Message from routine get_command_line: unexpected argument # 2 :-inp Program PWSCF v.5.1 starts on 29Oct2016 at 10:23: 4 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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) 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: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) EXX: setup a grid of 16 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.0000000 0.2886751 0.0000000 2 1 0.0000000 -0.5773502 0.0000000 3 1 0.0000000 -0.2886751 0.0000000 2 -1 0.2500000 -0.1443376 0.0000000 5 -1 0.2500000 0.1443376 0.0000000 6 1 0.2500000 -0.7216878 0.0000000 4 1 0.2500000 0.7216878 0.0000000 9 -1 0.5000000 -0.2886751 0.0000000 7 1 -0.5000000 -0.5773502 0.0000000 10 1 -0.5000000 -0.2886751 0.0000000 8 1 0.5000000 0.5773502 0.0000000 10 -1 -0.2500000 0.1443376 0.0000000 5 1 -0.2500000 -0.7216878 0.0000000 9 1 -0.2500000 0.7216878 0.0000000 4 -1 -0.2500000 -0.1443376 0.0000000 6 -1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 77 20 4633 4633 640 Max 78 78 21 4638 4638 647 Sum 4939 4939 1333 296605 296605 41123 Generating pointlists ... new r_m : 0.0588 (alat units) 1.1135 (a.u.) for type 1 new r_m : 0.0586 (alat units) 1.1097 (a.u.) for type 2 new r_m : 0.4125 (alat units) 7.8093 (a.u.) for type 3 new r_m : 0.0586 (alat units) 1.1097 (a.u.) for type 4 new r_m : 0.0592 (alat units) 1.1203 (a.u.) for type 5 bravais-lattice index = 0 lattice parameter (alat) = 18.9316 a.u. unit-cell volume = 6207.7776 (a.u.)^3 number of atoms/cell = 32 number of atomic types = 5 number of electrons = 130.00 number of Kohn-Sham states= 78 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0) EXX-fraction = 0.25 celldm(1)= 18.931619 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.056434 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 0.000000 1.154700 0.000000 ) b(3) = ( 0.000000 0.000000 0.946581 ) PseudoPot. # 1 for C read from file: /home/rita/pseudo/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 C read from file: /home/rita/pseudo/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. # 3 for B read from file: /home/rita/pseudo/B.pbe-hgh.UPF MD5 check sum: 3385d38bc98507d33570ec04ec2e9602 Pseudo is Norm-conserving, Zval = 3.0 Generated in analytical, separable form Using radial grid of 1059 points, 1 beta functions with: l(1) = 0 PseudoPot. # 4 for N read from file: /home/rita/pseudo/N.pbe-hgh.UPF MD5 check sum: 695ccefae7e0355e838e6008dc02122a Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1085 points, 1 beta functions with: l(1) = 0 PseudoPot. # 5 for C read from file: /home/rita/pseudo/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 atomic species valence mass pseudopotential C1 4.00 12.00000 C( 1.00) C2 4.00 12.00000 C( 1.00) B 3.00 10.00000 B( 1.00) N 5.00 14.00000 N( 1.00) C 4.00 12.00000 C( 1.00) Starting magnetic structure atomic species magnetization C1 0.600 C2 -0.600 B 0.000 N 0.600 C 0.000 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0002728 -0.0001575 0.0000000 ) 2 C tau( 2) = ( 0.1248994 0.0717839 0.0000000 ) 3 C1 tau( 3) = ( 0.1266291 0.2167268 0.0000000 ) 4 C2 tau( 4) = ( 0.2498352 0.2884996 0.0000000 ) 5 C1 tau( 5) = ( 0.2513373 0.4322407 0.0000000 ) 6 C2 tau( 6) = ( 0.3750697 0.5054121 0.0000000 ) 7 C1 tau( 7) = ( 0.3756237 0.6479981 0.0000000 ) 8 C tau( 8) = ( 0.5002831 0.7219675 0.0000000 ) 9 C tau( 9) = ( 0.2502493 0.0012393 0.0000000 ) 10 C2 tau( 10) = ( 0.3755658 0.0729078 0.0000000 ) 11 N tau( 11) = ( 0.3763733 0.2179983 0.0000000 ) 12 C2 tau( 12) = ( 0.4994792 0.2889759 0.0000000 ) 13 N tau( 13) = ( 0.4993946 0.4310775 0.0000000 ) 14 C2 tau( 14) = ( 0.6246429 0.5043221 0.0000000 ) 15 C tau( 15) = ( 0.6240515 0.6486836 0.0000000 ) 16 C tau( 16) = ( 0.7504994 0.7213997 0.0000000 ) 17 C1 tau( 17) = ( 0.4994324 0.0009063 0.0000000 ) 18 C tau( 18) = ( 0.6249039 0.0722958 0.0000000 ) 19 C1 tau( 19) = ( 0.6237192 0.2172459 0.0000000 ) 20 C tau( 20) = ( 0.7498420 0.2886949 0.0000000 ) 21 C1 tau( 21) = ( 0.7489314 0.4330512 0.0000000 ) 22 C tau( 22) = ( 0.8744297 0.5054301 0.0000000 ) 23 C tau( 23) = ( 0.8748461 0.6496080 0.0000000 ) 24 C tau( 24) = ( 0.9994997 0.7220577 0.0000000 ) 25 C tau( 25) = ( 0.7498730 0.0002376 0.0000000 ) 26 C tau( 26) = ( 0.8746844 0.0723510 0.0000000 ) 27 C1 tau( 27) = ( 0.8747307 0.2164976 0.0000000 ) 28 C