulkes estimate = -268.59497721 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0059 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0062 constr: 0.0000 atom: 3 charge: 1.6487 magn: 0.0098 constr: 0.0000 atom: 4 charge: 1.6581 magn: 0.0003 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.0003 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000 atom: 7 charge: 1.6487 magn: 0.0098 constr: 0.0000 atom: 8 charge: 1.6522 magn: 0.0088 constr: 0.0000 atom: 9 charge: 1.6471 magn: 0.0088 constr: 0.0000 atom: 10 charge: 1.6563 magn: 0.0003 constr: 0.0000 atom: 11 charge: 1.5643 magn: -0.0014 constr: 0.0000 atom: 12 charge: 1.6565 magn: 0.0003 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0062 constr: 0.0000 atom: 14 charge: 1.6517 magn: 0.0079 constr: 0.0000 atom: 15 charge: 1.6522 magn: 0.0088 constr: 0.0000 atom: 16 charge: 1.6603 magn: -0.0035 constr: 0.0000 atom: 17 charge: 1.6563 magn: 0.0003 constr: 0.0000 atom: 18 charge: 1.6581 magn: 0.0003 constr: 0.0000 atom: 19 charge: 5.2516 magn: 0.0090 constr: 0.0000 total cpu time spent up to now is 182091.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0278 -25.1371 -22.4380 -22.4368 -22.4300 -22.3252 -22.3236 -22.1040 -17.7315 -17.6876 -17.6365 -17.6341 -15.2705 -15.2701 -14.6559 -14.4436 -14.4428 -14.3807 -14.3369 -14.3356 -12.0877 -10.9781 -10.6452 -10.6425 -10.3371 -10.2971 -10.2971 -10.2253 -8.8569 -8.8543 -8.4629 -8.3203 -8.3203 -7.8677 -7.8676 -7.1799 -7.1794 -6.2415 -1.8041 -1.7192 -1.7183 -0.3094 1.2811 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0190 -25.1434 -23.0720 -22.7717 -22.6234 -22.0563 -21.9591 -21.6285 -18.4052 -18.3062 -17.2846 -17.2691 -15.6431 -15.0798 -15.0306 -15.0063 -15.0009 -13.9100 -13.8172 -13.2733 -12.1096 -11.1192 -10.8025 -10.7285 -10.6360 -10.3737 -10.3058 -10.0664 -9.2363 -9.0575 -8.8030 -8.5547 -8.1963 -7.8707 -7.7654 -7.3403 -7.2780 -6.2301 -4.2517 -1.9674 -1.2072 -0.2016 1.3353 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9873 -25.0176 -23.6250 -22.9865 -22.8342 -21.5970 -21.4990 -20.8719 -19.1032 -18.9978 -17.0007 -16.9653 -16.7336 -15.5776 -15.5251 -14.3699 -14.3667 -13.3447 -13.2202 -12.2598 -11.8184 -11.3890 -11.1851 -10.9276 -10.9260 -10.4905 -10.4868 -9.8131 -9.7529 -9.1382 -8.8827 -8.5314 -8.2894 -7.7494 -7.5689 -7.4126 -7.2065 -6.0433 -4.9634 -2.3287 -0.5351 0.1303 1.3200 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0969 -24.8509 -24.1422 -23.1423 -23.0335 -21.0889 -21.0262 -20.1317 -19.8255 -19.7719 -17.7666 -16.7704 -16.7111 -16.0648 -16.0029 -13.6063 -13.5597 -12.9456 -12.7376 -12.1344 -11.8838 -11.8652 -11.2647 -11.0774 -10.9545 -10.7680 -10.6812 -10.2932 -9.7652 -9.1517 -9.0569 -8.7022 -8.5602 -8.2136 -7.8104 -7.0344 -6.7871 -6.1066 -5.7426 -4.4299 0.0425 0.1229 0.6479 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0959 -24.6201 -24.4588 -23.1861 -23.0754 -20.5164 -20.4774 -20.4578 -20.3822 -19.6325 -18.3242 -16.5086 -16.4266 -16.3875 -16.3502 -12.9812 -12.7469 -12.7267 -12.6635 -12.5930 -12.4938 -11.8505 -11.3249 -11.1168 -10.9186 -10.8962 -10.4964 -9.9650 -9.7680 -9.7375 -8.9251 -8.6829 -8.5680 -8.4122 -7.9547 -6.4568 -6.4086 -6.3940 -6.2252 -4.5270 -0.0350 0.6204 0.6933 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0012 -25.0593 -23.3831 -23.2443 -22.3102 -22.2167 -21.3115 -21.1780 -19.0800 -18.5365 -17.5011 -16.6894 -16.2013 -16.1400 -14.7075 -14.4994 -14.4380 -14.3463 -12.8275 -12.6238 -11.9651 -11.2739 -11.0024 -10.8949 -10.8346 -10.7454 -10.1265 -9.9542 -9.5678 -9.2216 -8.7997 -8.6159 -8.0774 -7.8064 -7.6207 -7.4269 -7.2732 -6.0933 -4.7773 -2.2179 -0.7573 0.0721 1.5747 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0383 -24.9165 -23.8733 -23.4939 -22.4664 -21.7844 -20.7992 -20.4670 -19.8521 -19.0512 -17.5377 -17.2476 -16.6606 -16.2124 -14.9396 -14.1107 -13.8481 -13.6814 -12.3976 -11.9286 -11.6962 -11.4736 -11.4076 -11.3050 -11.1298 -10.9279 -10.2657 -10.0253 -9.7315 -9.3289 -8.9477 -8.7274 -8.2051 -8.0311 -7.7353 -7.4839 -6.7835 -6.0736 -5.4308 -3.5203 -0.3379 0.3338 0.7423 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0924 -24.6878 -24.3081 -23.6040 -22.5738 -21.2272 -20.5785 -20.2673 -19.7700 -19.6607 -18.1278 -17.3684 -17.0596 -15.8198 -15.3975 -13.4669 -13.3136 -12.8969 -12.5209 -12.2436 -12.0202 -11.6863 -11.5185 -11.2367 -11.1395 -10.6060 -10.3620 -10.2390 -9.7156 -9.4819 -9.2059 -8.7140 -8.3949 -8.3058 -7.9607 -7.0207 -6.4200 -6.2755 -5.9038 -4.4649 -0.0887 0.1319 0.6140 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0892 -24.7255 -24.0802 -23.9239 -21.9857 -21.8888 -20.6197 -20.0609 -19.9735 -19.1739 -17.9308 -17.6851 -17.6222 -15.5198 -14.4590 -14.3132 -13.6241 -12.9471 -12.3263 -12.1004 -11.9591 -11.5958 -11.5702 -11.1542 -10.9857 -10.9587 -10.5578 -9.8197 -9.6258 -9.5828 -9.2953 -8.8722 -8.3312 -8.0624 -7.8305 -7.5232 -6.4233 -6.2652 -5.7235 -4.3915 -0.2987 0.0876 0.5305 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0861 -24.4925 -24.3507 -24.0164 -21.9866 -21.3492 -21.2696 -19.5709 -19.5595 -19.4561 -18.2326 -17.9498 -17.8759 -14.9876 -14.8614 -14.1127 -12.9571 -12.9013 -12.4275 -12.3055 -12.1669 -11.8927 -11.6056 -11.1162 -10.8421 -10.7253 -10.1757 -10.0143 -9.7754 -9.5822 -9.3795 -8.9815 -8.4228 -8.1627 -7.7816 -7.2270 -6.8197 -5.9594 -5.8359 -4.4251 -0.2213 -0.2065 0.4804 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0190 -25.1434 -23.0718 -22.7707 -22.6248 -22.0552 -21.9597 -21.6287 -18.4042 -18.3072 -17.2851 -17.2685 -15.6434 -15.0794 -15.0312 -15.0063 -15.0005 -13.9095 -13.8174 -13.2737 -12.1095 -11.1199 -10.8011 -10.7295 -10.6358 -10.3741 -10.3055 -10.0663 -9.2368 -9.0561 -8.8035 -8.5542 -8.1983 -7.8708 -7.7639 -7.3401 -7.2784 -6.2301 -4.2515 -1.9681 -1.2068 -0.2017 1.3353 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9873 -25.0177 -23.6249 -22.9855 -22.8355 -21.5959 -21.4999 -20.8719 -19.1021 -18.9989 -17.0007 -16.9651 -16.7338 -15.5772 -15.5253 -14.3701 -14.3665 -13.3439 -13.2204 -12.2608 -11.8180 -11.3902 -11.1846 -10.9267 -10.9258 -10.4914 -10.4865 -9.8121 -9.7528 -9.1376 -8.8838 -8.5307 -8.2909 -7.7489 -7.5695 -7.4124 -7.2060 -6.0432 -4.9631 -2.3295 -0.5346 0.1298 1.3205 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0969 -24.8510 -24.1421 -23.1412 -23.0347 -21.0878 -21.0272 -20.1317 -19.8244 -19.7731 -17.7667 -16.7704 -16.7110 -16.0644 -16.0031 -13.6070 -13.5593 -12.9443 -12.7378 -12.1349 -11.8833 -11.8668 -11.2649 -11.0768 -10.9542 -10.7675 -10.6823 -10.2927 -9.7636 -9.1527 -9.0565 -8.7035 -8.5599 -8.2137 -7.8108 -7.0341 -6.7868 -6.1063 -5.7424 -4.4307 0.0430 0.1222 0.6485 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0959 -24.6206 -24.4582 -23.1851 -23.0767 -20.5143 -20.4783 -20.4577 -20.3833 -19.6326 -18.3243 -16.5085 -16.4262 -16.3872 -16.3508 -12.9819 -12.7466 -12.7273 -12.6628 -12.5915 -12.4940 -11.8518 -11.3256 -11.1166 -10.9178 -10.8973 -10.4954 -9.9659 -9.7662 -9.7373 -8.9243 -8.6850 -8.5684 -8.4119 -7.9548 -6.4559 -6.4086 -6.3944 -6.2245 -4.5279 -0.0353 0.6213 0.6935 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0012 -25.0593 -23.3825 -23.2447 -22.3108 -22.2161 -21.3111 -21.1785 -19.0798 -18.5367 -17.5010 -16.6895 -16.2021 -16.1393 -14.7073 -14.5000 -14.4379 -14.3456 -12.8281 -12.6237 -11.9650 -11.2752 -11.0017 -10.8945 -10.8339 -10.7459 -10.1257 -9.9545 -9.5679 -9.2220 -8.7978 -8.6172 -8.0783 -7.8062 -7.6203 -7.4278 -7.2721 -6.0932 -4.7771 -2.2185 -0.7572 0.0720 1.5747 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0224 -24.9102 -23.8665 -23.4869 -22.4592 -21.7783 -20.7937 -20.4607 -19.8453 -19.0420 -17.5322 -17.2419 -16.6550 -16.2066 -14.9342 -14.1075 -13.8426 -13.6782 -12.3825 -11.9177 -11.6901 -11.4683 -11.4011 -11.2998 -11.1259 -10.9135 -10.2529 -10.0141 -9.7225 -9.3137 -8.9415 -8.7177 -8.1860 -8.0207 -7.7301 -7.4663 -6.7698 -6.0539 -5.4174 -3.2625 -0.3253 0.3509 0.7629 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0292 -24.9129 -23.8692 -23.4899 -22.4625 -21.7807 -20.7960 -20.4634 -19.8481 -19.0460 -17.5344 -17.2445 -16.6573 -16.2090 -14.9365 -14.1089 -13.8446 -13.6796 -12.3887 -11.9227 -11.6944 -11.4707 -11.4027 -11.3018 -11.1272 -10.9198 -10.2580 -10.0192 -9.7253 -9.3204 -8.9445 -8.7217 -8.1941 -8.0258 -7.7326 -7.4735 -6.7753 -6.0621 -5.4230 -3.3732 -0.3306 0.3433 0.7546 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0924 -24.6878 -24.3081 -23.6040 -22.5738 -21.2272 -20.5785 -20.2673 -19.7698 -19.6609 -18.1278 -17.3683 -17.0597 -15.8200 -15.3973 -13.4665 -13.3135 -12.8975 -12.5216 -12.2429 -12.0202 -11.6867 -11.5185 -11.2364 -11.1393 -10.6057 -10.3627 -10.2386 -9.7156 -9.4823 -9.2062 -8.7131 -8.3955 -8.3055 -7.9609 -7.0214 -6.4191 -6.2749 -5.9045 -4.4650 -0.0888 0.1318 0.6142 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0924 -24.6880 -24.3078 -23.6040 -22.5740 -21.2270 -20.5786 -20.2672 -19.7699 -19.6611 -18.1279 -17.3683 -17.0596 -15.8197 -15.3975 -13.4667 -13.3131 -12.8974 -12.5215 -12.2433 -12.0202 -11.6862 -11.5191 -11.2362 -11.1401 -10.6053 -10.3623 -10.2392 -9.7143 -9.4824 -9.2061 -8.7137 -8.3942 -8.3077 -7.9609 -7.0207 -6.4193 -6.2747 -5.9040 -4.4657 -0.0891 0.1320 0.6149 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0892 -24.7256 -24.0797 -23.9244 -21.9864 -21.8882 -20.6197 -20.0606 -19.9738 -19.1740 -17.9305 -17.6859 -17.6215 -15.5200 -14.4592 -14.3124 -13.6237 -12.9476 -12.3275 -12.1005 -11.9587 -11.5961 -11.5694 -11.1541 -10.9850 -10.9597 -10.5573 -9.8193 -9.6258 -9.5832 -9.2963 -8.8709 -8.3307 -8.0637 -7.8306 -7.5236 -6.4225 -6.2644 -5.7239 -4.3920 -0.2989 0.0876 0.5310 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0861 -24.4930 -24.3501 -24.0166 -21.9868 -21.3484 -21.2702 -19.5700 -19.5599 -19.4566 -18.2327 -17.9498 -17.8758 -14.9872 -14.8620 -14.1123 -12.9576 -12.9005 -12.4289 -12.3049 -12.1672 -11.8925 -11.6047 -11.1167 -10.8421 -10.7252 -10.1761 -10.0138 -9.7753 -9.5828 -9.3787 -8.9814 -8.4224 -8.1636 -7.7820 -7.2265 -6.8196 -5.9587 -5.8362 -4.4255 -0.2213 -0.2066 0.4808 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0097 -25.1284 -22.4294 -22.4278 -22.4265 -22.3143 -22.3122 -22.0954 -17.7350 -17.6859 -17.6183 -17.6149 -15.2686 -15.2681 -14.6496 -14.4367 -14.4356 -14.3760 -14.3300 -14.3287 -12.0647 -10.9574 -10.6389 -10.6361 -10.3339 -10.2954 -10.2953 -10.2217 -8.8457 -8.8427 -8.4543 -8.2949 -8.2939 -7.8438 -7.8427 -7.1761 -7.1755 -6.2170 -1.8017 -1.6569 -1.6532 -0.3032 1.2841 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9976 -25.0866 -23.0035 -22.6780 -22.5887 -21.9839 -21.9307 -21.5858 -18.2790 -18.2686 -17.2523 -17.2138 -15.5893 -15.0474 -15.0045 -14.9880 -14.9498 -13.8819 -13.7783 -13.2456 -12.0065 -11.0378 -10.7651 -10.6958 -10.6068 -10.3541 -10.2725 -10.0390 -9.0348 -8.8826 -8.7555 -8.3406 -8.0590 -7.6729 -7.6553 -7.3135 -7.2517 -6.1226 -2.4455 -1.8506 -1.0331 -0.1161 1.3411 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9687 -25.0090 -23.6166 -22.9766 -22.8263 -21.5870 -21.4921 -20.8628 -19.0934 -18.9910 -16.9932 -16.9565 -16.7270 -15.5716 -15.5177 -14.3666 -14.3632 -13.3376 -13.2135 -12.2466 -11.8027 -11.3782 -11.1810 -10.9236 -10.9149 -10.4846 -10.4826 -9.8057 -9.7336 -9.1198 -8.8733 -8.5193 -8.2705 -7.7439 -7.5558 -7.3940 -7.1880 -6.0214 -4.9338 -2.2679 -0.4997 0.1494 1.3440 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0808 -24.8422 -24.1332 -23.1323 -23.0251 -21.0790 -21.0187 -20.1227 -19.8156 -19.7637 -17.7600 -16.7637 -16.7031 -16.0585 -15.9953 -13.6020 -13.5559 -12.9371 -12.7310 -12.1222 -11.8800 -11.8536 -11.2500 -11.0732 -10.9460 -10.7640 -10.6750 -10.2730 -9.7501 -9.1453 -9.0423 -8.6776 -8.5528 -8.2055 -7.8054 -7.0050 -6.7665 -6.0856 -5.7114 -4.3646 0.0752 0.1442 0.6699 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0801 -24.6123 -24.4487 -23.1761 -23.0671 -20.5063 -20.4711 -20.4480 -20.3734 -19.6221 -18.3183 -16.5016 -16.4199 -16.3816 -16.3415 -12.9713 -12.7429 -12.7223 -12.6598 -12.5890 -12.4872 -11.8342 -11.3086 -11.1126 -10.9148 -10.8872 -10.4759 -9.9592 -9.7505 -9.7323 -8.9097 -8.6571 -8.5647 -8.4040 -7.9491 -6.4222 -6.3901 -6.3677 -6.2039 -4.4611 -0.0136 0.6524 0.7169 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9823 -25.0506 -23.3756 -23.2342 -22.3018 -22.2078 -21.3042 -21.1680 -19.0713 -18.5286 -17.4933 -16.6805 -16.1944 -16.1336 -14.7048 -14.4927 -14.4345 -14.3399 -12.8181 -12.6179 -11.9440 -11.2598 -10.9971 -10.8922 -10.8302 -10.7356 -10.1195 -9.9506 -9.5505 -9.2012 -8.7897 -8.6033 -8.0576 -7.7853 -7.6136 -7.4218 -7.2526 -6.0698 -4.7476 -2.1566 -0.7232 0.0905 1.5999 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9489 -24.8833 -23.8395 -23.4560 -22.4293 -21.7520 -20.7704 -20.4320 -19.8171 -19.0064 -17.5096 -17.2180 -16.6319 -16.1809 -14.9123 -14.0967 -13.8201 -13.6648 -12.3213 -11.8704 -11.6631 -11.4538 -11.3708 -11.2777 -11.1139 -10.8538 -10.2106 -9.9681 -9.6849 -9.2481 -8.9177 -8.6809 -8.1162 -7.9710 -7.7091 -7.3859 -6.7155 -5.9780 -5.3500 -2.4117 -0.2554 0.4223 0.8507 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0764 -24.6793 -24.2989 -23.5945 -22.5649 -21.2184 -20.5698 -20.2586 -19.7610 -19.6507 -18.1215 -17.3617 -17.0527 -15.8122 -15.3904 -13.4593 -13.3100 -12.8922 -12.5145 -12.2339 -12.0130 -11.6798 -11.5099 -11.2307 -11.1229 -10.5900 -10.3515 -10.2334 -9.6981 -9.4763 -9.1911 -8.7087 -8.3835 -8.2864 -7.9545 -6.9935 -6.3958 -6.2519 -5.8775 -4.3981 -0.0650 0.1581 0.6413 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0727 -24.7169 -24.0722 -23.9133 -21.9771 -21.8797 -20.6110 -20.0532 -19.9631 -19.1640 -17.9244 -17.6782 -17.6160 -15.5118 -14.4517 -14.3062 -13.6210 -12.9423 -12.3129 -12.0960 -11.9508 -11.5903 -11.5655 -11.1409 -10.9753 -10.9499 -10.5383 -9.8109 -9.6205 -9.5592 -9.2906 -8.8664 -8.3227 -8.0522 -7.8109 -7.4964 -6.3991 -6.2418 -5.6961 -4.3222 -0.2732 0.1105 0.5565 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0698 -24.4849 -24.3412 -24.0063 -21.9778 -21.3405 -21.2606 -19.5631 -19.5504 -19.4439 -18.2264 -17.9437 -17.8698 -14.9800 -14.8538 -14.1052 -12.9531 -12.8975 -12.4182 -12.3009 -12.1627 -11.8813 -11.6006 -11.0975 -10.8275 -10.7111 -10.1691 -10.0048 -9.7665 -9.5644 -9.3730 -8.9783 -8.4139 -8.1550 -7.7578 -7.2012 -6.7930 -5.9365 -5.8107 -4.3552 -0.2008 -0.1781 0.5039 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9976 -25.0866 -23.0034 -22.6766 -22.5907 -21.9825 -21.9315 -21.5860 -18.2803 -18.2674 -17.2532 -17.2129 -15.5896 -15.0471 -15.0049 -14.9880 -14.9495 -13.8815 -13.7785 -13.2460 -12.0065 -11.0386 -10.7636 -10.6966 -10.6065 -10.3546 -10.2721 -10.0389 -9.0360 -8.8806 -8.7561 -8.3400 -8.0618 -7.6721 -7.6543 -7.3135 -7.2520 -6.1225 -2.4444 -1.8530 -1.0315 -0.1165 1.3412 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9687 -25.0090 -23.6165 -22.9752 -22.8280 -21.5855 -21.4932 -20.8629 -19.0920 -18.9924 -16.9935 -16.9561 -16.7273 -15.5713 -15.5178 -14.3670 -14.3630 -13.3369 -13.2136 -12.2476 -11.8024 -11.3795 -11.1804 -10.9228 -10.9147 -10.4855 -10.4823 -9.8046 -9.7335 -9.1185 -8.8746 -8.5184 -8.2733 -7.7435 -7.5561 -7.3931 -7.1878 -6.0214 -4.9325 -2.2701 -0.4981 0.1485 1.3441 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0808 -24.8423 -24.1330 -23.1309 -23.0268 -21.0775 -21.0200 -20.1226 -19.8142 -19.7652 -17.7601 -16.7638 -16.7029 -16.0584 -15.9954 -13.6028 -13.5554 -12.9358 -12.7310 -12.1229 -11.8794 -11.8554 -11.2505 -11.0726 -10.9457 -10.7634 -10.6761 -10.2725 -9.7481 -9.1464 -9.0415 -8.6803 -8.5523 -8.2057 -7.8057 -7.0038 -6.7665 -6.0855 -5.7102 -4.3664 0.0768 0.1431 0.6699 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0800 -24.6129 -24.4480 -23.1747 -23.0688 -20.5038 -20.4722 -20.4476 -20.3749 -19.6222 -18.3185 -16.5017 -16.4193 -16.3814 -16.3419 -12.9721 -12.7425 -12.7231 -12.6589 -12.5874 -12.4872 -11.8356 -11.3096 -11.1125 -10.9139 -10.8885 -10.4747 -9.9602 -9.7482 -9.7321 -8.9085 -8.6608 -8.5650 -8.4037 -7.9492 -6.4200 -6.3902 -6.3673 -6.2039 -4.4627 -0.0143 0.6542 0.7163 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9823 -25.0506 -23.3750 -23.2346 -22.3025 -22.2072 -21.3037 -21.1686 -19.0710 -18.5290 -17.4930 -16.6807 -16.1953 -16.1328 -14.7045 -14.4933 -14.4343 -14.3392 -12.8188 -12.6178 -11.9438 -11.2613 -10.9964 -10.8916 -10.8294 -10.7362 -10.1186 -9.9509 -9.5503 -9.2017 -8.7879 -8.6046 -8.0588 -7.7855 -7.6132 -7.4227 -7.2511 -6.0699 -4.7464 -2.1588 -0.7218 0.0900 1.6001 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9488 -24.8833 -23.8392 -23.4561 -22.4293 -21.7520 -20.7702 -20.4322 -19.8170 -19.0066 -17.5094 -17.2181 -16.6320 -16.1812 -14.9120 -14.0963 -13.8200 -13.6650 -12.3220 -11.8702 -11.6640 -11.4523 -11.3713 -11.2783 -11.1132 -10.8538 -10.2094 -9.9682 -9.6854 -9.2488 -8.9169 -8.6806 -8.1168 -7.9704 -7.7091 -7.3876 -6.7141 -5.9780 -5.3492 -2.4130 -0.2548 0.4226 0.8502 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9488 -24.8833 -23.8391 -23.4561 -22.4297 -21.7517 -20.7703 -20.4321 -19.8169 -19.0067 -17.5094 -17.2183 -16.6318 -16.1811 -14.9121 -14.0965 -13.8197 -13.6649 -12.3214 -11.8707 -11.6654 -11.4530 -11.3698 -11.2780 -11.1131 -10.8540 -10.2096 -9.9683 -9.6841 -9.2486 -8.9175 -8.6808 -8.1166 -7.9720 -7.7093 -7.3861 -6.7142 -5.9780 -5.3487 -2.4139 -0.2543 0.4220 0.8507 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0764 -24.6794 -24.2988 -23.5945 -22.5649 -21.2184 -20.5698 -20.2585 -19.7608 -19.6510 -18.1215 -17.3615 -17.0529 -15.8125 -15.3901 -13.4588 -13.3099 -12.8928 -12.5153 -12.2331 -12.0130 -11.6802 -11.5099 -11.2304 -11.1227 -10.5897 -10.3521 -10.2329 -9.6981 -9.4766 -9.1914 -8.7078 -8.3840 -8.2863 -7.9546 -6.9947 -6.3943 -6.2516 -5.8777 -4.3986 -0.0649 0.1584 0.6411 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0764 -24.6796 -24.2985 -23.5945 -22.5652 -21.2182 -20.5698 -20.2584 -19.7607 -19.6512 -18.1217 -17.3615 -17.0527 -15.8123 -15.3903 -13.4590 -13.3095 -12.8927 -12.5151 -12.2335 -12.0131 -11.6797 -11.5105 -11.2302 -11.1238 -10.5891 -10.3517 -10.2336 -9.6965 -9.4767 -9.1915 -8.7084 -8.3829 -8.2890 -7.9546 -6.9933 -6.3945 -6.2513 -5.8771 -4.3998 -0.0654 0.1587 0.6422 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0727 -24.7170 -24.0716 -23.9139 -21.9778 -21.8790 -20.6110 -20.0527 -19.9633 -19.1642 -17.9240 -17.6792 -17.6153 -15.5120 -14.4519 -14.3054 -13.6206 -12.9429 -12.3142 -12.0960 -11.9503 -11.5906 -11.5646 -11.1409 -10.9746 -10.9509 -10.5376 -9.8105 -9.6205 -9.5597 -9.2917 -8.8651 -8.3222 -8.0535 -7.8112 -7.4971 -6.3978 -6.2413 -5.6957 -4.3236 -0.2728 0.1105 0.5568 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0698 -24.4855 -24.3405 -24.0065 -21.9781 -21.3396 -21.2612 -19.5622 -19.5508 -19.4445 -18.2267 -17.9436 -17.8696 -14.9796 -14.8545 -14.1048 -12.9535 -12.8967 -12.4197 -12.3003 -12.1631 -11.8811 -11.5996 -11.0984 -10.8275 -10.7107 -10.1696 -10.0043 -9.7664 -9.5650 -9.3723 -8.9782 -8.4135 -8.1558 -7.7588 -7.2004 -6.7926 -5.9359 -5.8108 -4.3560 -0.2007 -0.1782 0.5043 the Fermi energy is -3.3844 ev ! total energy = -252.26115943 Ry Harris-Foulkes estimate = -268.59497691 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 3 iterations total energy = -252.26141672 Ry Harris-Foulkes estimate = -252.26141671 Ry est. exchange err (dexx) = 0.00025729 Ry - averaged Fock potential = 32.66793178 Ry + Fock energy = -16.33437158 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 184497.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.3 total cpu time spent up to now is 193138.4 secs total energy = -252.26188309 Ry Harris-Foulkes estimate = -268.59625544 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.3 total cpu time spent up to now is 199930.5 secs total energy = -252.26188354 Ry Harris-Foulkes estimate = -268.59625566 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0058 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0062 constr: 0.0000 atom: 3 charge: 1.6487 magn: 0.0100 constr: 0.0000 atom: 4 charge: 1.6581 magn: 0.0003 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.0004 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000 atom: 7 charge: 1.6487 magn: 0.0100 constr: 0.0000 atom: 8 charge: 1.6523 magn: 0.0090 constr: 0.0000 atom: 9 charge: 1.6471 magn: 0.0081 constr: 0.0000 atom: 10 charge: 1.6563 magn: 0.0005 constr: 0.0000 atom: 11 charge: 1.5643 magn: -0.0014 constr: 0.0000 atom: 12 charge: 1.6565 magn: 0.0004 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0062 constr: 0.0000 atom: 14 charge: 1.6516 magn: 0.0071 constr: 0.0000 atom: 15 charge: 1.6523 magn: 0.0090 constr: 0.0000 atom: 16 charge: 1.6603 magn: -0.0036 constr: 0.0000 atom: 17 charge: 1.6563 magn: 0.0005 constr: 0.0000 atom: 18 charge: 1.6581 magn: 0.0003 constr: 0.0000 atom: 19 charge: 5.2516 magn: 0.0090 constr: 0.0000 total cpu time spent up to now is 205979.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0286 -25.1369 -22.4381 -22.4362 -22.4296 -22.3256 -22.3227 -22.1040 -17.7314 -17.6875 -17.6369 -17.6330 -15.2703 -15.2698 -14.6557 -14.4433 -14.4425 -14.3803 -14.3369 -14.3352 -12.0877 -10.9781 -10.6456 -10.6421 -10.3369 -10.2969 -10.2966 -10.2249 -8.8574 -8.8542 -8.4625 -8.3202 -8.3201 -7.8683 -7.8673 -7.1796 -7.1794 -6.2413 -1.8045 -1.7190 -1.7170 -0.3094 1.2813 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0195 -25.1432 -23.0718 -22.7719 -22.6226 -22.0565 -21.9585 -21.6282 -18.4055 -18.3056 -17.2841 -17.2691 -15.6429 -15.0796 -15.0302 -15.0059 -15.0008 -13.9097 -13.8169 -13.2730 -12.1095 -11.1192 -10.8026 -10.7283 -10.6358 -10.3732 -10.3056 -10.0661 -9.2364 -9.0581 -8.8026 -8.5554 -8.1958 -7.8717 -7.7657 -7.3401 -7.2779 -6.2291 -4.2531 -1.9653 -1.2079 -0.2011 1.3355 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9877 -25.0174 -23.6249 -22.9865 -22.8337 -21.5970 -21.4986 -20.8716 -19.1032 -18.9974 -17.0004 -16.9651 -16.7333 -15.5773 -15.5248 -14.3695 -14.3664 -13.3445 -13.2199 -12.2595 -11.8181 -11.3888 -11.1850 -10.9275 -10.9257 -10.4902 -10.4866 -9.8129 -9.7530 -9.1382 -8.8827 -8.5316 -8.2890 -7.7494 -7.5690 -7.4127 -7.2066 -6.0430 -4.9636 -2.3271 -0.5350 0.1306 1.3200 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0978 -24.8506 -24.1420 -23.1422 -23.0329 -21.0889 -21.0258 -20.1315 -19.8255 -19.7714 -17.7664 -16.7702 -16.7108 -16.0645 -16.0027 -13.6059 -13.5595 -12.9455 -12.7373 -12.1345 -11.8837 -11.8649 -11.2644 -11.0772 -10.9543 -10.7678 -10.6808 -10.2932 -9.7653 -9.1517 -9.0568 -8.7017 -8.5602 -8.2138 -7.8106 -7.0344 -6.7867 -6.1063 -5.7427 -4.4300 0.0425 0.1232 0.6484 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0968 -24.6196 -24.4588 -23.1861 -23.0748 -20.5165 -20.4769 -20.4577 -20.3817 -19.6323 -18.3239 -16.5084 -16.4262 -16.3872 -16.3501 -12.9810 -12.7468 -12.7264 -12.6635 -12.5929 -12.4934 -11.8506 -11.3245 -11.1166 -10.9185 -10.8957 -10.4964 -9.9650 -9.7680 -9.7370 -8.9253 -8.6823 -8.5676 -8.4126 -7.9551 -6.4568 -6.4082 -6.3942 -6.2248 -4.5270 -0.0348 0.6205 0.6939 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0017 -25.0591 -23.3831 -23.2438 -22.3098 -22.2165 -21.3116 -21.1775 -19.0798 -18.5362 -17.5009 -16.6891 -16.2008 -16.1399 -14.7072 -14.4991 -14.4378 -14.3462 -12.8272 -12.6235 -11.9650 -11.2735 -11.0022 -10.8949 -10.8346 -10.7450 -10.1262 -9.9540 -9.5680 -9.2214 -8.7998 -8.6160 -8.0773 -7.8062 -7.6206 -7.4269 -7.2735 -6.0928 -4.7776 -2.2163 -0.7574 0.0723 1.5746 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0590 -24.9242 -23.8816 -23.5027 -22.4752 -21.7919 -20.8058 -20.4750 -19.8604 -19.0627 -17.5442 -17.2548 -16.6674 -16.2195 -14.9461 -14.1141 -13.8546 -13.6854 -12.4182 -11.9418 -11.7047 -11.4786 -11.4162 -11.3117 -11.1337 -10.9456 -10.2816 -10.0394 -9.7435 -9.3489 -8.9547 -8.7395 -8.2310 -8.0420 -7.7421 -7.5073 -6.7997 -6.0980 -5.4482 -3.8453 -0.3543 0.3131 0.7160 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0932 -24.6874 -24.3080 -23.6037 -22.5735 -21.2269 -20.5783 -20.2672 -19.7698 -19.6604 -18.1275 -17.3682 -17.0593 -15.8195 -15.3973 -13.4669 -13.3132 -12.8967 -12.5207 -12.2438 -12.0200 -11.6862 -11.5182 -11.2365 -11.1391 -10.6058 -10.3619 -10.2390 -9.7157 -9.4816 -9.2058 -8.7137 -8.3951 -8.3056 -7.9612 -7.0202 -6.4201 -6.2752 -5.9037 -4.4649 -0.0883 0.1320 0.6140 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0900 -24.7251 -24.0803 -23.9235 -21.9853 -21.8886 -20.6195 -20.0609 -19.9732 -19.1735 -17.9306 -17.6847 -17.6220 -15.5195 -14.4587 -14.3131 -13.6239 -12.9468 -12.3264 -12.1001 -11.9592 -11.5954 -11.5702 -11.1538 -10.9853 -10.9584 -10.5578 -9.8198 -9.6257 -9.5826 -9.2949 -8.8721 -8.3314 -8.0626 -7.8307 -7.5225 -6.4234 -6.2650 -5.7234 -4.3916 -0.2984 0.0877 0.5306 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0869 -24.4920 -24.3507 -24.0161 -21.9863 -21.3489 -21.2694 -19.5706 -19.5592 -19.4559 -18.2323 -17.9495 -17.8757 -14.9875 -14.8610 -14.1125 -12.9567 -12.9012 -12.4273 -12.3054 -12.1666 -11.8926 -11.6055 -11.1157 -10.8418 -10.7252 -10.1757 -10.0139 -9.7753 -9.5821 -9.3794 -8.9811 -8.4233 -8.1630 -7.7814 -7.2267 -6.8197 -5.9591 -5.8356 -4.4253 -0.2210 -0.2062 0.4805 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0195 -25.1432 -23.0715 -22.7702 -22.6252 -22.0547 -21.9594 -21.6286 -18.4038 -18.3072 -17.2849 -17.2682 -15.6432 -15.0789 -15.0311 -15.0060 -15.0002 -13.9090 -13.8174 -13.2734 -12.1094 -11.1200 -10.8008 -10.7295 -10.6352 -10.3740 -10.3050 -10.0661 -9.2368 -9.0561 -8.8035 -8.5547 -8.1986 -7.8711 -7.7643 -7.3401 -7.2781 -6.2292 -4.2524 -1.9667 -1.2070 -0.2014 1.3355 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9877 -25.0174 -23.6245 -22.9848 -22.8360 -21.5951 -21.5000 -20.8717 -19.1014 -18.9992 -17.0005 -16.9648 -16.7336 -15.5768 -15.5252 -14.3701 -14.3660 -13.3434 -13.2203 -12.2604 -11.8179 -11.3905 -11.1841 -10.9263 -10.9256 -10.4915 -10.4860 -9.8119 -9.7527 -9.1371 -8.8841 -8.5308 -8.2916 -7.7491 -7.5691 -7.4120 -7.2061 -6.0430 -4.9628 -2.3285 -0.5342 0.1300 1.3205 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0978 -24.8508 -24.1417 -23.1405 -23.0351 -21.0870 -21.0273 -20.1314 -19.8237 -19.7733 -17.7666 -16.7701 -16.7108 -16.0640 -16.0030 -13.6072 -13.5587 -12.9439 -12.7377 -12.1349 -11.8828 -11.8671 -11.2649 -11.0765 -10.9542 -10.7668 -10.6821 -10.2922 -9.7634 -9.1528 -9.0562 -8.7041 -8.5600 -8.2143 -7.8106 -7.0336 -6.7864 -6.1061 -5.7420 -4.4312 0.0433 0.1227 0.6488 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0967 -24.6206 -24.4576 -23.1843 -23.0770 -20.5135 -20.4783 -20.4570 -20.3836 -19.6323 -18.3242 -16.5081 -16.4260 -16.3868 -16.3507 -12.9823 -12.7463 -12.7276 -12.6619 -12.5907 -12.4941 -11.8519 -11.3258 -11.1164 -10.9170 -10.8975 -10.4949 -9.9654 -9.7660 -9.7372 -8.9241 -8.6856 -8.5682 -8.4127 -7.9548 -6.4554 -6.4081 -6.3940 -6.2244 -4.5282 -0.0350 0.6217 0.6938 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0017 -25.0591 -23.3820 -23.2447 -22.3106 -22.2159 -21.3106 -21.1784 -19.0795 -18.5367 -17.5006 -16.6893 -16.2019 -16.1390 -14.7070 -14.4998 -14.4376 -14.3453 -12.8280 -12.6234 -11.9648 -11.2753 -11.0015 -10.8940 -10.8334 -10.7458 -10.1256 -9.9542 -9.5675 -9.2222 -8.7978 -8.6175 -8.0783 -7.8066 -7.6204 -7.4276 -7.2719 -6.0928 -4.7769 -2.2175 -0.7568 0.0722 1.5750 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0047 -24.9026 -23.8586 -23.4784 -22.4506 -21.7712 -20.7871 -20.4530 -19.8374 -19.0310 -17.5258 -17.2348 -16.6483 -16.1996 -14.9278 -14.1038 -13.8362 -13.6742 -12.3647 -11.9051 -11.6819 -11.4635 -11.3931 -11.2930 -11.1219 -10.8965 -10.2398 -10.0001 -9.7118 -9.2956 -8.9352 -8.7071 -8.1639 -8.0083 -7.7244 -7.4448 -6.7550 -6.0314 -5.4017 -2.9645 -0.3101 0.3702 0.7874 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0280 -24.9119 -23.8681 -23.4890 -22.4616 -21.7797 -20.7951 -20.4625 -19.8471 -19.0448 -17.5336 -17.2437 -16.6564 -16.2081 -14.9357 -14.1084 -13.8437 -13.6790 -12.3869 -11.9211 -11.6940 -11.4699 -11.4015 -11.3010 -11.1265 -10.9181 -10.2564 -10.0176 -9.7240 -9.3187 -8.9439 -8.7208 -8.1921 -8.0251 -7.7319 -7.4712 -6.7735 -6.0598 -5.4212 -3.3439 -0.3289 0.3454 0.7572 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0932 -24.6875 -24.3079 -23.6038 -22.5735 -21.2271 -20.5782 -20.2670 -19.7696 -19.6607 -18.1275 -17.3680 -17.0595 -15.8198 -15.3970 -13.4661 -13.3133 -12.8974 -12.5214 -12.2430 -12.0199 -11.6867 -11.5181 -11.2361 -11.1390 -10.6057 -10.3626 -10.2381 -9.7157 -9.4821 -9.2061 -8.7128 -8.3956 -8.3054 -7.9613 -7.0215 -6.4186 -6.2746 -5.9043 -4.4652 -0.0886 0.1322 0.6143 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0932 -24.6878 -24.3073 -23.6038 -22.5739 -21.2267 -20.5783 -20.2669 -19.7695 -19.6609 -18.1278 -17.3680 -17.0593 -15.8195 -15.3973 -13.4666 -13.3127 -12.8971 -12.5215 -12.2431 -12.0201 -11.6858 -11.5192 -11.2360 -11.1400 -10.6048 -10.3620 -10.2388 -9.7142 -9.4822 -9.2061 -8.7136 -8.3948 -8.3081 -7.9609 -7.0203 -6.4188 -6.2745 -5.9037 -4.4661 -0.0887 0.1324 0.6152 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0900 -24.7253 -24.0791 -23.9244 -21.9861 -21.8879 -20.6194 -20.0601 -19.9737 -19.1738 -17.9302 -17.6858 -17.6212 -15.5198 -14.4590 -14.3121 -13.6234 -12.9474 -12.3278 -12.1003 -11.9585 -11.5960 -11.5689 -11.1539 -10.9849 -10.9595 -10.5569 -9.8191 -9.6256 -9.5832 -9.2962 -8.8708 -8.3312 -8.0636 -7.8306 -7.5235 -6.4221 -6.2642 -5.7237 -4.3925 -0.2986 0.0880 0.5312 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0869 -24.4929 -24.3494 -24.0165 -21.9866 -21.3480 -21.2700 -19.5695 -19.5596 -19.4566 -18.2326 -17.9496 -17.8754 -14.9869 -14.8619 -14.1120 -12.9575 -12.9001 -12.4290 -12.3045 -12.1670 -11.8927 -11.6042 -11.1167 -10.8420 -10.7246 -10.1759 -10.0138 -9.7750 -9.5827 -9.3786 -8.9812 -8.4231 -8.1637 -7.7822 -7.2262 -6.8192 -5.9584 -5.8360 -4.4259 -0.2209 -0.2063 0.4810 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0106 -25.1281 -22.4295 -22.4269 -22.4262 -22.3150 -22.3109 -22.0955 -17.7349 -17.6854 -17.6193 -17.6135 -15.2684 -15.2679 -14.6494 -14.4366 -14.4351 -14.3758 -14.3299 -14.3283 -12.0648 -10.9575 -10.6395 -10.6355 -10.3337 -10.2952 -10.2948 -10.2213 -8.8465 -8.8424 -8.4543 -8.2948 -8.2927 -7.8449 -7.8416 -7.1757 -7.1756 -6.2173 -1.8009 -1.6590 -1.6510 -0.3032 1.2842 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9988 -25.0863 -23.0033 -22.6776 -22.5882 -21.9837 -21.9306 -21.5856 -18.2789 -18.2681 -17.2521 -17.2134 -15.5890 -15.0473 -15.0043 -14.9879 -14.9495 -13.8819 -13.7780 -13.2454 -12.0066 -11.0378 -10.7652 -10.6958 -10.6067 -10.3538 -10.2723 -10.0388 -9.0347 -8.8827 -8.7559 -8.3397 -8.0586 -7.6725 -7.6548 -7.3134 -7.2517 -6.1233 -2.4441 -1.8505 -1.0322 -0.1165 1.3412 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9693 -25.0087 -23.6164 -22.9766 -22.8257 -21.5870 -21.4916 -20.8625 -19.0935 -18.9905 -16.9929 -16.9563 -16.7267 -15.5714 -15.5175 -14.3663 -14.3630 -13.3374 -13.2133 -12.2464 -11.8025 -11.3779 -11.1809 -10.9236 -10.9147 -10.4845 -10.4822 -9.8056 -9.7337 -9.1198 -8.8733 -8.5195 -8.2697 -7.7439 -7.5559 -7.3941 -7.1878 -6.0214 -4.9339 -2.2667 -0.4997 0.1497 1.3443 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0820 -24.8418 -24.1330 -23.1323 -23.0245 -21.0790 -21.0182 -20.1225 -19.8156 -19.7631 -17.7596 -16.7634 -16.7028 -16.0583 -15.9951 -13.6016 -13.5557 -12.9372 -12.7307 -12.1225 -11.8799 -11.8533 -11.2496 -11.0731 -10.9457 -10.7638 -10.6746 -10.2730 -9.7503 -9.1453 -9.0421 -8.6765 -8.5528 -8.2058 -7.8057 -7.0050 -6.7659 -6.0852 -5.7115 -4.3657 0.0753 0.1448 0.6706 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0811 -24.6117 -24.4488 -23.1761 -23.0665 -20.5066 -20.4706 -20.4478 -20.3728 -19.6220 -18.3179 -16.5015 -16.4194 -16.3813 -16.3414 -12.9711 -12.7428 -12.7220 -12.6597 -12.5890 -12.4868 -11.8344 -11.3080 -11.1124 -10.9148 -10.8868 -10.4760 -9.9592 -9.7507 -9.7318 -8.9098 -8.6560 -8.5642 -8.4045 -7.9496 -6.4224 -6.3896 -6.3678 -6.2032 -4.4618 -0.0130 0.6526 0.7174 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9831 -25.0504 -23.3758 -23.2336 -22.3013 -22.2076 -21.3044 -21.1675 -19.0712 -18.5281 -17.4932 -16.6801 -16.1938 -16.1335 -14.7046 -14.4924 -14.4343 -14.3398 -12.8178 -12.6178 -11.9440 -11.2594 -10.9970 -10.8922 -10.8303 -10.7352 -10.1192 -9.9503 -9.5509 -9.2006 -8.7900 -8.6035 -8.0574 -7.7844 -7.6134 -7.4218 -7.2530 -6.0697 -4.7483 -2.1544 -0.7241 0.0910 1.5997 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9491 -24.8830 -23.8395 -23.4556 -22.4289 -21.7517 -20.7704 -20.4317 -19.8170 -19.0060 -17.5095 -17.2177 -16.6316 -16.1805 -14.9121 -14.0965 -13.8199 -13.6645 -12.3210 -11.8702 -11.6624 -11.4539 -11.3706 -11.2773 -11.1138 -10.8534 -10.2106 -9.9684 -9.6848 -9.2477 -8.9179 -8.6808 -8.1159 -7.9707 -7.7092 -7.3854 -6.7161 -5.9778 -5.3509 -2.4089 -0.2559 0.4224 0.8507 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0775 -24.6789 -24.2988 -23.5942 -22.5646 -21.2181 -20.5696 -20.2585 -19.7608 -19.6503 -18.1212 -17.3615 -17.0524 -15.8119 -15.3902 -13.4592 -13.3097 -12.8920 -12.5142 -12.2341 -12.0129 -11.6796 -11.5097 -11.2305 -11.1224 -10.5899 -10.3514 -10.2333 -9.6982 -9.4760 -9.1909 -8.7083 -8.3838 -8.2859 -7.9550 -6.9928 -6.3961 -6.2513 -5.8777 -4.3987 -0.0647 0.1580 0.6418 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0741 -24.7165 -24.0723 -23.9128 -21.9766 -21.8795 -20.6108 -20.0532 -19.9627 -19.1635 -17.9243 -17.6778 -17.6159 -15.5114 -14.4515 -14.3061 -13.6209 -12.9420 -12.3132 -12.0957 -11.9510 -11.5899 -11.5656 -11.1404 -10.9749 -10.9496 -10.5384 -9.8112 -9.6204 -9.5589 -9.2902 -8.8664 -8.3232 -8.0524 -7.8110 -7.4952 -6.3993 -6.2411 -5.6966 -4.3235 -0.2735 0.1106 0.5573 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0710 -24.4843 -24.3413 -24.0060 -21.9775 -21.3404 -21.2602 -19.5629 -19.5501 -19.4437 -18.2260 -17.9433 -17.8697 -14.9798 -14.8535 -14.1051 -12.9527 -12.8975 -12.4181 -12.3008 -12.1625 -11.8814 -11.6006 -11.0969 -10.8272 -10.7110 -10.1691 -10.0044 -9.7666 -9.5642 -9.3729 -8.9779 -8.4145 -8.1554 -7.7574 -7.2011 -6.7925 -5.9360 -5.8106 -4.3568 -0.2004 -0.1779 0.5046 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9988 -25.0863 -23.0029 -22.6752 -22.5919 -21.9811 -21.9320 -21.5859 -18.2810 -18.2659 -17.2536 -17.2120 -15.5895 -15.0469 -15.0047 -14.9880 -14.9489 -13.8814 -13.7781 -13.2458 -12.0066 -11.0390 -10.7633 -10.6970 -10.6059 -10.3548 -10.2715 -10.0387 -9.0359 -8.8797 -8.7573 -8.3383 -8.0634 -7.6698 -7.6544 -7.3136 -7.2517 -6.1233 -2.4414 -1.8557 -1.0289 -0.1173 1.3412 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9693 -25.0087 -23.6161 -22.9741 -22.8288 -21.5844 -21.4936 -20.8626 -19.0909 -18.9930 -16.9934 -16.9555 -16.7272 -15.5711 -15.5175 -14.3670 -14.3624 -13.3365 -13.2134 -12.2474 -11.8023 -11.3799 -11.1798 -10.9223 -10.9145 -10.4856 -10.4817 -9.8043 -9.7331 -9.1174 -8.8753 -8.5183 -8.2748 -7.7438 -7.5553 -7.3921 -7.1880 -6.0215 -4.9311 -2.2708 -0.4964 0.1480 1.3439 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0820 -24.8421 -24.1325 -23.1298 -23.0276 -21.0764 -21.0205 -20.1223 -19.8130 -19.7658 -17.7601 -16.7637 -16.7025 -16.0581 -15.9950 -13.6031 -13.5547 -12.9355 -12.7307 -12.1230 -11.8787 -11.8558 -11.2506 -11.0723 -10.9457 -10.7627 -10.6761 -10.2718 -9.7475 -9.1466 -9.0407 -8.6820 -8.5523 -8.2065 -7.8056 -7.0021 -6.7664 -6.0857 -5.7086 -4.3688 0.0784 0.1431 0.6694 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0810 -24.6129 -24.4473 -23.1736 -23.0696 -20.5026 -20.4725 -20.4467 -20.3757 -19.6218 -18.3185 -16.5015 -16.4190 -16.3812 -16.3415 -12.9726 -12.7421 -12.7235 -12.6579 -12.5866 -12.4871 -11.8359 -11.3099 -11.1123 -10.9131 -10.8889 -10.4740 -9.9598 -9.7475 -9.7321 -8.9079 -8.6626 -8.5649 -8.4047 -7.9492 -6.4183 -6.3899 -6.3659 -6.2046 -4.4642 -0.0142 0.6557 0.7155 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9830 -25.0504 -23.3745 -23.2346 -22.3024 -22.2069 -21.3031 -21.1686 -19.0706 -18.5290 -17.4926 -16.6805 -16.1953 -16.1325 -14.7042 -14.4930 -14.4341 -14.3389 -12.8187 -12.6175 -11.9437 -11.2615 -10.9962 -10.8911 -10.8289 -10.7362 -10.1184 -9.9506 -9.5498 -9.2018 -8.7880 -8.6047 -8.0589 -7.7857 -7.6134 -7.4225 -7.2505 -6.0699 -4.7454 -2.1593 -0.7206 0.0897 1.6005 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9491 -24.8830 -23.8390 -23.4559 -22.4290 -21.7519 -20.7698 -20.4320 -19.8167 -19.0066 -17.5089 -17.2178 -16.6318 -16.1810 -14.9117 -14.0959 -13.8197 -13.6649 -12.3217 -11.8702 -11.6637 -11.4518 -11.3712 -11.2781 -11.1127 -10.8537 -10.2092 -9.9680 -9.6855 -9.2488 -8.9170 -8.6805 -8.1163 -7.9703 -7.7090 -7.3884 -6.7137 -5.9782 -5.3486 -2.4119 -0.2539 0.4226 0.8503 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9490 -24.8831 -23.8387 -23.4559 -22.4296 -21.7513 -20.7700 -20.4319 -19.8166 -19.0067 -17.5090 -17.2182 -16.6315 -16.1809 -14.9119 -14.0962 -13.8194 -13.6647 -12.3210 -11.8702 -11.6659 -11.4527 -11.3693 -11.2778 -11.1128 -10.8539 -10.2093 -9.9681 -9.6838 -9.2482 -8.9175 -8.6811 -8.1171 -7.9726 -7.7091 -7.3856 -6.7140 -5.9783 -5.3475 -2.4134 -0.2530 0.4220 0.8503 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0775 -24.6790 -24.2986 -23.5943 -22.5645 -21.2183 -20.5695 -20.2582 -19.7606 -19.6509 -18.1212 -17.3611 -17.0528 -15.8124 -15.3898 -13.4584 -13.3097 -12.8928 -12.5152 -12.2332 -12.0128 -11.6803 -11.5096 -11.2301 -11.1223 -10.5897 -10.3519 -10.2326 -9.6982 -9.4765 -9.1912 -8.7074 -8.3841 -8.2859 -7.9550 -6.9951 -6.3934 -6.2514 -5.8774 -4.3998 -0.0645 0.1591 0.6411 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0775 -24.6794 -24.2980 -23.5943 -22.5651 -21.2178 -20.5695 -20.2581 -19.7603 -19.6511 -18.1217 -17.3612 -17.0524 -15.8120 -15.3901 -13.4589 -13.3091 -12.8924 -12.5152 -12.2333 -12.0130 -11.6793 -11.5106 -11.2300 -11.1238 -10.5885 -10.3514 -10.2332 -9.6959 -9.4766 -9.1915 -8.7085 -8.3838 -8.2898 -7.9546 -6.9924 -6.3936 -6.2511 -5.8763 -4.4017 -0.0650 0.1593 0.6429 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0741 -24.7168 -24.0709 -23.9139 -21.9777 -21.8787 -20.6107 -20.0521 -19.9633 -19.1641 -17.9237 -17.6791 -17.6150 -15.5119 -14.4516 -14.3051 -13.6203 -12.9427 -12.3148 -12.0958 -11.9502 -11.5906 -11.5641 -11.1407 -10.9743 -10.9509 -10.5370 -9.8104 -9.6204 -9.5596 -9.2916 -8.8651 -8.3230 -8.0536 -7.8115 -7.4968 -6.3968 -6.2409 -5.6950 -4.3265 -0.2721 0.1112 0.5571 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0710 -24.4854 -24.3396 -24.0065 -21.9780 -21.3391 -21.2611 -19.5615 -19.5506 -19.4445 -18.2267 -17.9435 -17.8690 -14.9794 -14.8543 -14.1044 -12.9535 -12.8963 -12.4201 -12.2999 -12.1629 -11.8814 -11.5990 -11.0985 -10.8274 -10.7099 -10.1694 -10.0042 -9.7661 -9.5648 -9.3723 -8.9781 -8.4144 -8.1561 -7.7594 -7.1998 -6.7916 -5.9354 -5.8103 -4.3582 -0.1999 -0.1781 0.5051 the Fermi energy is -3.3520 ev ! total energy = -252.26188381 Ry Harris-Foulkes estimate = -268.59625537 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 3 iterations total energy = -252.26236431 Ry Harris-Foulkes estimate = -252.26236428 Ry est. exchange err (dexx) = 0.00048049 Ry - averaged Fock potential = 32.66978104 Ry + Fock energy = -16.33588995 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 208386.7 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.7 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0057 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 3 charge: 1.6487 magn: 0.0100 constr: 0.0000 atom: 4 charge: 1.6581 magn: 0.0004 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.0005 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000 atom: 7 charge: 1.6487 magn: 0.0100 constr: 0.0000 atom: 8 charge: 1.6522 magn: 0.0091 constr: 0.0000 atom: 9 charge: 1.6471 magn: 0.0080 constr: 0.0000 atom: 10 charge: 1.6564 magn: 0.0006 constr: 0.0000 atom: 11 charge: 1.5643 magn: -0.0014 constr: 0.0000 atom: 12 charge: 1.6565 magn: 0.0005 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 14 charge: 1.6516 magn: 0.0069 constr: 0.0000 atom: 15 charge: 1.6522 magn: 0.0091 constr: 0.0000 atom: 16 charge: 1.6602 magn: -0.0036 constr: 0.0000 atom: 17 charge: 1.6564 magn: 0.0006 constr: 0.0000 atom: 18 charge: 1.6581 magn: 0.0004 constr: 0.0000 atom: 19 charge: 5.2515 magn: 0.0090 constr: 0.0000 total cpu time spent up to now is 222170.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0284 -25.1369 -22.4382 -22.4362 -22.4296 -22.3256 -22.3227 -22.1039 -17.7314 -17.6875 -17.6369 -17.6328 -15.2703 -15.2698 -14.6556 -14.4433 -14.4426 -14.3803 -14.3369 -14.3352 -12.0877 -10.9781 -10.6458 -10.6419 -10.3369 -10.2968 -10.2967 -10.2249 -8.8574 -8.8541 -8.4625 -8.3205 -8.3199 -7.8685 -7.8670 -7.1796 -7.1794 -6.2413 -1.8047 -1.7188 -1.7169 -0.3094 1.2813 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0193 -25.1432 -23.0718 -22.7720 -22.6225 -22.0566 -21.9585 -21.6282 -18.4056 -18.3055 -17.2840 -17.2692 -15.6429 -15.0795 -15.0302 -15.0059 -15.0008 -13.9097 -13.8170 -13.2731 -12.1094 -11.1190 -10.8026 -10.7282 -10.6359 -10.3732 -10.3056 -10.0660 -9.2365 -9.0581 -8.8025 -8.5554 -8.1958 -7.8720 -7.7660 -7.3401 -7.2779 -6.2287 -4.2535 -1.9645 -1.2080 -0.2011 1.3355 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9874 -25.0174 -23.6249 -22.9865 -22.8336 -21.5970 -21.4986 -20.8716 -19.1033 -18.9974 -17.0003 -16.9651 -16.7333 -15.5773 -15.5248 -14.3695 -14.3664 -13.3444 -13.2199 -12.2594 -11.8180 -11.3887 -11.1850 -10.9275 -10.9257 -10.4902 -10.4866 -9.8129 -9.7533 -9.1382 -8.8827 -8.5314 -8.2890 -7.7493 -7.5690 -7.4128 -7.2069 -6.0429 -4.9636 -2.3266 -0.5350 0.1306 1.3199 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0977 -24.8506 -24.1421 -23.1423 -23.0328 -21.0889 -21.0257 -20.1314 -19.8256 -19.7714 -17.7663 -16.7702 -16.7108 -16.0645 -16.0026 -13.6059 -13.5595 -12.9455 -12.7373 -12.1345 -11.8837 -11.8648 -11.2643 -11.0772 -10.9542 -10.7678 -10.6808 -10.2932 -9.7653 -9.1517 -9.0568 -8.7016 -8.5601 -8.2137 -7.8106 -7.0345 -6.7868 -6.1062 -5.7427 -4.4301 0.0425 0.1232 0.6485 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0967 -24.6195 -24.4589 -23.1861 -23.0748 -20.5165 -20.4769 -20.4577 -20.3817 -19.6323 -18.3239 -16.5085 -16.4262 -16.3871 -16.3501 -12.9809 -12.7468 -12.7264 -12.6636 -12.5930 -12.4934 -11.8506 -11.3244 -11.1166 -10.9185 -10.8956 -10.4965 -9.9651 -9.7681 -9.7370 -8.9253 -8.6822 -8.5674 -8.4124 -7.9551 -6.4568 -6.4083 -6.3942 -6.2247 -4.5271 -0.0348 0.6205 0.6940 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0014 -25.0591 -23.3833 -23.2436 -22.3099 -22.2164 -21.3118 -21.1774 -19.0798 -18.5362 -17.5009 -16.6891 -16.2008 -16.1400 -14.7072 -14.4990 -14.4378 -14.3462 -12.8271 -12.6236 -11.9649 -11.2733 -11.0022 -10.8950 -10.8347 -10.7449 -10.1261 -9.9540 -9.5682 -9.2214 -8.7998 -8.6159 -8.0774 -7.8061 -7.6205 -7.4270 -7.2738 -6.0926 -4.7777 -2.2158 -0.7573 0.0723 1.5744 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0863 -24.9344 -23.8925 -23.5143 -22.4869 -21.8017 -20.8146 -20.4855 -19.8714 -19.0780 -17.5526 -17.2642 -16.6765 -16.2290 -14.9547 -14.1186 -13.8634 -13.6907 -12.4464 -11.9588 -11.7166 -11.4848 -11.4277 -11.3209 -11.1387 -10.9683 -10.3036 -10.0570 -9.7595 -9.3751 -8.9637 -8.7559 -8.2658 -8.0547 -7.7512 -7.5371 -6.8203 -6.1301 -5.4701 -4.2678 -0.3745 0.2862 0.6821 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0931 -24.6873 -24.3081 -23.6037 -22.5734 -21.2269 -20.5784 -20.2672 -19.7697 -19.6604 -18.1275 -17.3682 -17.0593 -15.8195 -15.3973 -13.4669 -13.3132 -12.8966 -12.5207 -12.2438 -12.0200 -11.6861 -11.5182 -11.2365 -11.1391 -10.6058 -10.3618 -10.2391 -9.7157 -9.4816 -9.2058 -8.7136 -8.3950 -8.3055 -7.9612 -7.0201 -6.4204 -6.2751 -5.9036 -4.4650 -0.0883 0.1319 0.6140 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0900 -24.7251 -24.0805 -23.9233 -21.9854 -21.8885 -20.6195 -20.0610 -19.9731 -19.1735 -17.9306 -17.6846 -17.6221 -15.5195 -14.4586 -14.3131 -13.6238 -12.9468 -12.3264 -12.1001 -11.9593 -11.5954 -11.5703 -11.1537 -10.9852 -10.9584 -10.5580 -9.8199 -9.6257 -9.5825 -9.2948 -8.8720 -8.3314 -8.0626 -7.8307 -7.5222 -6.4237 -6.2649 -5.7234 -4.3918 -0.2984 0.0876 0.5306 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0868 -24.4919 -24.3508 -24.0161 -21.9863 -21.3489 -21.2694 -19.5707 -19.5591 -19.4559 -18.2323 -17.9495 -17.8757 -14.9875 -14.8610 -14.1125 -12.9567 -12.9013 -12.4272 -12.3055 -12.1666 -11.8926 -11.6056 -11.1156 -10.8418 -10.7253 -10.1757 -10.0138 -9.7754 -9.5820 -9.3794 -8.9810 -8.4232 -8.1630 -7.7814 -7.2266 -6.8198 -5.9591 -5.8356 -4.4255 -0.2210 -0.2061 0.4805 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0192 -25.1432 -23.0714 -22.7702 -22.6253 -22.0547 -21.9593 -21.6286 -18.4038 -18.3073 -17.2849 -17.2683 -15.6432 -15.0789 -15.0312 -15.0059 -15.0001 -13.9090 -13.8174 -13.2734 -12.1093 -11.1200 -10.8007 -10.7295 -10.6352 -10.3739 -10.3049 -10.0662 -9.2368 -9.0562 -8.8034 -8.5550 -8.1988 -7.8713 -7.7646 -7.3402 -7.2780 -6.2287 -4.2528 -1.9658 -1.2072 -0.2013 1.3355 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9874 -25.0174 -23.6245 -22.9847 -22.8361 -21.5951 -21.5000 -20.8717 -19.1014 -18.9993 -17.0004 -16.9648 -16.7336 -15.5768 -15.5252 -14.3701 -14.3660 -13.3433 -13.2204 -12.2603 -11.8178 -11.3906 -11.1841 -10.9261 -10.9255 -10.4914 -10.4860 -9.8119 -9.7527 -9.1372 -8.8841 -8.5309 -8.2918 -7.7492 -7.5690 -7.4119 -7.2063 -6.0429 -4.9629 -2.3278 -0.5342 0.1300 1.3204 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0977 -24.8508 -24.1416 -23.1405 -23.0352 -21.0870 -21.0273 -20.1314 -19.8237 -19.7733 -17.7666 -16.7700 -16.7108 -16.0640 -16.0030 -13.6072 -13.5587 -12.9438 -12.7377 -12.1348 -11.8827 -11.8672 -11.2649 -11.0764 -10.9542 -10.7668 -10.6821 -10.2920 -9.7634 -9.1528 -9.0562 -8.7043 -8.5601 -8.2143 -7.8105 -7.0336 -6.7863 -6.1060 -5.7420 -4.4312 0.0433 0.1228 0.6488 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0966 -24.6207 -24.4574 -23.1843 -23.0771 -20.5134 -20.4783 -20.4570 -20.3836 -19.6323 -18.3242 -16.5079 -16.4260 -16.3869 -16.3507 -12.9824 -12.7463 -12.7276 -12.6617 -12.5905 -12.4942 -11.8518 -11.3259 -11.1164 -10.9170 -10.8976 -10.4946 -9.9652 -9.7660 -9.7373 -8.9241 -8.6858 -8.5685 -8.4127 -7.9545 -6.4555 -6.4080 -6.3940 -6.2245 -4.5281 -0.0349 0.6217 0.6938 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0014 -25.0591 -23.3820 -23.2447 -22.3106 -22.2160 -21.3105 -21.1785 -19.0794 -18.5368 -17.5006 -16.6893 -16.2020 -16.1390 -14.7070 -14.4998 -14.4376 -14.3453 -12.8279 -12.6233 -11.9647 -11.2753 -11.0015 -10.8940 -10.8333 -10.7457 -10.1256 -9.9542 -9.5675 -9.2223 -8.7977 -8.6175 -8.0783 -7.8069 -7.6204 -7.4276 -7.2719 -6.0927 -4.7770 -2.2170 -0.7568 0.0722 1.5750 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9767 -24.8923 -23.8478 -23.4666 -22.4386 -21.7613 -20.7784 -20.4422 -19.8265 -19.0156 -17.5171 -17.2251 -16.6391 -16.1898 -14.9192 -14.0992 -13.8275 -13.6687 -12.3397 -11.8860 -11.6710 -11.4571 -11.3818 -11.2839 -11.1168 -10.8712 -10.2225 -9.9803 -9.6965 -9.2701 -8.9259 -8.6920 -8.1348 -7.9866 -7.7161 -7.4136 -6.7347 -5.9993 -5.3800 -2.5320 -0.2885 0.3976 0.8225 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0283 -24.9122 -23.8683 -23.4893 -22.4620 -21.7800 -20.7953 -20.4628 -19.8474 -19.0452 -17.5338 -17.2440 -16.6566 -16.2084 -14.9359 -14.1085 -13.8440 -13.6791 -12.3874 -11.9214 -11.6945 -11.4701 -11.4018 -11.3012 -11.1266 -10.9187 -10.2568 -10.0181 -9.7244 -9.3194 -8.9440 -8.7213 -8.1930 -8.0254 -7.7320 -7.4721 -6.7741 -6.0606 -5.4218 -3.3540 -0.3295 0.3448 0.7562 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0931 -24.6875 -24.3079 -23.6038 -22.5734 -21.2271 -20.5782 -20.2670 -19.7696 -19.6607 -18.1275 -17.3680 -17.0595 -15.8198 -15.3970 -13.4660 -13.3134 -12.8974 -12.5214 -12.2429 -12.0199 -11.6867 -11.5181 -11.2361 -11.1389 -10.6058 -10.3626 -10.2381 -9.7157 -9.4822 -9.2060 -8.7127 -8.3955 -8.3054 -7.9612 -7.0216 -6.4185 -6.2747 -5.9043 -4.4653 -0.0887 0.1323 0.6143 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0931 -24.6879 -24.3072 -23.6039 -22.5739 -21.2267 -20.5783 -20.2669 -19.7695 -19.6609 -18.1278 -17.3680 -17.0593 -15.8195 -15.3973 -13.4667 -13.3126 -12.8971 -12.5215 -12.2431 -12.0201 -11.6858 -11.5192 -11.2359 -11.1401 -10.6046 -10.3620 -10.2387 -9.7141 -9.4821 -9.2061 -8.7138 -8.3949 -8.3081 -7.9607 -7.0203 -6.4187 -6.2745 -5.9037 -4.4661 -0.0886 0.1324 0.6152 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0899 -24.7253 -24.0790 -23.9245 -21.9861 -21.8879 -20.6194 -20.0601 -19.9738 -19.1738 -17.9302 -17.6858 -17.6212 -15.5197 -14.4590 -14.3121 -13.6234 -12.9474 -12.3278 -12.1003 -11.9584 -11.5960 -11.5689 -11.1539 -10.9849 -10.9595 -10.5568 -9.8191 -9.6256 -9.5832 -9.2962 -8.8709 -8.3312 -8.0636 -7.8306 -7.5237 -6.4220 -6.2642 -5.7236 -4.3927 -0.2986 0.0881 0.5312 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0868 -24.4931 -24.3491 -24.0166 -21.9866 -21.3480 -21.2700 -19.5695 -19.5596 -19.4566 -18.2326 -17.9496 -17.8753 -14.9868 -14.8620 -14.1120 -12.9576 -12.8999 -12.4292 -12.3043 -12.1671 -11.8927 -11.6041 -11.1169 -10.8420 -10.7244 -10.1758 -10.0139 -9.7748 -9.5827 -9.3785 -8.9814 -8.4231 -8.1636 -7.7822 -7.2263 -6.8191 -5.9583 -5.8359 -4.4260 -0.2209 -0.2062 0.4810 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0105 -25.1281 -22.4296 -22.4267 -22.4263 -22.3151 -22.3107 -22.0955 -17.7349 -17.6854 -17.6195 -17.6133 -15.2684 -15.2679 -14.6494 -14.4366 -14.4351 -14.3758 -14.3298 -14.3283 -12.0648 -10.9575 -10.6397 -10.6353 -10.3337 -10.2952 -10.2949 -10.2213 -8.8466 -8.8422 -8.4545 -8.2947 -8.2927 -7.8453 -7.8410 -7.1757 -7.1756 -6.2174 -1.8006 -1.6597 -1.6504 -0.3032 1.2842 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9988 -25.0863 -23.0033 -22.6776 -22.5882 -21.9837 -21.9306 -21.5855 -18.2789 -18.2680 -17.2521 -17.2134 -15.5890 -15.0473 -15.0043 -14.9879 -14.9494 -13.8819 -13.7780 -13.2454 -12.0066 -11.0377 -10.7653 -10.6957 -10.6067 -10.3538 -10.2723 -10.0388 -9.0347 -8.8826 -8.7560 -8.3394 -8.0585 -7.6726 -7.6547 -7.3133 -7.2517 -6.1235 -2.4439 -1.8506 -1.0321 -0.1166 1.3411 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9692 -25.0087 -23.6165 -22.9766 -22.8256 -21.5871 -21.4916 -20.8625 -19.0935 -18.9904 -16.9929 -16.9563 -16.7267 -15.5714 -15.5175 -14.3663 -14.3630 -13.3374 -13.2133 -12.2464 -11.8025 -11.3778 -11.1809 -10.9236 -10.9146 -10.4844 -10.4822 -9.8056 -9.7339 -9.1198 -8.8732 -8.5194 -8.2694 -7.7438 -7.5560 -7.3942 -7.1879 -6.0214 -4.9340 -2.2663 -0.4998 0.1497 1.3443 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0820 -24.8418 -24.1330 -23.1323 -23.0244 -21.0791 -21.0182 -20.1225 -19.8157 -19.7631 -17.7596 -16.7634 -16.7028 -16.0583 -15.9951 -13.6016 -13.5557 -12.9372 -12.7307 -12.1226 -11.8799 -11.8532 -11.2496 -11.0731 -10.9457 -10.7638 -10.6747 -10.2731 -9.7504 -9.1454 -9.0421 -8.6762 -8.5527 -8.2057 -7.8058 -7.0051 -6.7658 -6.0852 -5.7116 -4.3663 0.0752 0.1449 0.6708 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0810 -24.6116 -24.4489 -23.1762 -23.0664 -20.5066 -20.4706 -20.4479 -20.3727 -19.6220 -18.3179 -16.5015 -16.4194 -16.3812 -16.3414 -12.9710 -12.7427 -12.7220 -12.6598 -12.5891 -12.4868 -11.8344 -11.3079 -11.1124 -10.9148 -10.8867 -10.4761 -9.9593 -9.7508 -9.7318 -8.9098 -8.6557 -8.5641 -8.4044 -7.9497 -6.4226 -6.3896 -6.3678 -6.2029 -4.4622 -0.0129 0.6526 0.7176 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9829 -25.0504 -23.3760 -23.2334 -22.3013 -22.2076 -21.3045 -21.1673 -19.0712 -18.5281 -17.4932 -16.6801 -16.1937 -16.1336 -14.7046 -14.4923 -14.4343 -14.3398 -12.8177 -12.6179 -11.9439 -11.2591 -10.9971 -10.8923 -10.8304 -10.7352 -10.1192 -9.9503 -9.5512 -9.2004 -8.7900 -8.6034 -8.0574 -7.7840 -7.6133 -7.4219 -7.2533 -6.0697 -4.7487 -2.1539 -0.7244 0.0912 1.5994 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9488 -24.8830 -23.8396 -23.4555 -22.4289 -21.7517 -20.7704 -20.4316 -19.8170 -19.0061 -17.5095 -17.2177 -16.6316 -16.1805 -14.9121 -14.0965 -13.8199 -13.6644 -12.3209 -11.8701 -11.6622 -11.4540 -11.3706 -11.2773 -11.1139 -10.8532 -10.2108 -9.9687 -9.6847 -9.2475 -8.9179 -8.6806 -8.1158 -7.9705 -7.7092 -7.3852 -6.7165 -5.9777 -5.3512 -2.4080 -0.2561 0.4223 0.8506 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0775 -24.6789 -24.2988 -23.5941 -22.5645 -21.2181 -20.5696 -20.2585 -19.7608 -19.6503 -18.1211 -17.3615 -17.0524 -15.8119 -15.3902 -13.4593 -13.3097 -12.8919 -12.5143 -12.2342 -12.0129 -11.6796 -11.5096 -11.2305 -11.1223 -10.5899 -10.3514 -10.2335 -9.6983 -9.4759 -9.1908 -8.7082 -8.3837 -8.2858 -7.9551 -6.9925 -6.3964 -6.2511 -5.8779 -4.3991 -0.0647 0.1578 0.6420 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0742 -24.7165 -24.0725 -23.9126 -21.9766 -21.8795 -20.6108 -20.0533 -19.9626 -19.1634 -17.9243 -17.6777 -17.6159 -15.5114 -14.4515 -14.3061 -13.6209 -12.9420 -12.3132 -12.0956 -11.9512 -11.5898 -11.5657 -11.1402 -10.9748 -10.9495 -10.5387 -9.8113 -9.6205 -9.5587 -9.2901 -8.8663 -8.3232 -8.0525 -7.8111 -7.4947 -6.3995 -6.2409 -5.6970 -4.3242 -0.2737 0.1106 0.5576 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0710 -24.4842 -24.3414 -24.0059 -21.9775 -21.3404 -21.2602 -19.5629 -19.5500 -19.4437 -18.2260 -17.9433 -17.8697 -14.9799 -14.8534 -14.1051 -12.9527 -12.8976 -12.4180 -12.3009 -12.1624 -11.8814 -11.6006 -11.0967 -10.8272 -10.7111 -10.1691 -10.0043 -9.7667 -9.5641 -9.3729 -8.9779 -8.4145 -8.1555 -7.7573 -7.2011 -6.7924 -5.9359 -5.8106 -4.3575 -0.2004 -0.1779 0.5048 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9988 -25.0863 -23.0029 -22.6750 -22.5923 -21.9808 -21.9321 -21.5859 -18.2813 -18.2656 -17.2538 -17.2118 -15.5895 -15.0470 -15.0047 -14.9880 -14.9488 -13.8814 -13.7781 -13.2458 -12.0066 -11.0390 -10.7632 -10.6971 -10.6059 -10.3547 -10.2715 -10.0388 -9.0359 -8.8794 -8.7576 -8.3379 -8.0640 -7.6691 -7.6546 -7.3136 -7.2516 -6.1236 -2.4407 -1.8566 -1.0283 -0.1175 1.3411 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9691 -25.0087 -23.6160 -22.9740 -22.8291 -21.5842 -21.4937 -20.8626 -19.0907 -18.9932 -16.9935 -16.9554 -16.7272 -15.5711 -15.5174 -14.3671 -14.3624 -13.3365 -13.2133 -12.2473 -11.8023 -11.3800 -11.1798 -10.9222 -10.9145 -10.4856 -10.4817 -9.8042 -9.7331 -9.1172 -8.8754 -8.5183 -8.2754 -7.7439 -7.5551 -7.3917 -7.1882 -6.0216 -4.9307 -2.2709 -0.4960 0.1478 1.3437 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0819 -24.8421 -24.1325 -23.1296 -23.0279 -21.0762 -21.0206 -20.1223 -19.8129 -19.7659 -17.7601 -16.7637 -16.7024 -16.0582 -15.9950 -13.6032 -13.5547 -12.9355 -12.7307 -12.1230 -11.8787 -11.8559 -11.2507 -11.0722 -10.9457 -10.7627 -10.6761 -10.2715 -9.7473 -9.1467 -9.0405 -8.6827 -8.5524 -8.2067 -7.8055 -7.0017 -6.7664 -6.0858 -5.7082 -4.3696 0.0788 0.1431 0.6692 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0810 -24.6131 -24.4471 -23.1735 -23.0698 -20.5024 -20.4726 -20.4465 -20.3759 -19.6217 -18.3185 -16.5014 -16.4189 -16.3814 -16.3414 -12.9728 -12.7421 -12.7235 -12.6577 -12.5864 -12.4871 -11.8359 -11.3100 -11.1123 -10.9130 -10.8890 -10.4736 -9.9596 -9.7473 -9.7323 -8.9077 -8.6632 -8.5651 -8.4048 -7.9490 -6.4179 -6.3898 -6.3654 -6.2050 -4.4647 -0.0143 0.6560 0.7151 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9828 -25.0504 -23.3744 -23.2346 -22.3024 -22.2069 -21.3030 -21.1686 -19.0706 -18.5290 -17.4925 -16.6805 -16.1953 -16.1324 -14.7042 -14.4930 -14.4341 -14.3389 -12.8187 -12.6175 -11.9436 -11.2616 -10.9962 -10.8911 -10.8288 -10.7361 -10.1184 -9.9506 -9.5497 -9.2018 -8.7879 -8.6047 -8.0589 -7.7860 -7.6134 -7.4224 -7.2503 -6.0700 -4.7452 -2.1594 -0.7203 0.0896 1.6005 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9487 -24.8830 -23.8390 -23.4559 -22.4289 -21.7520 -20.7698 -20.4319 -19.8166 -19.0067 -17.5089 -17.2178 -16.6318 -16.1810 -14.9117 -14.0958 -13.8197 -13.6649 -12.3215 -11.8701 -11.6637 -11.4517 -11.3712 -11.2782 -11.1127 -10.8536 -10.2091 -9.9681 -9.6856 -9.2488 -8.9170 -8.6803 -8.1162 -7.9701 -7.7090 -7.3888 -6.7137 -5.9784 -5.3484 -2.4115 -0.2535 0.4224 0.8502 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9486 -24.8831 -23.8387 -23.4559 -22.4297 -21.7513 -20.7699 -20.4318 -19.8165 -19.0068 -17.5089 -17.2182 -16.6315 -16.1809 -14.9119 -14.0962 -13.8194 -13.6647 -12.3208 -11.8699 -11.6661 -11.4526 -11.3693 -11.2777 -11.1127 -10.8539 -10.2091 -9.9681 -9.6836 -9.2482 -8.9174 -8.6812 -8.1173 -7.9727 -7.7090 -7.3856 -6.7140 -5.9786 -5.3471 -2.4131 -0.2526 0.4218 0.8499 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0774 -24.6790 -24.2986 -23.5943 -22.5645 -21.2183 -20.5695 -20.2581 -19.7606 -19.6509 -18.1212 -17.3611 -17.0528 -15.8124 -15.3897 -13.4583 -13.3098 -12.8928 -12.5152 -12.2331 -12.0129 -11.6803 -11.5095 -11.2301 -11.1222 -10.5898 -10.3520 -10.2325 -9.6983 -9.4766 -9.1911 -8.7073 -8.3840 -8.2858 -7.9551 -6.9953 -6.3932 -6.2515 -5.8772 -4.4004 -0.0644 0.1593 0.6410 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0774 -24.6795 -24.2978 -23.5944 -22.5652 -21.2177 -20.5695 -20.2581 -19.7603 -19.6511 -18.1217 -17.3612 -17.0524 -15.8120 -15.3901 -13.4589 -13.3090 -12.8924 -12.5152 -12.2332 -12.0130 -11.6794 -11.5107 -11.2299 -11.1240 -10.5882 -10.3514 -10.2331 -9.6958 -9.4766 -9.1916 -8.7087 -8.3839 -8.2901 -7.9545 -6.9921 -6.3933 -6.2511 -5.8762 -4.4023 -0.0650 0.1594 0.6430 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0741 -24.7168 -24.0708 -23.9140 -21.9777 -21.8786 -20.6107 -20.0521 -19.9633 -19.1641 -17.9237 -17.6791 -17.6149 -15.5119 -14.4516 -14.3051 -13.6203 -12.9427 -12.3149 -12.0958 -11.9502 -11.5906 -11.5641 -11.1408 -10.9743 -10.9509 -10.5368 -9.8104 -9.6203 -9.5595 -9.2916 -8.8652 -8.3231 -8.0535 -7.8115 -7.4968 -6.3966 -6.2409 -5.6947 -4.3277 -0.2719 0.1113 0.5572 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0710 -24.4856 -24.3394 -24.0065 -21.9780 -21.3390 -21.2611 -19.5614 -19.5507 -19.4445 -18.2267 -17.9435 -17.8690 -14.9793 -14.8544 -14.1043 -12.9536 -12.8961 -12.4204 -12.2997 -12.1629 -11.8814 -11.5989 -11.0987 -10.8274 -10.7096 -10.1694 -10.0044 -9.7659 -9.5647 -9.3723 -8.9783 -8.4145 -8.1561 -7.7596 -7.1997 -6.7913 -5.9353 -5.8101 -4.3590 -0.1997 -0.1782 0.5053 the Fermi energy is -3.3540 ev ! total energy = -252.26242910 Ry Harris-Foulkes estimate = -268.59831909 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 1 iterations total energy = -252.26244081 Ry Harris-Foulkes estimate = -252.26244085 Ry est. exchange err (dexx) = 0.00001171 Ry - averaged Fock potential = 32.67197709 Ry + Fock energy = -16.33609885 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 224576.0 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.1 Magnetic moment per site: atom: 1 charge: 1.6567 magn: 0.0057 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 3 charge: 1.6488 magn: 0.0101 constr: 0.0000 atom: 4 charge: 1.6582 magn: 0.0004 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.0005 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000 atom: 7 charge: 1.6488 magn: 0.0101 constr: 0.0000 atom: 8 charge: 1.6523 magn: 0.0091 constr: 0.0000 atom: 9 charge: 1.6470 magn: 0.0079 constr: 0.0000 atom: 10 charge: 1.6563 magn: 0.0007 constr: 0.0000 atom: 11 charge: 1.5643 magn: -0.0014 constr: 0.0000 atom: 12 charge: 1.6565 magn: 0.0005 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 14 charge: 1.6515 magn: 0.0067 constr: 0.0000 atom: 15 charge: 1.6523 magn: 0.0091 constr: 0.0000 atom: 16 charge: 1.6603 magn: -0.0036 constr: 0.0000 atom: 17 charge: 1.6563 magn: 0.0007 constr: 0.0000 atom: 18 charge: 1.6582 magn: 0.0004 constr: 0.0000 atom: 19 charge: 5.2516 magn: 0.0090 constr: 0.0000 total cpu time spent up to now is 235691.