tau( 28) = ( 1.0005738 0.2893379 0.0000000 ) 29 C tau( 29) = ( 0.9998855 0.4327928 0.0000000 ) 30 C tau( 30) = ( 1.1255974 0.5048367 0.0000000 ) 31 C tau( 31) = ( 1.1251333 0.6497284 0.0000000 ) 32 C tau( 32) = ( 1.2497130 0.7208598 0.0000000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5773502 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.1250000 k( 5) = ( -0.2500000 0.1443376 0.0000000), wk = 0.1250000 k( 6) = ( 0.2500000 0.1443376 0.0000000), wk = 0.1250000 k( 7) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0625000 k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000 k( 9) = ( -0.2500000 -0.7216878 0.0000000), wk = 0.1250000 k( 10) = ( -0.5000000 -0.5773502 0.0000000), wk = 0.1250000 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1250000 k( 13) = ( 0.0000000 -0.5773502 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.1250000 k( 15) = ( -0.2500000 0.1443376 0.0000000), wk = 0.1250000 k( 16) = ( 0.2500000 0.1443376 0.0000000), wk = 0.1250000 k( 17) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0625000 k( 18) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000 k( 19) = ( -0.2500000 -0.7216878 0.0000000), wk = 0.1250000 k( 20) = ( -0.5000000 -0.5773502 0.0000000), wk = 0.1250000 Dense grid: 296605 G-vectors FFT dimensions: ( 90, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 587, 78) NL pseudopotentials 0.29 Mb ( 587, 32) Each V/rho on FFT grid 0.49 Mb ( 16200, 2) Each G-vector array 0.04 Mb ( 4635) G-vector shells 0.02 Mb ( 2276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 587, 312) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.04 Mb ( 32, 78) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.007357 Check: negative starting charge=(component2): -0.001284 starting charge 129.99873, renormalised to 130.00000 negative rho (up, down): 7.357E-03 1.284E-03 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 5.822E-03 9.939E-04 Magnetic moment per site: atom: 1 charge: 1.6405 magn: 0.0023 constr: 0.0000 atom: 2 charge: 1.6399 magn: 0.0249 constr: 0.0000 atom: 3 charge: 1.6074 magn: 0.6695 constr: 0.0000 atom: 4 charge: 1.5777 magn: -0.6166 constr: 0.0000 atom: 5 charge: 1.6139 magn: 0.6444 constr: 0.0000 atom: 6 charge: 1.5777 magn: -0.6163 constr: 0.0000 atom: 7 charge: 1.6070 magn: 0.6696 constr: 0.0000 atom: 8 charge: 1.6391 magn: 0.0249 constr: 0.0000 atom: 9 charge: 1.6315 magn: -0.0218 constr: 0.0000 atom: 10 charge: 1.5719 magn: -0.6447 constr: 0.0000 atom: 11 charge: 2.5536 magn: 1.1380 constr: 0.0000 atom: 12 charge: 1.5645 magn: -0.6186 constr: 0.0000 atom: 13 charge: 2.5533 magn: 1.1386 constr: 0.0000 atom: 14 charge: 1.5720 magn: -0.6448 constr: 0.0000 atom: 15 charge: 1.6320 magn: -0.0225 constr: 0.0000 atom: 16 charge: 1.6331 magn: -0.0028 constr: 0.0000 atom: 17 charge: 1.6112 magn: 0.6698 constr: 0.0000 atom: 18 charge: 1.6391 magn: 0.0510 constr: 0.0000 atom: 19 charge: 1.6068 magn: 0.6713 constr: 0.0000 atom: 20 charge: 1.6402 magn: 0.0776 constr: 0.0000 atom: 21 charge: 1.6115 magn: 0.6701 constr: 0.0000 atom: 22 charge: 1.6360 magn: 0.0243 constr: 0.0000 atom: 23 charge: 1.6395 magn: 0.0027 constr: 0.0000 atom: 24 charge: 1.6358 magn: 0.0256 constr: 0.0000 atom: 25 charge: 1.6315 magn: 0.0033 constr: 0.0000 atom: 26 charge: 1.6428 magn: 0.0291 constr: 0.0000 atom: 27 charge: 1.6017 magn: 0.6975 constr: 0.0000 atom: 28 charge: 1.6416 magn: 0.0498 constr: 0.0000 atom: 29 charge: 1.6332 magn: 0.0041 constr: 0.0000 atom: 30 charge: 1.6321 magn: 0.0232 constr: 0.0000 atom: 31 charge: 1.6332 magn: 0.0032 constr: 0.0000 atom: 32 charge: 1.6395 magn: 0.0244 constr: 0.0000 total cpu time spent up to now is 12.7 secs iteration # 2 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 negative rho (up, down): 3.935E-03 6.495E-04 Magnetic moment per site: atom: 1 charge: 1.6748 magn: 0.0014 constr: 0.0000 atom: 2 charge: 1.6805 magn: 0.0046 constr: 0.0000 atom: 3 charge: 1.6427 magn: 0.5361 constr: 0.0000 atom: 4 charge: 1.6167 magn: -0.5268 constr: 0.0000 atom: 5 charge: 1.6565 magn: 0.5283 constr: 0.0000 atom: 6 charge: 1.6169 magn: -0.5262 constr: 0.0000 atom: 7 charge: 1.6427 magn: 0.5369 constr: 0.0000 atom: 8 charge: 1.6804 magn: 0.0054 constr: 0.0000 atom: 9 charge: 1.6712 magn: -0.0019 constr: 0.0000 atom: 10 charge: 1.6035 magn: -0.5337 constr: 0.0000 atom: 11 charge: 2.5739 magn: 0.9086 constr: 0.0000 atom: 12 charge: 1.5919 magn: -0.5280 constr: 0.0000 atom: 13 charge: 2.5736 magn: 0.9098 constr: 0.0000 atom: 14 charge: 1.6033 magn: -0.5334 constr: 0.0000 atom: 15 charge: 1.6715 magn: -0.0029 constr: 0.0000 atom: 16 charge: 1.6673 magn: -0.0066 constr: 0.0000 atom: 17 charge: 1.6488 magn: 0.5362 constr: 0.0000 atom: 18 charge: 1.6791 magn: 0.0117 constr: 0.0000 atom: 19 charge: 1.6453 magn: 0.5371 constr: 0.0000 atom: 20 charge: 1.6820 magn: 0.0196 constr: 0.0000 atom: 21 charge: 1.6489 magn: 0.5358 constr: 0.0000 atom: 22 charge: 1.6728 magn: 0.0018 constr: 0.0000 atom: 23 charge: 1.6764 magn: 0.0037 constr: 0.0000 atom: 24 charge: 1.6727 magn: 0.0040 constr: 0.0000 atom: 25 charge: 1.6647 magn: 0.0023 constr: 0.0000 atom: 26 charge: 1.6786 magn: 0.0052 constr: 0.0000 atom: 27 charge: 1.6313 magn: 0.5452 constr: 0.0000 atom: 28 charge: 1.6790 magn: 0.0080 constr: 0.0000 atom: 29 charge: 1.6675 magn: 0.0043 constr: 0.0000 atom: 30 charge: 1.6672 magn: 0.0022 constr: 0.0000 atom: 31 charge: 1.6674 magn: 0.0040 constr: 0.0000 atom: 32 charge: 1.6756 magn: 0.0012 constr: 0.0000 total cpu time spent up to now is 18.2 secs iteration # 3 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 5.5 negative rho (up, down): 1.099E-03 1.397E-04 Magnetic moment per site: atom: 1 charge: 1.7144 magn: 0.0020 constr: 0.0000 atom: 2 charge: 1.7217 magn: -0.0281 constr: 0.0000 atom: 3 charge: 1.6849 magn: 0.3146 constr: 0.0000 atom: 4 charge: 1.6664 magn: -0.3696 constr: 0.0000 atom: 5 charge: 1.6988 magn: 0.3292 constr: 0.0000 atom: 6 charge: 1.6665 magn: -0.3688 constr: 0.0000 atom: 7 charge: 1.6852 magn: 0.3161 constr: 0.0000 atom: 8 charge: 1.7219 magn: -0.0264 constr: 0.0000 atom: 9 charge: 1.7106 magn: 0.0263 constr: 0.0000 atom: 10 charge: 1.6480 magn: -0.3441 constr: 0.0000 atom: 11 charge: 2.6281 magn: 0.5211 constr: 0.0000 atom: 12 charge: 1.6379 magn: -0.3657 constr: 0.0000 atom: 13 charge: 2.6281 magn: 0.5226 constr: 0.0000 atom: 14 charge: 1.6478 magn: -0.3437 constr: 0.0000 atom: 15 charge: 1.7104 magn: 0.0251 constr: 0.0000 atom: 16 charge: 1.7039 magn: -0.0131 constr: 0.0000 atom: 17 charge: 1.6927 magn: 0.3133 constr: 0.0000 atom: 18 charge: 1.7165 magn: -0.0448 constr: 0.0000 atom: 19 charge: 1.6882 magn: 0.3129 constr: 0.0000 atom: 20 charge: 1.7198 magn: -0.0631 constr: 0.0000 atom: 21 charge: 1.6922 magn: 0.3122 constr: 0.0000 atom: 22 charge: 1.7124 magn: -0.0304 constr: 0.0000 atom: 23 charge: 1.7163 magn: 0.0066 constr: 0.0000 atom: 24 charge: 1.7125 magn: -0.0274 constr: 0.0000 atom: 25 charge: 1.7046 magn: 0.0031 constr: 0.0000 atom: 26 charge: 1.7166 magn: -0.0296 constr: 0.0000 atom: 27 charge: 1.6750 magn: 0.2981 constr: 0.0000 atom: 28 charge: 1.7176 magn: -0.0523 constr: 0.0000 atom: 29 charge: 1.7074 magn: 0.0066 constr: 0.0000 atom: 30 charge: 1.7033 magn: -0.0289 constr: 0.0000 atom: 31 charge: 1.7075 magn: 0.0068 constr: 0.0000 atom: 32 charge: 1.7148 magn: -0.0335 constr: 0.0000 total cpu time spent up to now is 25.7 secs iteration # 4 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 11.4 negative rho (up, down): 7.015E-04 7.622E-05 Magnetic moment per site: atom: 1 charge: 1.7124 magn: 0.0036 constr: 0.0000 atom: 2 charge: 1.7144 magn: -0.0316 constr: 0.0000 atom: 3 charge: 1.6815 magn: 0.2583 constr: 0.0000 atom: 4 charge: 1.6535 magn: -0.3145 constr: 0.0000 atom: 5 charge: 1.6885 magn: 0.2733 constr: 0.0000 atom: 6 charge: 1.6536 magn: -0.3136 constr: 0.0000 atom: 7 charge: 1.6817 magn: 0.2595 constr: 0.0000 atom: 8 charge: 1.7145 magn: -0.0298 constr: 0.0000 atom: 9 charge: 1.7026 magn: 0.0290 constr: 0.0000 atom: 10 charge: 1.6423 magn: -0.2868 constr: 0.0000 atom: 11 charge: 2.6247 magn: 0.4181 constr: 0.0000 atom: 12 charge: 1.6309 magn: -0.3086 constr: 0.0000 atom: 13 charge: 2.6247 magn: 0.4193 constr: 0.0000 atom: 14 charge: 1.6423 magn: -0.2865 constr: 0.0000 atom: 15 charge: 1.7026 magn: 0.0278 constr: 0.0000 atom: 16 charge: 1.7015 magn: -0.0140 constr: 0.0000 atom: 17 charge: 1.6882 magn: 0.2563 constr: 0.0000 atom: 18 charge: 1.7082 magn: -0.0481 constr: 0.0000 atom: 19 charge: 1.6824 magn: 0.2573 constr: 0.0000 atom: 20 charge: 1.7090 magn: -0.0671 constr: 0.0000 atom: 21 charge: 1.6881 magn: 0.2554 constr: 0.0000 atom: 22 charge: 1.7076 