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0295 -25.1365 -22.4377 -22.4358 -22.4291 -22.3250 -22.3226 -22.1040 -17.7313 -17.6872 -17.6362 -17.6327 -15.2699 -15.2695 -14.6554 -14.4429 -14.4422 -14.3799 -14.3367 -14.3350 -12.0878 -10.9783 -10.6454 -10.6424 -10.3365 -10.2966 -10.2961 -10.2244 -8.8575 -8.8545 -8.4620 -8.3201 -8.3195 -7.8679 -7.8678 -7.1795 -7.1791 -6.2412 -1.8046 -1.7180 -1.7168 -0.3094 1.2814 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0203 -25.1428 -23.0713 -22.7716 -22.6225 -22.0562 -21.9581 -21.6280 -18.4052 -18.3053 -17.2837 -17.2688 -15.6425 -15.0792 -15.0299 -15.0056 -15.0005 -13.9094 -13.8167 -13.2727 -12.1094 -11.1192 -10.8024 -10.7282 -10.6354 -10.3728 -10.3051 -10.0658 -9.2361 -9.0579 -8.8026 -8.5556 -8.1960 -7.8718 -7.7659 -7.3399 -7.2777 -6.2284 -4.2532 -1.9639 -1.2075 -0.2010 1.3357 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9884 -25.0170 -23.6245 -22.9861 -22.8336 -21.5965 -21.4983 -20.8713 -19.1028 -18.9972 -17.0000 -16.9647 -16.7330 -15.5770 -15.5245 -14.3692 -14.3661 -13.3441 -13.2196 -12.2592 -11.8179 -11.3888 -11.1847 -10.9271 -10.9255 -10.4900 -10.4861 -9.8126 -9.7528 -9.1379 -8.8830 -8.5317 -8.2893 -7.7494 -7.5687 -7.4125 -7.2065 -6.0428 -4.9632 -2.3261 -0.5345 0.1307 1.3201 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0987 -24.8502 -24.1416 -23.1418 -23.0328 -21.0885 -21.0255 -20.1311 -19.8251 -19.7712 -17.7660 -16.7699 -16.7105 -16.0642 -16.0023 -13.6057 -13.5591 -12.9453 -12.7370 -12.1345 -11.8833 -11.8648 -11.2642 -11.0769 -10.9541 -10.7674 -10.6804 -10.2927 -9.7651 -9.1516 -9.0565 -8.7018 -8.5603 -8.2143 -7.8106 -7.0340 -6.7862 -6.1060 -5.7423 -4.4301 0.0429 0.1237 0.6486 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0977 -24.6193 -24.4582 -23.1857 -23.0747 -20.5161 -20.4766 -20.4572 -20.3815 -19.6320 -18.3235 -16.5081 -16.4258 -16.3869 -16.3498 -12.9810 -12.7467 -12.7263 -12.6629 -12.5923 -12.4932 -11.8507 -11.3243 -11.1162 -10.9180 -10.8955 -10.4959 -9.9645 -9.7679 -9.7368 -8.9251 -8.6825 -8.5673 -8.4132 -7.9553 -6.4564 -6.4076 -6.3938 -6.2246 -4.5270 -0.0344 0.6209 0.6942 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0024 -25.0587 -23.3823 -23.2440 -22.3095 -22.2163 -21.3108 -21.1776 -19.0794 -18.5360 -17.5006 -16.6887 -16.2006 -16.1394 -14.7069 -14.4987 -14.4374 -14.3459 -12.8270 -12.6231 -11.9649 -11.2737 -11.0020 -10.8944 -10.8340 -10.7448 -10.1259 -9.9536 -9.5674 -9.2216 -8.7999 -8.6163 -8.0772 -7.8067 -7.6207 -7.4267 -7.2728 -6.0925 -4.7772 -2.2157 -0.7567 0.0724 1.5751 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0919 -24.9342 -23.8920 -23.5145 -22.4869 -21.8015 -20.8141 -20.4855 -19.8712 -19.0782 -17.5524 -17.2640 -16.6763 -16.2289 -14.9545 -14.1180 -13.8633 -13.6903 -12.4491 -11.9598 -11.7173 -11.4843 -11.4275 -11.3205 -11.1381 -10.9698 -10.3037 -10.0568 -9.7603 -9.3762 -8.9645 -8.7574 -8.2680 -8.0562 -7.7516 -7.5380 -6.8191 -6.1316 -5.4696 -4.2909 -0.3729 0.2860 0.6816 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0942 -24.6871 -24.3075 -23.6035 -22.5732 -21.2266 -20.5779 -20.2667 -19.7695 -19.6601 -18.1272 -17.3679 -17.0590 -15.8191 -15.3970 -13.4666 -13.3130 -12.8965 -12.5205 -12.2436 -12.0198 -11.6859 -11.5180 -11.2362 -11.1389 -10.6054 -10.3617 -10.2383 -9.7156 -9.4814 -9.2058 -8.7136 -8.3954 -8.3057 -7.9613 -7.0201 -6.4191 -6.2750 -5.9034 -4.4651 -0.0880 0.1326 0.6143 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0910 -24.7248 -24.0793 -23.9236 -21.9850 -21.8883 -20.6191 -20.0601 -19.9733 -19.1732 -17.9303 -17.6844 -17.6216 -15.5192 -14.4584 -14.3128 -13.6236 -12.9466 -12.3266 -12.0998 -11.9588 -11.5953 -11.5697 -11.1537 -10.9850 -10.9583 -10.5570 -9.8195 -9.6253 -9.5826 -9.2947 -8.8722 -8.3320 -8.0624 -7.8307 -7.5227 -6.4225 -6.2647 -5.7231 -4.3920 -0.2980 0.0884 0.5308 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0879 -24.4917 -24.3501 -24.0160 -21.9860 -21.3486 -21.2690 -19.5701 -19.5588 -19.4558 -18.2320 -17.9492 -17.8753 -14.9871 -14.8607 -14.1122 -12.9565 -12.9008 -12.4274 -12.3050 -12.1663 -11.8926 -11.6052 -11.1155 -10.8415 -10.7247 -10.1755 -10.0136 -9.7750 -9.5819 -9.3792 -8.9808 -8.4239 -8.1633 -7.7814 -7.2264 -6.8193 -5.9587 -5.8353 -4.4254 -0.2206 -0.2059 0.4808 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0202 -25.1428 -23.0713 -22.7700 -22.6245 -22.0545 -21.9592 -21.6282 -18.4036 -18.3069 -17.2845 -17.2680 -15.6429 -15.0784 -15.0306 -15.0057 -15.0001 -13.9086 -13.8171 -13.2731 -12.1093 -11.1199 -10.8007 -10.7294 -10.6349 -10.3736 -10.3047 -10.0656 -9.2368 -9.0561 -8.8033 -8.5547 -8.1983 -7.8717 -7.7646 -7.3399 -7.2779 -6.2284 -4.2529 -1.9647 -1.2070 -0.2012 1.3357 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9883 -25.0170 -23.6244 -22.9845 -22.8354 -21.5948 -21.4997 -20.8714 -19.1012 -18.9989 -17.0001 -16.9645 -16.7333 -15.5764 -15.5249 -14.3698 -14.3657 -13.3430 -13.2200 -12.2603 -11.8177 -11.3902 -11.1837 -10.9262 -10.9253 -10.4912 -10.4857 -9.8116 -9.7529 -9.1369 -8.8842 -8.5308 -8.2911 -7.7491 -7.5691 -7.4120 -7.2062 -6.0426 -4.9628 -2.3271 -0.5340 0.1303 1.3206 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0987 -24.8503 -24.1415 -23.1402 -23.0346 -21.0867 -21.0270 -20.1311 -19.8234 -19.7730 -17.7663 -16.7697 -16.7105 -16.0636 -16.0027 -13.6068 -13.5584 -12.9437 -12.7374 -12.1352 -11.8824 -11.8668 -11.2644 -11.0764 -10.9539 -10.7665 -10.6819 -10.2924 -9.7634 -9.1528 -9.0559 -8.7032 -8.5598 -8.2145 -7.8108 -7.0336 -6.7861 -6.1057 -5.7419 -4.4310 0.0434 0.1230 0.6493 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0977 -24.6197 -24.4578 -23.1841 -23.0765 -20.5132 -20.4780 -20.4568 -20.3833 -19.6320 -18.3238 -16.5080 -16.4254 -16.3862 -16.3506 -12.9818 -12.7458 -12.7274 -12.6619 -12.5906 -12.4936 -11.8520 -11.3251 -11.1163 -10.9167 -10.8970 -10.4952 -9.9656 -9.7660 -9.7365 -8.9242 -8.6847 -8.5674 -8.4132 -7.9553 -6.4553 -6.4080 -6.3941 -6.2239 -4.5280 -0.0347 0.6220 0.6945 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0023 -25.0587 -23.3819 -23.2442 -22.3103 -22.2156 -21.3104 -21.1780 -19.0791 -18.5365 -17.5002 -16.6890 -16.2016 -16.1387 -14.7066 -14.4994 -14.4373 -14.3450 -12.8277 -12.6231 -11.9647 -11.2751 -11.0013 -10.8937 -10.8332 -10.7456 -10.1253 -9.9540 -9.5674 -9.2221 -8.7978 -8.6176 -8.0782 -7.8065 -7.6203 -7.4275 -7.2719 -6.0925 -4.7769 -2.2163 -0.7566 0.0724 1.5751 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9710 -24.8911 -23.8468 -23.4652 -22.4373 -21.7601 -20.7776 -20.4408 -19.8252 -19.0141 -17.5160 -17.2241 -16.6381 -16.1886 -14.9182 -14.0989 -13.8263 -13.6682 -12.3363 -11.8830 -11.6699 -11.4567 -11.3805 -11.2828 -11.1162 -10.8679 -10.2209 -9.9789 -9.6947 -9.2675 -8.9249 -8.6901 -8.1316 -7.9834 -7.7152 -7.4106 -6.7341 -5.9961 -5.3791 -2.4798 -0.2868 0.4004 0.8261 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0311 -24.9126 -23.8690 -23.4897 -22.4624 -21.7804 -20.7956 -20.4632 -19.8479 -19.0460 -17.5340 -17.2443 -16.6570 -16.2088 -14.9362 -14.1085 -13.8442 -13.6792 -12.3892 -11.9228 -11.6947 -11.4702 -11.4022 -11.3016 -11.1268 -10.9201 -10.2582 -10.0193 -9.7254 -9.3208 -8.9449 -8.7220 -8.1948 -8.0266 -7.7327 -7.4742 -6.7755 -6.0626 -5.4233 -3.3831 -0.3309 0.3430 0.7541 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0942 -24.6871 -24.3074 -23.6035 -22.5732 -21.2267 -20.5779 -20.2667 -19.7692 -19.6605 -18.1272 -17.3676 -17.0592 -15.8194 -15.3967 -13.4661 -13.3127 -12.8971 -12.5214 -12.2429 -12.0196 -11.6865 -11.5180 -11.2357 -11.1388 -10.6052 -10.3622 -10.2379 -9.7155 -9.4818 -9.2060 -8.7126 -8.3960 -8.3056 -7.9615 -7.0208 -6.4185 -6.2743 -5.9040 -4.4651 -0.0882 0.1323 0.6147 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0942 -24.6872 -24.3073 -23.6034 -22.5735 -21.2264 -20.5780 -20.2666 -19.7692 -19.6606 -18.1275 -17.3676 -17.0590 -15.8192 -15.3969 -13.4662 -13.3124 -12.8968 -12.5213 -12.2432 -12.0199 -11.6855 -11.5188 -11.2358 -11.1394 -10.6048 -10.3619 -10.2386 -9.7142 -9.4819 -9.2059 -8.7130 -8.3949 -8.3077 -7.9613 -7.0202 -6.4187 -6.2742 -5.9035 -4.4659 -0.0884 0.1326 0.6154 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0910 -24.7249 -24.0789 -23.9240 -21.9858 -21.8876 -20.6191 -20.0599 -19.9733 -19.1735 -17.9298 -17.6854 -17.6209 -15.5194 -14.4587 -14.3118 -13.6231 -12.9471 -12.3280 -12.1000 -11.9584 -11.5956 -11.5687 -11.1535 -10.9845 -10.9593 -10.5567 -9.8191 -9.6255 -9.5829 -9.2958 -8.8706 -8.3316 -8.0636 -7.8307 -7.5230 -6.4220 -6.2639 -5.7235 -4.3924 -0.2984 0.0883 0.5315 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0879 -24.4921 -24.3496 -24.0161 -21.9862 -21.3476 -21.2698 -19.5692 -19.5592 -19.4563 -18.2323 -17.9490 -17.8752 -14.9867 -14.8614 -14.1116 -12.9569 -12.9001 -12.4288 -12.3045 -12.1667 -11.8926 -11.6041 -11.1160 -10.8417 -10.7246 -10.1759 -10.0131 -9.7750 -9.5825 -9.3785 -8.9805 -8.4236 -8.1641 -7.7819 -7.2259 -6.8191 -5.9581 -5.8357 -4.4258 -0.2207 -0.2059 0.4812 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0116 -25.1277 -22.4292 -22.4262 -22.4258 -22.3145 -22.3105 -22.0956 -17.7347 -17.6849 -17.6191 -17.6130 -15.2680 -15.2675 -14.6492 -14.4363 -14.4347 -14.3754 -14.3296 -14.3281 -12.0649 -10.9577 -10.6394 -10.6357 -10.3333 -10.2949 -10.2942 -10.2208 -8.8468 -8.8425 -8.4541 -8.2949 -8.2914 -7.8448 -7.8416 -7.1756 -7.1754 -6.2175 -1.8000 -1.6596 -1.6502 -0.3032 1.2843 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9999 -25.0859 -23.0028 -22.6771 -22.5882 -21.9832 -21.9302 -21.5854 -18.2787 -18.2676 -17.2518 -17.2130 -15.5886 -15.0470 -15.0040 -14.9876 -14.9491 -13.8816 -13.7776 -13.2450 -12.0068 -11.0379 -10.7651 -10.6958 -10.6062 -10.3534 -10.2718 -10.0385 -9.0344 -8.8827 -8.7561 -8.3393 -8.0585 -7.6721 -7.6544 -7.3132 -7.2515 -6.1236 -2.4434 -1.8505 -1.0317 -0.1166 1.3412 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9702 -25.0083 -23.6160 -22.9762 -22.8255 -21.5866 -21.4912 -20.8623 -19.0930 -18.9902 -16.9926 -16.9560 -16.7264 -15.5710 -15.5172 -14.3660 -14.3626 -13.3371 -13.2130 -12.2462 -11.8024 -11.3778 -11.1806 -10.9232 -10.9145 -10.4843 -10.4818 -9.8054 -9.7333 -9.1195 -8.8735 -8.5198 -8.2694 -7.7439 -7.5557 -7.3939 -7.1874 -6.0213 -4.9336 -2.2661 -0.4994 0.1499 1.3447 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0831 -24.8415 -24.1325 -23.1319 -23.0243 -21.0786 -21.0179 -20.1221 -19.8152 -19.7629 -17.7593 -16.7631 -16.7025 -16.0580 -15.9948 -13.6014 -13.5553 -12.9370 -12.7304 -12.1226 -11.8795 -11.8532 -11.2494 -11.0728 -10.9455 -10.7634 -10.6743 -10.2725 -9.7503 -9.1453 -9.0418 -8.6762 -8.5529 -8.2063 -7.8058 -7.0047 -6.7652 -6.0850 -5.7112 -4.3665 0.0756 0.1453 0.6711 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0821 -24.6114 -24.4482 -23.1757 -23.0663 -20.5063 -20.4702 -20.4473 -20.3725 -19.6217 -18.3176 -16.5011 -16.4191 -16.3809 -16.3411 -12.9712 -12.7426 -12.7219 -12.6591 -12.5884 -12.4866 -11.8346 -11.3078 -11.1121 -10.9143 -10.8866 -10.4755 -9.9588 -9.7506 -9.7316 -8.9097 -8.6557 -8.5640 -8.4052 -7.9498 -6.4222 -6.3890 -6.3674 -6.2027 -4.4625 -0.0124 0.6532 0.7178 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9840 -25.0500 -23.3749 -23.2337 -22.3009 -22.2075 -21.3035 -21.1676 -19.0708 -18.5278 -17.4929 -16.6798 -16.1935 -16.1331 -14.7043 -14.4921 -14.4340 -14.3395 -12.8176 -12.6173 -11.9440 -11.2595 -10.9969 -10.8917 -10.8296 -10.7352 -10.1191 -9.9499 -9.5504 -9.2005 -8.7902 -8.6038 -8.0571 -7.7843 -7.6135 -7.4216 -7.2523 -6.0697 -4.7483 -2.1537 -0.7240 0.0914 1.6002 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9497 -24.8826 -23.8390 -23.4554 -22.4286 -21.7514 -20.7698 -20.4314 -19.8167 -19.0058 -17.5092 -17.2174 -16.6313 -16.1801 -14.9118 -14.0962 -13.8196 -13.6641 -12.3208 -11.8699 -11.6625 -11.4535 -11.3702 -11.2769 -11.1134 -10.8533 -10.2103 -9.9681 -9.6845 -9.2475 -8.9180 -8.6809 -8.1158 -7.9707 -7.7091 -7.3855 -6.7155 -5.9775 -5.3510 -2.4078 -0.2558 0.4229 0.8510 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0786 -24.6786 -24.2983 -23.5939 -22.5642 -21.2178 -20.5692 -20.2581 -19.7605 -19.6500 -18.1208 -17.3612 -17.0521 -15.8115 -15.3899 -13.4590 -13.3095 -12.8917 -12.5140 -12.2340 -12.0127 -11.6794 -11.5094 -11.2302 -11.1222 -10.5895 -10.3513 -10.2325 -9.6981 -9.4758 -9.1908 -8.7082 -8.3842 -8.2858 -7.9552 -6.9925 -6.3951 -6.2508 -5.8779 -4.3994 -0.0645 0.1585 0.6425 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0753 -24.7162 -24.0714 -23.9130 -21.9762 -21.8793 -20.6104 -20.0523 -19.9629 -19.1631 -17.9240 -17.6775 -17.6155 -15.5110 -14.4512 -14.3058 -13.6206 -12.9418 -12.3135 -12.0953 -11.9508 -11.5898 -11.5650 -11.1401 -10.9747 -10.9494 -10.5377 -9.8110 -9.6200 -9.5587 -9.2900 -8.8665 -8.3238 -8.0523 -7.8109 -7.4950 -6.3983 -6.2405 -5.6970 -4.3247 -0.2735 0.1114 0.5580 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0721 -24.4840 -24.3406 -24.0058 -21.9771 -21.3401 -21.2598 -19.5624 -19.5497 -19.4436 -18.2257 -17.9430 -17.8694 -14.9795 -14.8532 -14.1048 -12.9525 -12.8971 -12.4182 -12.3005 -12.1622 -11.8815 -11.6002 -11.0965 -10.8270 -10.7105 -10.1689 -10.0041 -9.7663 -9.5639 -9.3727 -8.9777 -8.4152 -8.1557 -7.7572 -7.2009 -6.7918 -5.9354 -5.8104 -4.3579 -0.2000 -0.1776 0.5052 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9999 -25.0859 -23.0027 -22.6746 -22.5915 -21.9804 -21.9321 -21.5856 -18.2810 -18.2653 -17.2535 -17.2114 -15.5892 -15.0465 -15.0042 -14.9878 -14.9486 -13.8811 -13.7777 -13.2456 -12.0067 -11.0390 -10.7632 -10.6969 -10.6056 -10.3545 -10.2712 -10.0382 -9.0360 -8.8795 -8.7577 -8.3372 -8.0636 -7.6692 -7.6544 -7.3134 -7.2516 -6.1236 -2.4402 -1.8566 -1.0277 -0.1175 1.3412 