magn: -0.0317 constr: 0.0000 atom: 23 charge: 1.7129 magn: 0.0079 constr: 0.0000 atom: 24 charge: 1.7076 magn: -0.0288 constr: 0.0000 atom: 25 charge: 1.7030 magn: 0.0054 constr: 0.0000 atom: 26 charge: 1.7118 magn: -0.0319 constr: 0.0000 atom: 27 charge: 1.6779 magn: 0.2407 constr: 0.0000 atom: 28 charge: 1.7106 magn: -0.0549 constr: 0.0000 atom: 29 charge: 1.7054 magn: 0.0091 constr: 0.0000 atom: 30 charge: 1.6995 magn: -0.0309 constr: 0.0000 atom: 31 charge: 1.7056 magn: 0.0089 constr: 0.0000 atom: 32 charge: 1.7100 magn: -0.0354 constr: 0.0000 total cpu time spent up to now is 40.7 secs iteration # 5 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 7.2 negative rho (up, down): 1.413E-05 4.330E-09 Magnetic moment per site: atom: 1 charge: 1.7099 magn: 0.0068 constr: 0.0000 atom: 2 charge: 1.7085 magn: -0.0404 constr: 0.0000 atom: 3 charge: 1.6802 magn: 0.1470 constr: 0.0000 atom: 4 charge: 1.6532 magn: -0.2102 constr: 0.0000 atom: 5 charge: 1.6856 magn: 0.1631 constr: 0.0000 atom: 6 charge: 1.6531 magn: -0.2093 constr: 0.0000 atom: 7 charge: 1.6802 magn: 0.1475 constr: 0.0000 atom: 8 charge: 1.7084 magn: -0.0385 constr: 0.0000 atom: 9 charge: 1.6964 magn: 0.0343 constr: 0.0000 atom: 10 charge: 1.6432 magn: -0.1758 constr: 0.0000 atom: 11 charge: 2.6332 magn: 0.2138 constr: 0.0000 atom: 12 charge: 1.6342 magn: -0.1985 constr: 0.0000 atom: 13 charge: 2.6335 magn: 0.2142 constr: 0.0000 atom: 14 charge: 1.6433 magn: -0.1756 constr: 0.0000 atom: 15 charge: 1.6964 magn: 0.0332 constr: 0.0000 atom: 16 charge: 1.6992 magn: -0.0160 constr: 0.0000 atom: 17 charge: 1.6860 magn: 0.1433 constr: 0.0000 atom: 18 charge: 1.7008 magn: -0.0561 constr: 0.0000 atom: 19 charge: 1.6806 magn: 0.1460 constr: 0.0000 atom: 20 charge: 1.7003 magn: -0.0769 constr: 0.0000 atom: 21 charge: 1.6862 magn: 0.1431 constr: 0.0000 atom: 22 charge: 1.7020 magn: -0.0354 constr: 0.0000 atom: 23 charge: 1.7089 magn: 0.0102 constr: 0.0000 atom: 24 charge: 1.7020 magn: -0.0329 constr: 0.0000 atom: 25 charge: 1.7006 magn: 0.0094 constr: 0.0000 atom: 26 charge: 1.7046 magn: -0.0379 constr: 0.0000 atom: 27 charge: 1.6789 magn: 0.1254 constr: 0.0000 atom: 28 charge: 1.7034 magn: -0.0619 constr: 0.0000 atom: 29 charge: 1.7026 magn: 0.0133 constr: 0.0000 atom: 30 charge: 1.6947 magn: -0.0352 constr: 0.0000 atom: 31 charge: 1.7027 magn: 0.0123 constr: 0.0000 atom: 32 charge: 1.7039 magn: -0.0404 constr: 0.0000 total cpu time spent up to now is 50.1 secs iteration # 6 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 5.3 negative rho (up, down): 5.616E-05 5.292E-07 Magnetic moment per site: atom: 1 charge: 1.7037 magn: 0.0101 constr: 0.0000 atom: 2 charge: 1.7026 magn: -0.0419 constr: 0.0000 atom: 3 charge: 1.6742 magn: 0.0748 constr: 0.0000 atom: 4 charge: 1.6460 magn: -0.1303 constr: 0.0000 atom: 5 charge: 1.6813 magn: 0.0870 constr: 0.0000 atom: 6 charge: 1.6459 magn: -0.1295 constr: 0.0000 atom: 7 charge: 1.6741 magn: 0.0745 constr: 0.0000 atom: 8 charge: 1.7026 magn: -0.0402 constr: 0.0000 atom: 9 charge: 1.6917 magn: 0.0325 constr: 0.0000 atom: 10 charge: 1.6362 magn: -0.0966 constr: 0.0000 atom: 11 charge: 2.6208 magn: 0.0790 constr: 0.0000 atom: 12 charge: 1.6257 magn: -0.1131 constr: 0.0000 atom: 13 charge: 2.6210 magn: 0.0787 constr: 0.0000 atom: 14 charge: 1.6362 magn: -0.0966 constr: 0.0000 atom: 15 charge: 1.6917 magn: 0.0316 constr: 0.0000 atom: 16 charge: 1.6942 magn: -0.0164 constr: 0.0000 atom: 17 charge: 1.6808 magn: 0.0698 constr: 0.0000 atom: 18 charge: 1.6963 magn: -0.0508 constr: 0.0000 atom: 19 charge: 1.6760 magn: 0.0737 constr: 0.0000 atom: 20 charge: 1.6962 magn: -0.0677 constr: 0.0000 atom: 21 charge: 1.6810 magn: 0.0703 constr: 0.0000 atom: 22 charge: 1.6957 magn: -0.0315 constr: 0.0000 atom: 23 charge: 1.7031 magn: 0.0116 constr: 0.0000 atom: 24 charge: 1.6957 magn: -0.0295 constr: 0.0000 atom: 25 charge: 1.6947 magn: 0.0131 constr: 0.0000 atom: 26 charge: 1.6979 magn: -0.0364 constr: 0.0000 atom: 27 charge: 1.6713 magn: 0.0554 constr: 0.0000 atom: 28 charge: 1.6975 magn: -0.0550 constr: 0.0000 atom: 29 charge: 1.6967 magn: 0.0166 constr: 0.0000 atom: 30 charge: 1.6892 magn: -0.0320 constr: 0.0000 atom: 31 charge: 1.6966 magn: 0.0149 constr: 0.0000 atom: 32 charge: 1.6977 magn: -0.0374 constr: 0.0000 total cpu time spent up to now is 60.6 secs iteration # 7 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.8 negative rho (up, down): 8.325E-05 1.532E-06 Magnetic moment per site: atom: 1 charge: 1.7014 magn: 0.0117 constr: 0.0000 atom: 2 charge: 1.7004 magn: -0.0410 constr: 0.0000 atom: 3 charge: 1.6717 magn: 0.0469 constr: 0.0000 atom: 4 charge: 1.6431 magn: -0.0951 constr: 0.0000 atom: 5 charge: 1.6783 magn: 0.0553 constr: 0.0000 atom: 6 charge: 1.6431 magn: -0.0944 constr: 0.0000 atom: 7 charge: 1.6716 magn: 0.0463 constr: 0.0000 atom: 8 charge: 1.7003 magn: -0.0396 constr: 0.0000 atom: 9 charge: 1.6894 magn: 0.0294 constr: 0.0000 atom: 10 charge: 1.6340 magn: -0.0636 constr: 0.0000 atom: 11 charge: 2.6199 magn: 0.0261 constr: 0.0000 atom: 12 charge: 1.6247 magn: -0.0748 constr: 0.0000 atom: 13 charge: 2.6199 magn: 0.0254 constr: 0.0000 atom: 14 charge: 1.6340 magn: -0.0637 constr: 0.0000 atom: 15 charge: 1.6894 magn: 0.0287 constr: 0.0000 atom: 16 charge: 1.6911 magn: -0.0160 constr: 0.0000 atom: 17 charge: 1.6784 magn: 0.0412 constr: 0.0000 atom: 18 charge: 1.6942 magn: -0.0448 constr: 0.0000 atom: 19 charge: 1.6734 magn: 0.0452 constr: 0.0000 atom: 20 charge: 1.6941 magn: -0.0583 constr: 0.0000 atom: 21 charge: 1.6785 magn: 0.0420 constr: 0.0000 atom: 22 charge: 1.6937 magn: -0.0275 constr: 0.0000 atom: 23 charge: 1.7010 magn: 0.0119 constr: 0.0000 atom: 24 charge: 1.6937 magn: -0.0260 constr: 0.0000 atom: 25 charge: 1.6924 magn: 0.0145 constr: 0.0000 atom: 26 charge: 1.6969 magn: -0.0337 constr: 0.0000 atom: 27 charge: 1.6694 magn: 0.0306 constr: 0.0000 atom: 28 charge: 1.6958 magn: -0.0479 constr: 0.0000 atom: 29 charge: 1.6944 magn: 0.0175 constr: 0.0000 atom: 30 charge: 1.6867 magn: -0.0286 constr: 0.0000 atom: 31 charge: 1.6943 magn: 0.0156 constr: 0.0000 atom: 32 charge: 1.6959 magn: -0.0339 constr: 0.0000 total cpu time spent up to now is 70.6 secs iteration # 8 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 8.1 negative rho (up, down): 2.266E-05 3.456E-08 Magnetic moment per site: atom: 1 charge: 1.7014 magn: 0.0129 constr: 0.0000 atom: 2 charge: 1.7023 magn: -0.0377 constr: 0.0000 atom: 3 charge: 1.6717 magn: 0.0310 constr: 0.0000 atom: 4 charge: 1.6444 magn: -0.0682 constr: 0.0000 atom: 5 charge: 1.6792 magn: 0.0339 constr: 0.0000 atom: 6 charge: 1.6444 magn: -0.0676 constr: 0.0000 atom: 7 charge: 1.6717 magn: 0.0301 constr: 0.0000 atom: 8 charge: 1.7023 magn: -0.0367 constr: 0.0000 atom: 9 charge: 1.6912 magn: 0.0232 constr: 0.0000 atom: 10 charge: 1.6342 magn: -0.0413 constr: 0.0000 atom: 11 charge: 2.6195 magn: -0.0039 constr: 0.0000 atom: 12 charge: 1.6253 magn: -0.0446 constr: 0.0000 atom: 13 charge: 2.6196 magn: -0.0048 constr: 0.0000 atom: 14 charge: 1.6342 magn: -0.0415 constr: 0.0000 atom: 15 charge: 1.6912 magn: 0.0227 constr: 0.0000 atom: 16 charge: 1.6908 magn: -0.0146 constr: 0.0000 atom: 17 charge: 1.6787 magn: 0.0247 constr: 0.0000 atom: 18 charge: 1.6959 magn: -0.0346 constr: 0.0000 atom: 19 charge: 1.6734 magn: 0.0278 constr: 0.0000 atom: 20 charge: 1.6962 magn: -0.0432 constr: 0.0000 atom: 21 charge: 1.6786 magn: 0.0258 constr: 0.0000 atom: 22 charge: 1.6952 magn: -0.0211 constr: 0.0000 atom: 23 charge: 1.7019 magn: 0.0112 constr: 0.0000 atom: 24 charge: 1.6952 magn: -0.0201 constr: 0.0000 atom: 25 charge: 1.6923 magn: 0.0149 constr: 0.0000 atom: 26 charge: 1.6991 magn: -0.0286 constr: 0.0000 atom: 27 charge: 1.6685 magn: 0.0196 constr: 0.0000 atom: 28 charge: 1.6977 magn: -0.0367 constr: 0.0000 atom: 29 charge: 1.6947 magn: 0.0168 constr: 0.0000 atom: 30 charge: 1.6874 magn: -0.0225 constr: 0.0000 atom: 31 charge: 1.6947 magn: 0.0149 constr: 0.0000 atom: 32 charge: 1.6974 magn: -0.0278 constr: 0.0000 total cpu time spent up to now is 84.7 secs iteration # 9 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.83E-07, avg # of iterations = 3.0 negative rho (up, down): 8.284E-08 0.000E+00 Magnetic moment per site: atom: 1 charge: 1.7024 magn: 0.0134 constr: 0.0000 atom: 2 charge: 1.7034 magn: -0.0339 constr: 0.0000 atom: 3 charge: 1.6725 magn: 0.0188 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0457 constr: 0.0000 atom: 5 charge: 1.6795 magn: 0.0168 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0453 constr: 0.0000 atom: 7 charge: 1.6726 magn: 0.0179 constr: 0.0000 atom: 8 charge: 1.7034 magn: -0.0332 