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9700 -25.0083 -23.6158 -22.9736 -22.8286 -21.5839 -21.4935 -20.8623 -19.0904 -18.9930 -16.9932 -16.9550 -16.7269 -15.5708 -15.5171 -14.3667 -14.3621 -13.3362 -13.2130 -12.2473 -11.8022 -11.3796 -11.1794 -10.9222 -10.9143 -10.4854 -10.4814 -9.8039 -9.7332 -9.1167 -8.8757 -8.5182 -8.2748 -7.7438 -7.5551 -7.3916 -7.1882 -6.0215 -4.9303 -2.2708 -0.4955 0.1479 1.3439 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0830 -24.8416 -24.1323 -23.1293 -23.0274 -21.0758 -21.0204 -20.1220 -19.8125 -19.7656 -17.7598 -16.7635 -16.7020 -16.0578 -15.9946 -13.6028 -13.5543 -12.9353 -12.7303 -12.1234 -11.8783 -11.8556 -11.2502 -11.0722 -10.9453 -10.7624 -10.6759 -10.2719 -9.7472 -9.1467 -9.0401 -8.6819 -8.5521 -8.2069 -7.8058 -7.0014 -6.7664 -6.0856 -5.7077 -4.3699 0.0793 0.1431 0.6696 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0820 -24.6121 -24.4475 -23.1731 -23.0693 -20.5019 -20.4723 -20.4462 -20.3756 -19.6214 -18.3182 -16.5015 -16.4183 -16.3807 -16.3413 -12.9722 -12.7415 -12.7234 -12.6579 -12.5865 -12.4864 -11.8361 -11.3092 -11.1121 -10.9127 -10.8884 -10.4742 -9.9600 -9.7472 -9.7314 -8.9076 -8.6624 -8.5641 -8.4054 -7.9497 -6.4174 -6.3898 -6.3652 -6.2047 -4.4649 -0.0142 0.6564 0.7154 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9839 -25.0500 -23.3742 -23.2341 -22.3021 -22.2065 -21.3029 -21.1682 -19.0702 -18.5287 -17.4922 -16.6802 -16.1949 -16.1321 -14.7039 -14.4926 -14.4338 -14.3386 -12.8184 -12.6172 -11.9436 -11.2614 -10.9960 -10.8908 -10.8287 -10.7360 -10.1180 -9.9504 -9.5495 -9.2015 -8.7881 -8.6047 -8.0588 -7.7854 -7.6133 -7.4223 -7.2503 -6.0699 -4.7448 -2.1592 -0.7199 0.0897 1.6007 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9496 -24.8827 -23.8387 -23.4556 -22.4287 -21.7515 -20.7695 -20.4316 -19.8163 -19.0064 -17.5085 -17.2175 -16.6315 -16.1807 -14.9114 -14.0955 -13.8193 -13.6645 -12.3215 -11.8698 -11.6636 -11.4516 -11.3709 -11.2777 -11.1123 -10.8534 -10.2089 -9.9679 -9.6854 -9.2485 -8.9169 -8.6805 -8.1163 -7.9703 -7.7090 -7.3881 -6.7136 -5.9783 -5.3479 -2.4111 -0.2530 0.4225 0.8503 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9495 -24.8827 -23.8386 -23.4554 -22.4293 -21.7510 -20.7697 -20.4315 -19.8162 -19.0065 -17.5086 -17.2179 -16.6312 -16.1805 -14.9115 -14.0958 -13.8190 -13.6643 -12.3207 -11.8701 -11.6655 -11.4524 -11.3689 -11.2775 -11.1125 -10.8536 -10.2091 -9.9681 -9.6836 -9.2478 -8.9176 -8.6809 -8.1170 -7.9727 -7.7092 -7.3853 -6.7140 -5.9785 -5.3466 -2.4127 -0.2521 0.4219 0.8501 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0785 -24.6786 -24.2982 -23.5940 -22.5642 -21.2179 -20.5691 -20.2578 -19.7601 -19.6507 -18.1208 -17.3607 -17.0525 -15.8120 -15.3894 -13.4584 -13.3091 -12.8925 -12.5152 -12.2331 -12.0126 -11.6801 -11.5094 -11.2297 -11.1220 -10.5892 -10.3516 -10.2323 -9.6981 -9.4762 -9.1911 -8.7072 -8.3846 -8.2858 -7.9553 -6.9945 -6.3931 -6.2512 -5.8767 -4.4006 -0.0637 0.1593 0.6414 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0785 -24.6789 -24.2978 -23.5939 -22.5647 -21.2174 -20.5692 -20.2578 -19.7600 -19.6507 -18.1214 -17.3609 -17.0520 -15.8117 -15.3897 -13.4585 -13.3088 -12.8921 -12.5150 -12.2333 -12.0128 -11.6791 -11.5103 -11.2297 -11.1234 -10.5884 -10.3512 -10.2330 -9.6957 -9.4764 -9.1913 -8.7079 -8.3841 -8.2898 -7.9551 -6.9918 -6.3933 -6.2508 -5.8758 -4.4025 -0.0648 0.1598 0.6433 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0752 -24.7163 -24.0707 -23.9135 -21.9774 -21.8782 -20.6104 -20.0519 -19.9629 -19.1638 -17.9233 -17.6788 -17.6146 -15.5116 -14.4512 -14.3048 -13.6199 -12.9424 -12.3151 -12.0955 -11.9501 -11.5902 -11.5638 -11.1403 -10.9739 -10.9507 -10.5367 -9.8104 -9.6203 -9.5592 -9.2913 -8.8649 -8.3236 -8.0536 -7.8116 -7.4961 -6.3965 -6.2406 -5.6943 -4.3281 -0.2715 0.1114 0.5575 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0721 -24.4846 -24.3398 -24.0060 -21.9776 -21.3386 -21.2609 -19.5610 -19.5503 -19.4442 -18.2264 -17.9430 -17.8688 -14.9792 -14.8538 -14.1040 -12.9529 -12.8963 -12.4200 -12.2999 -12.1626 -11.8814 -11.5989 -11.0979 -10.8269 -10.7098 -10.1695 -10.0035 -9.7661 -9.5645 -9.3723 -8.9773 -8.4151 -8.1566 -7.7593 -7.1993 -6.7912 -5.9351 -5.8097 -4.3593 -0.1994 -0.1779 0.5057 the Fermi energy is -3.3831 ev ! total energy = -252.26244418 Ry Harris-Foulkes estimate = -268.59854325 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 1 iterations total energy = -252.26244569 Ry Harris-Foulkes estimate = -252.26244591 Ry est. exchange err (dexx) = 0.00000151 Ry - averaged Fock potential = 32.67224516 Ry + Fock energy = -16.33614782 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 238096.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.6 total cpu time spent up to now is 250240.0 secs total energy = -252.26244594 Ry Harris-Foulkes estimate = -268.59859464 Ry estimated scf accuracy < 0.00000103 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.9 total cpu time spent up to now is 257285.4 secs total energy = -252.26244618 Ry Harris-Foulkes estimate = -268.59859485 Ry estimated scf accuracy < 0.00000174 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 1.6566 magn: 0.0057 constr: 0.0000 atom: 2 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 3 charge: 1.6487 magn: 0.0100 constr: 0.0000 atom: 4 charge: 1.6581 magn: 0.0004 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.0005 constr: 0.0000 atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000 atom: 7 charge: 1.6487 magn: 0.0100 constr: 0.0000 atom: 8 charge: 1.6523 magn: 0.0091 constr: 0.0000 atom: 9 charge: 1.6471 magn: 0.0078 constr: 0.0000 atom: 10 charge: 1.6564 magn: 0.0008 constr: 0.0000 atom: 11 charge: 1.5643 magn: -0.0014 constr: 0.0000 atom: 12 charge: 1.6565 magn: 0.0005 constr: 0.0000 atom: 13 charge: 1.6538 magn: 0.0061 constr: 0.0000 atom: 14 charge: 1.6516 magn: 0.0066 constr: 0.0000 atom: 15 charge: 1.6523 magn: 0.0091 constr: 0.0000 atom: 16 charge: 1.6603 magn: -0.0035 constr: 0.0000 atom: 17 charge: 1.6564 magn: 0.0008 constr: 0.0000 atom: 18 charge: 1.6581 magn: 0.0004 constr: 0.0000 atom: 19 charge: 5.2516 magn: 0.0089 constr: 0.0000 total cpu time spent up to now is 263237.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0291 -25.1365 -22.4376 -22.4359 -22.4292 -22.3251 -22.3225 -22.1038 -17.7312 -17.6872 -17.6362 -17.6326 -15.2699 -15.2695 -14.6553 -14.4429 -14.4422 -14.3799 -14.3366 -14.3349 -12.0876 -10.9781 -10.6455 -10.6420 -10.3364 -10.2964 -10.2963 -10.2244 -8.8573 -8.8543 -8.4620 -8.3201 -8.3196 -7.8682 -7.8673 -7.1793 -7.1791 -6.2411 -1.8047 -1.7177 -1.7168 -0.3094 1.2814 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -31.0199 -25.1428 -23.0714 -22.7715 -22.6223 -22.0562 -21.9582 -21.6279 -18.4052 -18.3053 -17.2837 -17.2687 -15.6425 -15.0791 -15.0298 -15.0055 -15.0005 -13.9093 -13.8166 -13.2727 -12.1092 -11.1190 -10.8023 -10.7281 -10.6354 -10.3729 -10.3052 -10.0657 -9.2362 -9.0578 -8.8025 -8.5553 -8.1960 -7.8719 -7.7661 -7.3398 -7.2776 -6.2281 -4.2533 -1.9636 -1.2074 -0.2010 1.3357 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9880 -25.0170 -23.6245 -22.9860 -22.8335 -21.5965 -21.4983 -20.8712 -19.1028 -18.9972 -17.0000 -16.9647 -16.7329 -15.5770 -15.5245 -14.3692 -14.3660 -13.3441 -13.2196 -12.2592 -11.8178 -11.3886 -11.1846 -10.9272 -10.9254 -10.4899 -10.4861 -9.8126 -9.7530 -9.1378 -8.8828 -8.5315 -8.2892 -7.7492 -7.5687 -7.4124 -7.2067 -6.0426 -4.9632 -2.3259 -0.5345 0.1308 1.3200 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0984 -24.8502 -24.1417 -23.1418 -23.0326 -21.0885 -21.0255 -20.1311 -19.8251 -19.7711 -17.7660 -16.7699 -16.7104 -16.0641 -16.0023 -13.6056 -13.5591 -12.9453 -12.7370 -12.1344 -11.8833 -11.8646 -11.2641 -11.0769 -10.9539 -10.7674 -10.6805 -10.2929 -9.7650 -9.1515 -9.0564 -8.7016 -8.5601 -8.2140 -7.8105 -7.0340 -6.7864 -6.1059 -5.7423 -4.4299 0.0429 0.1236 0.6487 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0974 -24.6191 -24.4584 -23.1856 -23.0746 -20.5160 -20.4766 -20.4572 -20.3815 -19.6319 -18.3235 -16.5081 -16.4258 -16.3868 -16.3497 -12.9808 -12.7464 -12.7262 -12.6630 -12.5925 -12.4931 -11.8506 -11.3242 -11.1162 -10.9180 -10.8954 -10.4961 -9.9647 -9.7678 -9.7366 -8.9251 -8.6823 -8.5671 -8.4129 -7.9552 -6.4564 -6.4078 -6.3938 -6.2245 -4.5268 -0.0345 0.6209 0.6942 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0020 -25.0587 -23.3827 -23.2435 -22.3095 -22.2161 -21.3112 -21.1772 -19.0794 -18.5360 -17.5005 -16.6887 -16.2005 -16.1395 -14.7068 -14.4986 -14.4374 -14.3459 -12.8269 -12.6232 -11.9647 -11.2734 -11.0019 -10.8944 -10.8342 -10.7447 -10.1258 -9.9536 -9.5677 -9.2214 -8.7997 -8.6160 -8.0772 -7.8063 -7.6205 -7.4267 -7.2733 -6.0924 -4.7771 -2.2154 -0.7566 0.0724 1.5748 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -31.0928 -24.9341 -23.8922 -23.5143 -22.4869 -21.8014 -20.8142 -20.4854 -19.8712 -19.0782 -17.5523 -17.2640 -16.6762 -16.2289 -14.9545 -14.1179 -13.8633 -13.6901 -12.4496 -11.9601 -11.7170 -11.4844 -11.4274 -11.3206 -11.1381 -10.9698 -10.3039 -10.0569 -9.7604 -9.3761 -8.9645 -8.7575 -8.2682 -8.0564 -7.7516 -7.5375 -6.8193 -6.1317 -5.4693 -4.2956 -0.3722 0.2860 0.6817 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0939 -24.6870 -24.3076 -23.6033 -22.5731 -21.2266 -20.5780 -20.2668 -19.7694 -19.6601 -18.1272 -17.3678 -17.0590 -15.8191 -15.3969 -13.4666 -13.3128 -12.8963 -12.5204 -12.2436 -12.0197 -11.6859 -11.5179 -11.2361 -11.1388 -10.6055 -10.3615 -10.2386 -9.7155 -9.4813 -9.2057 -8.7134 -8.3952 -8.3056 -7.9612 -7.0199 -6.4197 -6.2750 -5.9031 -4.4648 -0.0879 0.1324 0.6142 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0907 -24.7247 -24.0798 -23.9231 -21.9850 -21.8882 -20.6192 -20.0605 -19.9729 -19.1732 -17.9302 -17.6843 -17.6217 -15.5191 -14.4583 -14.3128 -13.6235 -12.9465 -12.3264 -12.0998 -11.9589 -11.5951 -11.5698 -11.1535 -10.9849 -10.9581 -10.5574 -9.8196 -9.6254 -9.5824 -9.2945 -8.8719 -8.3317 -8.0624 -7.8307 -7.5222 -6.4230 -6.2647 -5.7228 -4.3918 -0.2978 0.0880 0.5308 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0876 -24.4915 -24.3504 -24.0158 -21.9859 -21.3485 -21.2690 -19.5702 -19.5588 -19.4557 -18.2319 -17.9491 -17.8753 -14.9872 -14.8606 -14.1122 -12.9563 -12.9009 -12.4272 -12.3051 -12.1663 -11.8925 -11.6052 -11.1154 -10.8414 -10.7248 -10.1755 -10.0135 -9.7751 -9.5819 -9.3791 -8.9806 -8.4236 -8.1631 -7.7813 -7.2263 -6.8194 -5.9588 -5.8352 -4.4253 -0.2206 -0.2058 0.4808 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -31.0198 -25.1428 -23.0711 -22.7700 -22.6248 -22.0545 -21.9589 -21.6282 -18.4036 -18.3068 -17.2844 -17.2680 -15.6429 -15.0785 -15.0308 -15.0056 -14.9998 -13.9086 -13.8171 -13.2731 -12.1091 -11.1199 -10.8005 -10.7293 -10.6348 -10.3736 -10.3046 -10.0657 -9.2366 -9.0561 -8.8032 -8.5549 -8.1985 -7.8715 -7.7646 -7.3399 -7.2777 -6.2281 -4.2530 -1.9642 -1.2070 -0.2011 1.3357 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9879 -25.0170 -23.6242 -22.9845 -22.8356 -21.5948 -21.4995 -20.8713 -19.1011 -18.9989 -17.0000 -16.9645 -16.7333 -15.5764 -15.5249 -14.3698 -14.3656 -13.3430 -13.2200 -12.2600 -11.8176 -11.3902 -11.1837 -10.9259 -10.9253 -10.4911 -10.4856 -9.8116 -9.7526 -9.1369 -8.8840 -8.5309 -8.2914 -7.7490 -7.5690 -7.4119 -7.2061 -6.0425 -4.9629 -2.3267 -0.5340 0.1304 1.3206 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0984 -24.8504 -24.1413 -23.1402 -23.0347 -21.0867 -21.0269 -20.1311 -19.8234 -19.7729 -17.7662 -16.7696 -16.7105 -16.0636 -16.0027 -13.6068 -13.5583 -12.9436 -12.7374 -12.1348 -11.8824 -11.8668 -11.2646 -11.0762 -10.9539 -10.7665 -10.6818 -10.2919 -9.7633 -9.1526 -9.0560 -8.7035 -8.5599 -8.2144 -7.8105 -7.0336 -6.7859 -6.1056 -5.7419 -4.4309 0.0434 0.1232 0.6494 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0974 -24.6201 -24.4572 -23.1840 -23.0766 -20.5132 -20.4779 -20.4567 -20.3832 -19.6320 -18.3238 -16.5077 -16.4256 -16.3864 -16.3505 -12.9821 -12.7460 -12.7273 -12.6615 -12.5902 -12.4938 -11.8518 -11.3254 -11.1161 -10.9166 -10.8971 -10.4946 -9.9651 -9.7660 -9.7368 -8.9241 -8.6851 -8.5679 -8.4130 -7.9548 -6.4554 -6.4077 -6.3940 -6.2238 -4.5278 -0.0344 0.6219 0.6945 