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0169 constr: 0.0000 atom: 10 charge: 1.6351 magn: -0.0238 constr: 0.0000 atom: 11 charge: 2.6209 magn: -0.0248 constr: 0.0000 atom: 12 charge: 1.6262 magn: -0.0198 constr: 0.0000 atom: 13 charge: 2.6209 magn: -0.0257 constr: 0.0000 atom: 14 charge: 1.6351 magn: -0.0240 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0167 constr: 0.0000 atom: 16 charge: 1.6918 magn: -0.0127 constr: 0.0000 atom: 17 charge: 1.6794 magn: 0.0123 constr: 0.0000 atom: 18 charge: 1.6968 magn: -0.0247 constr: 0.0000 atom: 19 charge: 1.6739 magn: 0.0139 constr: 0.0000 atom: 20 charge: 1.6969 magn: -0.0288 constr: 0.0000 atom: 21 charge: 1.6794 magn: 0.0134 constr: 0.0000 atom: 22 charge: 1.6963 magn: -0.0150 constr: 0.0000 atom: 23 charge: 1.7029 magn: 0.0099 constr: 0.0000 atom: 24 charge: 1.6963 magn: -0.0144 constr: 0.0000 atom: 25 charge: 1.6933 magn: 0.0142 constr: 0.0000 atom: 26 charge: 1.7003 magn: -0.0234 constr: 0.0000 atom: 27 charge: 1.6697 magn: 0.0121 constr: 0.0000 atom: 28 charge: 1.6987 magn: -0.0260 constr: 0.0000 atom: 29 charge: 1.6957 magn: 0.0151 constr: 0.0000 atom: 30 charge: 1.6886 magn: -0.0166 constr: 0.0000 atom: 31 charge: 1.6958 magn: 0.0135 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0217 constr: 0.0000 total cpu time spent up to now is 93.7 secs iteration # 10 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 1.7031 magn: 0.0131 constr: 0.0000 atom: 2 charge: 1.7036 magn: -0.0305 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0134 constr: 0.0000 atom: 4 charge: 1.6452 magn: -0.0341 constr: 0.0000 atom: 5 charge: 1.6799 magn: 0.0088 constr: 0.0000 atom: 6 charge: 1.6452 magn: -0.0338 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0126 constr: 0.0000 atom: 8 charge: 1.7036 magn: -0.0301 constr: 0.0000 atom: 9 charge: 1.6923 magn: 0.0125 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0157 constr: 0.0000 atom: 11 charge: 2.6209 magn: -0.0309 constr: 0.0000 atom: 12 charge: 1.6261 magn: -0.0076 constr: 0.0000 atom: 13 charge: 2.6209 magn: -0.0318 constr: 0.0000 atom: 14 charge: 1.6355 magn: -0.0159 constr: 0.0000 atom: 15 charge: 1.6923 magn: 0.0125 constr: 0.0000 atom: 16 charge: 1.6928 magn: -0.0109 constr: 0.0000 atom: 17 charge: 1.6799 magn: 0.0070 constr: 0.0000 atom: 18 charge: 1.6970 magn: -0.0184 constr: 0.0000 atom: 19 charge: 1.6745 magn: 0.0074 constr: 0.0000 atom: 20 charge: 1.6971 magn: -0.0200 constr: 0.0000 atom: 21 charge: 1.6799 magn: 0.0079 constr: 0.0000 atom: 22 charge: 1.6965 magn: -0.0111 constr: 0.0000 atom: 23 charge: 1.7032 magn: 0.0084 constr: 0.0000 atom: 24 charge: 1.6965 magn: -0.0107 constr: 0.0000 atom: 25 charge: 1.6940 magn: 0.0129 constr: 0.0000 atom: 26 charge: 1.7001 magn: -0.0198 constr: 0.0000 atom: 27 charge: 1.6704 magn: 0.0093 constr: 0.0000 atom: 28 charge: 1.6988 magn: -0.0192 constr: 0.0000 atom: 29 charge: 1.6963 magn: 0.0129 constr: 0.0000 atom: 30 charge: 1.6891 magn: -0.0126 constr: 0.0000 atom: 31 charge: 1.6963 magn: 0.0116 constr: 0.0000 atom: 32 charge: 1.6988 magn: -0.0176 constr: 0.0000 total cpu time spent up to now is 103.8 secs iteration # 11 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.3 Magnetic moment per site: atom: 1 charge: 1.7032 magn: 0.0122 constr: 0.0000 atom: 2 charge: 1.7034 magn: -0.0282 constr: 0.0000 atom: 3 charge: 1.6732 magn: 0.0119 constr: 0.0000 atom: 4 charge: 1.6451 magn: -0.0305 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0070 constr: 0.0000 atom: 6 charge: 1.6451 magn: -0.0302 constr: 0.0000 atom: 7 charge: 1.6732 magn: 0.0113 constr: 0.0000 atom: 8 charge: 1.7034 magn: -0.0279 constr: 0.0000 atom: 9 charge: 1.6921 magn: 0.0106 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0139 constr: 0.0000 atom: 11 charge: 2.6209 magn: -0.0291 constr: 0.0000 atom: 12 charge: 1.6261 magn: -0.0049 constr: 0.0000 atom: 13 charge: 2.6210 magn: -0.0298 constr: 0.0000 atom: 14 charge: 1.6355 magn: -0.0141 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0105 constr: 0.0000 atom: 16 charge: 1.6928 magn: -0.0095 constr: 0.0000 atom: 17 charge: 1.6799 magn: 0.0060 constr: 0.0000 atom: 18 charge: 1.6969 magn: -0.0158 constr: 0.0000 atom: 19 charge: 1.6746 magn: 0.0056 constr: 0.0000 atom: 20 charge: 1.6969 magn: -0.0168 constr: 0.0000 atom: 21 charge: 1.6799 magn: 0.0067 constr: 0.0000 atom: 22 charge: 1.6965 magn: -0.0095 constr: 0.0000 atom: 23 charge: 1.7032 magn: 0.0072 constr: 0.0000 atom: 24 charge: 1.6965 magn: -0.0092 constr: 0.0000 atom: 25 charge: 1.6941 magn: 0.0114 constr: 0.0000 atom: 26 charge: 1.6999 magn: -0.0179 constr: 0.0000 atom: 27 charge: 1.6706 magn: 0.0085 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0166 constr: 0.0000 atom: 29 charge: 1.6963 magn: 0.0110 constr: 0.0000 atom: 30 charge: 1.6890 magn: -0.0108 constr: 0.0000 atom: 31 charge: 1.6963 magn: 0.0100 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0157 constr: 0.0000 total cpu time spent up to now is 113.3 secs iteration # 12 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 1.7032 magn: 0.0091 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0205 constr: 0.0000 atom: 3 charge: 1.6733 magn: 0.0087 constr: 0.0000 atom: 4 charge: 1.6451 magn: -0.0209 constr: 0.0000 atom: 5 charge: 1.6799 magn: 0.0034 constr: 0.0000 atom: 6 charge: 1.6451 magn: -0.0208 constr: 0.0000 atom: 7 charge: 1.6733 magn: 0.0087 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0206 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0049 constr: 0.0000 atom: 10 charge: 1.6356 magn: -0.0100 constr: 0.0000 atom: 11 charge: 2.6208 magn: -0.0192 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0007 constr: 0.0000 atom: 13 charge: 2.6208 magn: -0.0194 constr: 0.0000 atom: 14 charge: 1.6356 magn: -0.0101 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0049 constr: 0.0000 atom: 16 charge: 1.6929 magn: -0.0052 constr: 0.0000 atom: 17 charge: 1.6801 magn: 0.0041 constr: 0.0000 atom: 18 charge: 1.6968 magn: -0.0084 constr: 0.0000 atom: 19 charge: 1.6748 magn: 0.0016 constr: 0.0000 atom: 20 charge: 1.6968 magn: -0.0079 constr: 0.0000 atom: 21 charge: 1.6801 magn: 0.0042 constr: 0.0000 atom: 22 charge: 1.6965 magn: -0.0049 constr: 0.0000 atom: 23 charge: 1.7032 magn: 0.0034 constr: 0.0000 atom: 24 charge: 1.6965 magn: -0.0048 constr: 0.0000 atom: 25 charge: 1.6941 magn: 0.0064 constr: 0.0000 atom: 26 charge: 1.6998 magn: -0.0121 constr: 0.0000 atom: 27 charge: 1.6706 magn: 0.0069 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0092 constr: 0.0000 atom: 29 charge: 1.6963 magn: 0.0049 constr: 0.0000 atom: 30 charge: 1.6891 magn: -0.0054 constr: 0.0000 atom: 31 charge: 1.6963 magn: 0.0049 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0097 constr: 0.0000 total cpu time spent up to now is 120.9 secs iteration # 13 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 1.7031 magn: 0.0077 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0174 constr: 0.0000 atom: 3 charge: 1.6732 magn: 0.0069 constr: 0.0000 atom: 4 charge: 1.6451 magn: -0.0168 constr: 0.0000 atom: 5 charge: 1.6799 magn: 0.0017 constr: 0.0000 atom: 6 charge: 1.6451 magn: -0.0167 constr: 0.0000 atom: 7 charge: 1.6732 magn: 0.0070 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0175 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0031 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0079 constr: 0.0000 atom: 11 charge: 2.6207 magn: -0.0164 constr: 0.0000 atom: 12 charge: 1.6263 magn: 0.0027 constr: 0.0000 atom: 13 charge: 2.6207 magn: -0.0165 constr: 0.0000 atom: 14 charge: 1.6356 magn: -0.0080 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0032 constr: 0.0000 atom: 16 charge: 1.6928 magn: -0.0036 constr: 0.0000 atom: 17 charge: 1.6801 magn: 0.0028 constr: 0.0000 atom: 18 charge: 1.6968 magn: -0.0059 constr: 0.0000 atom: 19 charge: 1.6747 magn: -0.0001 constr: 0.0000 atom: 20 charge: 1.6968 magn: -0.0051 constr: 0.0000 atom: 21 charge: 1.6801 magn: 0.0027 constr: 0.0000 atom: 22 charge: 1.6965 magn: -0.0033 constr: 0.0000 atom: 23 charge: 1.7032 magn: 0.0022 constr: 0.0000 atom: 24 charge: 1.6965 magn: -0.0033 constr: 0.0000 atom: 25 charge: 1.6940 magn: 0.0047 constr: 0.0000 atom: 26 charge: 1.6999 magn: -0.0098 constr: 0.0000 atom: 27 charge: 1.6705 magn: 0.0055 constr: 0.0000 atom: 28 charge: 1.6987 magn: -0.0067 constr: 0.0000 atom: 29 charge: 1.6962 magn: 0.0030 constr: 0.0000 atom: 30 charge: 1.6891 magn: -0.0036 constr: 0.0000 atom: 31 charge: 1.6962 magn: 0.0032 constr: 0.0000 atom: 32 charge: 1.6987 magn: -0.0076 constr: 0.0000 total cpu time spent up to now is 132.6 secs iteration # 14 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0058 