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -31.0019 -25.0587 -23.3817 -23.2443 -22.3102 -22.2156 -21.3102 -21.1781 -19.0791 -18.5365 -17.5002 -16.6889 -16.2016 -16.1386 -14.7066 -14.4994 -14.4372 -14.3450 -12.8276 -12.6230 -11.9645 -11.2751 -11.0012 -10.8936 -10.8330 -10.7455 -10.1253 -9.9539 -9.5673 -9.2222 -8.7977 -8.6176 -8.0781 -7.8067 -7.6203 -7.4273 -7.2717 -6.0923 -4.7769 -2.2160 -0.7566 0.0724 1.5752 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9687 -24.8912 -23.8469 -23.4651 -22.4372 -21.7602 -20.7776 -20.4407 -19.8252 -19.0142 -17.5160 -17.2241 -16.6381 -16.1886 -14.9182 -14.0989 -13.8262 -13.6682 -12.3353 -11.8825 -11.6699 -11.4565 -11.3805 -11.2829 -11.1163 -10.8674 -10.2209 -9.9792 -9.6946 -9.2675 -8.9247 -8.6896 -8.1312 -7.9828 -7.7149 -7.4115 -6.7348 -5.9962 -5.3797 -2.4741 -0.2868 0.4002 0.8258 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -31.0310 -24.9126 -23.8688 -23.4898 -22.4624 -21.7803 -20.7955 -20.4632 -19.8478 -19.0460 -17.5340 -17.2443 -16.6569 -16.2087 -14.9362 -14.1084 -13.8442 -13.6791 -12.3892 -11.9226 -11.6949 -11.4702 -11.4022 -11.3015 -11.1266 -10.9202 -10.2580 -10.0192 -9.7253 -9.3210 -8.9447 -8.7222 -8.1950 -8.0265 -7.7325 -7.4742 -6.7753 -6.0625 -5.4233 -3.3836 -0.3308 0.3432 0.7542 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0939 -24.6871 -24.3075 -23.6034 -22.5731 -21.2267 -20.5779 -20.2666 -19.7692 -19.6604 -18.1272 -17.3676 -17.0592 -15.8194 -15.3966 -13.4658 -13.3129 -12.8971 -12.5212 -12.2428 -12.0197 -11.6864 -11.5178 -11.2357 -11.1387 -10.6054 -10.3623 -10.2377 -9.7154 -9.4818 -9.2059 -8.7125 -8.3958 -8.3054 -7.9613 -7.0211 -6.4183 -6.2742 -5.9041 -4.4650 -0.0884 0.1326 0.6148 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0938 -24.6874 -24.3070 -23.6035 -22.5735 -21.2263 -20.5779 -20.2665 -19.7691 -19.6606 -18.1274 -17.3676 -17.0589 -15.8191 -15.3969 -13.4663 -13.3123 -12.8968 -12.5213 -12.2430 -12.0198 -11.6855 -11.5189 -11.2356 -11.1396 -10.6045 -10.3618 -10.2384 -9.7141 -9.4818 -9.2059 -8.7133 -8.3949 -8.3078 -7.9609 -7.0201 -6.4185 -6.2741 -5.9035 -4.4658 -0.0883 0.1326 0.6155 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0907 -24.7249 -24.0787 -23.9241 -21.9857 -21.8876 -20.6191 -20.0597 -19.9734 -19.1735 -17.9298 -17.6854 -17.6208 -15.5194 -14.4587 -14.3118 -13.6231 -12.9471 -12.3278 -12.0999 -11.9582 -11.5957 -11.5686 -11.1535 -10.9845 -10.9592 -10.5565 -9.8189 -9.6254 -9.5830 -9.2958 -8.8706 -8.3314 -8.0634 -7.8306 -7.5232 -6.4217 -6.2638 -5.7235 -4.3923 -0.2984 0.0884 0.5316 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0876 -24.4925 -24.3490 -24.0162 -21.9862 -21.3476 -21.2696 -19.5691 -19.5592 -19.4563 -18.2323 -17.9491 -17.8750 -14.9865 -14.8615 -14.1116 -12.9571 -12.8997 -12.4289 -12.3042 -12.1667 -11.8926 -11.6039 -11.1163 -10.8417 -10.7242 -10.1756 -10.0134 -9.7747 -9.5825 -9.3783 -8.9809 -8.4234 -8.1637 -7.7819 -7.2260 -6.8189 -5.9579 -5.8357 -4.4257 -0.2207 -0.2058 0.4812 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev): -31.0113 -25.1277 -22.4290 -22.4263 -22.4259 -22.3147 -22.3103 -22.0954 -17.7346 -17.6847 -17.6192 -17.6130 -15.2680 -15.2675 -14.6491 -14.4363 -14.4346 -14.3754 -14.3295 -14.3280 -12.0648 -10.9576 -10.6395 -10.6353 -10.3332 -10.2948 -10.2944 -10.2208 -8.8467 -8.8423 -8.4542 -8.2945 -8.2916 -7.8451 -7.8410 -7.1754 -7.1753 -6.2174 -1.7996 -1.6600 -1.6501 -0.3031 1.2842 k = 0.0000 0.1443 0.0000 ( 77493 PWs) bands (ev): -30.9996 -25.0859 -23.0028 -22.6771 -22.5880 -21.9832 -21.9303 -21.5853 -18.2787 -18.2675 -17.2518 -17.2130 -15.5886 -15.0470 -15.0039 -14.9875 -14.9491 -13.8815 -13.7776 -13.2450 -12.0067 -11.0378 -10.7651 -10.6956 -10.6062 -10.3535 -10.2718 -10.0384 -9.0344 -8.8826 -8.7560 -8.3391 -8.0583 -7.6722 -7.6543 -7.3131 -7.2514 -6.1236 -2.4433 -1.8505 -1.0316 -0.1165 1.3412 k = 0.0000 0.2887 0.0000 ( 77501 PWs) bands (ev): -30.9699 -25.0083 -23.6161 -22.9762 -22.8253 -21.5866 -21.4912 -20.8622 -19.0930 -18.9902 -16.9925 -16.9559 -16.7263 -15.5710 -15.5171 -14.3660 -14.3626 -13.3371 -13.2129 -12.2461 -11.8023 -11.3776 -11.1806 -10.9233 -10.9144 -10.4842 -10.4818 -9.8053 -9.7335 -9.1195 -8.8733 -8.5195 -8.2692 -7.7438 -7.5557 -7.3938 -7.1874 -6.0213 -4.9335 -2.2661 -0.4993 0.1500 1.3447 k = 0.0000 0.4330 0.0000 ( 77554 PWs) bands (ev): -31.0828 -24.8414 -24.1326 -23.1319 -23.0242 -21.0786 -21.0179 -20.1221 -19.8152 -19.7628 -17.7593 -16.7630 -16.7025 -16.0579 -15.9947 -13.6013 -13.5553 -12.9370 -12.7304 -12.1225 -11.8795 -11.8530 -11.2493 -11.0728 -10.9454 -10.7634 -10.6743 -10.2727 -9.7502 -9.1453 -9.0418 -8.6759 -8.5527 -8.2060 -7.8057 -7.0046 -6.7653 -6.0849 -5.7112 -4.3667 0.0757 0.1453 0.6712 k = 0.0000-0.5774 0.0000 ( 77506 PWs) bands (ev): -31.0818 -24.6112 -24.4484 -23.1757 -23.0661 -20.5062 -20.4702 -20.4473 -20.3724 -19.6217 -18.3175 -16.5011 -16.4190 -16.3808 -16.3411 -12.9709 -12.7424 -12.7218 -12.6593 -12.5886 -12.4865 -11.8345 -11.3076 -11.1121 -10.9143 -10.8864 -10.4757 -9.9590 -9.7506 -9.7314 -8.9097 -8.6554 -8.5638 -8.4049 -7.9498 -6.4222 -6.3891 -6.3673 -6.2025 -4.4626 -0.0124 0.6533 0.7179 k = 0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9837 -25.0500 -23.3754 -23.2332 -22.3008 -22.2074 -21.3039 -21.1672 -19.0708 -18.5277 -17.4928 -16.6798 -16.1934 -16.1333 -14.7043 -14.4920 -14.4340 -14.3394 -12.8175 -12.6174 -11.9438 -11.2592 -10.9968 -10.8917 -10.8299 -10.7350 -10.1190 -9.9499 -9.5507 -9.2002 -8.7901 -8.6036 -8.0571 -7.7838 -7.6133 -7.4216 -7.2527 -6.0696 -4.7483 -2.1535 -0.7241 0.0915 1.5999 k = 0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9494 -24.8826 -23.8391 -23.4552 -22.4286 -21.7513 -20.7700 -20.4313 -19.8167 -19.0057 -17.5091 -17.2173 -16.6313 -16.1801 -14.9117 -14.0962 -13.8195 -13.6641 -12.3207 -11.8699 -11.6621 -11.4536 -11.3702 -11.2769 -11.1135 -10.8531 -10.2104 -9.9683 -9.6845 -9.2472 -8.9179 -8.6806 -8.1156 -7.9705 -7.7090 -7.3851 -6.7159 -5.9774 -5.3510 -2.4076 -0.2559 0.4228 0.8509 k = 0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0783 -24.6785 -24.2984 -23.5938 -22.5642 -21.2177 -20.5692 -20.2581 -19.7604 -19.6499 -18.1208 -17.3611 -17.0521 -15.8115 -15.3899 -13.4590 -13.3093 -12.8916 -12.5140 -12.2340 -12.0127 -11.6793 -11.5093 -11.2301 -11.1220 -10.5896 -10.3511 -10.2329 -9.6981 -9.4757 -9.1906 -8.7080 -8.3840 -8.2856 -7.9552 -6.9922 -6.3956 -6.2506 -5.8778 -4.3995 -0.0644 0.1584 0.6426 k = 0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0751 -24.7161 -24.0719 -23.9125 -21.9761 -21.8792 -20.6104 -20.0527 -19.9625 -19.1630 -17.9239 -17.6774 -17.6156 -15.5110 -14.4512 -14.3057 -13.6205 -12.9417 -12.3133 -12.0953 -11.9509 -11.5896 -11.5652 -11.1399 -10.9746 -10.9492 -10.5381 -9.8111 -9.6201 -9.5584 -9.2899 -8.8663 -8.3236 -8.0523 -7.8109 -7.4944 -6.3987 -6.2403 -5.6970 -4.3248 -0.2735 0.1112 0.5582 k = 0.2500 0.5774 0.0000 ( 77574 PWs) bands (ev): -31.0719 -24.4838 -24.3409 -24.0056 -21.9771 -21.3401 -21.2598 -19.5625 -19.5496 -19.4435 -18.2257 -17.9429 -17.8694 -14.9795 -14.8531 -14.1047 -12.9524 -12.8972 -12.4180 -12.3006 -12.1621 -11.8814 -11.6003 -11.0963 -10.8269 -10.7106 -10.1689 -10.0040 -9.7664 -9.5638 -9.3727 -8.9775 -8.4150 -8.1556 -7.7570 -7.2008 -6.7918 -5.9354 -5.8104 -4.3581 -0.2000 -0.1776 0.5053 k =-0.1250 0.0722 0.0000 ( 77493 PWs) bands (ev): -30.9996 -25.0859 -23.0025 -22.6745 -22.5919 -21.9803 -21.9319 -21.5856 -18.2810 -18.2651 -17.2535 -17.2113 -15.5891 -15.0466 -15.0043 -14.9877 -14.9484 -13.8811 -13.7776 -13.2455 -12.0066 -11.0390 -10.7630 -10.6969 -10.6055 -10.3544 -10.2711 -10.0384 -9.0358 -8.8793 -8.7577 -8.3372 -8.0638 -7.6688 -7.6543 -7.3134 -7.2514 -6.1236 -2.4399 -1.8569 -1.0275 -0.1175 1.3412 k =-0.2500 0.1443 0.0000 ( 77501 PWs) bands (ev): -30.9697 -25.0083 -23.6157 -22.9735 -22.8288 -21.5838 -21.4934 -20.8622 -19.0903 -18.9930 -16.9932 -16.9550 -16.7269 -15.5708 -15.5170 -14.3667 -14.3620 -13.3362 -13.2129 -12.2471 -11.8021 -11.3797 -11.1794 -10.9219 -10.9143 -10.4853 -10.4813 -9.8039 -9.7329 -9.1166 -8.8756 -8.5181 -8.2752 -7.7438 -7.5548 -7.3913 -7.1880 -6.0215 -4.9300 -2.2709 -0.4953 0.1479 1.3440 k =-0.3750 0.2165 0.0000 ( 77554 PWs) bands (ev): -31.0827 -24.8416 -24.1321 -23.1292 -23.0275 -21.0757 -21.0203 -20.1219 -19.8124 -19.7657 -17.7597 -16.7635 -16.7019 -16.0579 -15.9945 -13.6029 -13.5543 -12.9353 -12.7303 -12.1231 -11.8783 -11.8557 -11.2504 -11.0720 -10.9453 -10.7623 -10.6758 -10.2714 -9.7471 -9.1466 -9.0400 -8.6824 -8.5522 -8.2069 -7.8055 -7.0011 -6.7662 -6.0856 -5.7075 -4.3702 0.0795 0.1432 0.6695 k = 0.5000-0.2887 0.0000 ( 77506 PWs) bands (ev): -31.0818 -24.6125 -24.4469 -23.1730 -23.0695 -20.5018 -20.4723 -20.4461 -20.3757 -19.6214 -18.3182 -16.5012 -16.4184 -16.3809 -16.3410 -12.9726 -12.7416 -12.7233 -12.6574 -12.5861 -12.4866 -11.8360 -11.3095 -11.1120 -10.9126 -10.8886 -10.4736 -9.9595 -9.7470 -9.7317 -8.9074 -8.6630 -8.5645 -8.4053 -7.9492 -6.4172 -6.3895 -6.3648 -6.2048 -4.4651 -0.0141 0.6565 0.7152 k =-0.1250 0.2165 0.0000 ( 77504 PWs) bands (ev): -30.9836 -25.0500 -23.3740 -23.2342 -22.3021 -22.2065 -21.3027 -21.1683 -19.0701 -18.5287 -17.4922 -16.6801 -16.1950 -16.1320 -14.7038 -14.4926 -14.4337 -14.3386 -12.8184 -12.6171 -11.9435 -11.2614 -10.9959 -10.8907 -10.8285 -10.7359 -10.1180 -9.9503 -9.5493 -9.2015 -8.7880 -8.6047 -8.0587 -7.7856 -7.6132 -7.4222 -7.2500 -6.0698 -4.7446 -2.1593 -0.7197 0.0897 1.6008 k =-0.1250 0.3608 0.0000 ( 77525 PWs) bands (ev): -30.9492 -24.8826 -23.8386 -23.4556 -22.4286 -21.7515 -20.7694 -20.4316 -19.8162 -19.0064 -17.5085 -17.2174 -16.6315 -16.1807 -14.9113 -14.0955 -13.8193 -13.6645 -12.3213 -11.8698 -11.6635 -11.4514 -11.3708 -11.2778 -11.1123 -10.8533 -10.2088 -9.9678 -9.6854 -9.2485 -8.9169 -8.6803 -8.1160 -7.9701 -7.7089 -7.3884 -6.7134 -5.9783 -5.3477 -2.4112 -0.2528 0.4225 0.8503 k =-0.2500 0.2887 0.0000 ( 77525 PWs) bands (ev): -30.9492 -24.8827 -23.8384 -23.4555 -22.4293 -21.7509 -20.7696 -20.4314 -19.8161 -19.0065 -17.5085 -17.2179 -16.6311 -16.1805 -14.9115 -14.0958 -13.8190 -13.6643 -12.3205 -11.8698 -11.6657 -11.4523 -11.3689 -11.2774 -11.1123 -10.8536 -10.2089 -9.9679 -9.6834 -9.2478 -8.9174 -8.6810 -8.1171 -7.9727 -7.7089 -7.3852 -6.7138 -5.9785 -5.3464 -2.4128 -0.2518 0.4219 0.8500 k =-0.1250 0.5052 0.0000 ( 77509 PWs) bands (ev): -31.0783 -24.6786 -24.2982 -23.5939 -22.5642 -21.2179 -20.5691 -20.2578 -19.7601 -19.6506 -18.1208 -17.3607 -17.0524 -15.8120 -15.3894 -13.4581 -13.3093 -12.8925 -12.5150 -12.2330 -12.0126 -11.6800 -11.5093 -11.2297 -11.1218 -10.5894 -10.3516 -10.2322 -9.6981 -9.4762 -9.1909 -8.7070 -8.3843 -8.2856 -7.9552 -6.9948 -6.3928 -6.2511 -5.8767 -4.4009 -0.0637 0.1595 0.6414 k =-0.3750 0.3608 0.0000 ( 77509 PWs) bands (ev): -31.0782 -24.6790 -24.2975 -23.5940 -22.5648 -21.2174 -20.5692 -20.2577 -19.7599 -19.6507 -18.1214 -17.3608 -17.0520 -15.8116 -15.3897 -13.4586 -13.3086 -12.8921 -12.5150 -12.2331 -12.0127 -11.6791 -11.5103 -11.2296 -11.1236 -10.5880 -10.3511 -10.2328 -9.6955 -9.4763 -9.1913 -8.7082 -8.3841 -8.2899 -7.9547 -6.9916 -6.3930 -6.2507 -5.8757 -4.4028 -0.0648 0.1599 0.6434 k =-0.2500 0.4330 0.0000 ( 77548 PWs) bands (ev): -31.0750 -24.7163 -24.0704 -23.9136 -21.9774 -21.8782 -20.6103 -20.0517 -19.9630 -19.1637 -17.9233 -17.6787 -17.6145 -15.5115 -14.4512 -14.3048 -13.6199 -12.9424 -12.3150 -12.0954 -11.9500 -11.5903 -11.5637 -11.1403 -10.9739 -10.9506 -10.5364 -9.8102 -9.6201 -9.5591 -9.2913 -8.8650 -8.3234 -8.0535 -7.8114 -7.4962 -6.3962 -6.2406 -5.6942 -4.3285 -0.2714 0.1116 0.5576 k =-0.3750 0.5052 0.0000 ( 77574 PWs) bands (ev): -31.0718 -24.4850 -24.3392 -24.0061 -21.9776 -21.3385 -21.2608 -19.5609 -19.5503 -19.4442 -18.2264 -17.9431 -17.8686 -14.9790 -14.8539 -14.1040 -12.9532 -12.8959 -12.4201 -12.2995 -12.1625 -11.8814 -11.5987 -11.0982 -10.8269 -10.7094 -10.1693 -10.0038 -9.7658 -9.5643 -9.3721 -8.9777 -8.4149 -8.1563 -7.7594 -7.1992 -6.7909 -5.9350 -5.8096 -4.3597 -0.1993 -0.1779 0.5059 the Fermi energy is -3.3836 ev ! total energy = -252.26244652 Ry Harris-Foulkes estimate = -268.59859435 Ry estimated scf accuracy < 2.1E-09 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.23 Bohr mag/cell convergence has been achieved in 3 iterations