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0132 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0054 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0130 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0013 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0130 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0057 constr: 0.0000 atom: 8 charge: 1.7032 magn: -0.0134 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0016 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0064 constr: 0.0000 atom: 11 charge: 2.6208 magn: -0.0110 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0028 constr: 0.0000 atom: 13 charge: 2.6208 magn: -0.0109 constr: 0.0000 atom: 14 charge: 1.6355 magn: -0.0064 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0017 constr: 0.0000 atom: 16 charge: 1.6928 magn: -0.0020 constr: 0.0000 atom: 17 charge: 1.6800 magn: 0.0022 constr: 0.0000 atom: 18 charge: 1.6968 magn: -0.0035 constr: 0.0000 atom: 19 charge: 1.6746 magn: -0.0008 constr: 0.0000 atom: 20 charge: 1.6968 magn: -0.0028 constr: 0.0000 atom: 21 charge: 1.6800 magn: 0.0020 constr: 0.0000 atom: 22 charge: 1.6964 magn: -0.0018 constr: 0.0000 atom: 23 charge: 1.7032 magn: 0.0009 constr: 0.0000 atom: 24 charge: 1.6964 magn: -0.0019 constr: 0.0000 atom: 25 charge: 1.6940 magn: 0.0027 constr: 0.0000 atom: 26 charge: 1.6999 magn: -0.0071 constr: 0.0000 atom: 27 charge: 1.6705 magn: 0.0043 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0044 constr: 0.0000 atom: 29 charge: 1.6962 magn: 0.0011 constr: 0.0000 atom: 30 charge: 1.6890 magn: -0.0019 constr: 0.0000 atom: 31 charge: 1.6962 magn: 0.0015 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0052 constr: 0.0000 total cpu time spent up to now is 141.8 secs iteration # 15 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 3.9 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0036 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0081 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0033 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0081 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0006 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0081 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0035 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0083 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0005 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0040 constr: 0.0000 atom: 11 charge: 2.6208 magn: -0.0060 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0027 constr: 0.0000 atom: 13 charge: 2.6208 magn: -0.0057 constr: 0.0000 atom: 14 charge: 1.6355 magn: -0.0039 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0006 constr: 0.0000 atom: 16 charge: 1.6927 magn: -0.0004 constr: 0.0000 atom: 17 charge: 1.6799 magn: 0.0011 constr: 0.0000 atom: 18 charge: 1.6968 magn: -0.0013 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0014 constr: 0.0000 atom: 20 charge: 1.6968 magn: -0.0007 constr: 0.0000 atom: 21 charge: 1.6799 magn: 0.0008 constr: 0.0000 atom: 22 charge: 1.6964 magn: -0.0004 constr: 0.0000 atom: 23 charge: 1.7031 magn: -0.0001 constr: 0.0000 atom: 24 charge: 1.6964 magn: -0.0005 constr: 0.0000 atom: 25 charge: 1.6939 magn: 0.0009 constr: 0.0000 atom: 26 charge: 1.7000 magn: -0.0039 constr: 0.0000 atom: 27 charge: 1.6704 magn: 0.0023 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0021 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0004 constr: 0.0000 atom: 30 charge: 1.6889 magn: -0.0004 constr: 0.0000 atom: 31 charge: 1.6962 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0027 constr: 0.0000 total cpu time spent up to now is 152.3 secs iteration # 16 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.99E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0022 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0051 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0020 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0053 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0005 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0054 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0022 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0052 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0003 constr: 0.0000 atom: 10 charge: 1.6354 magn: -0.0025 constr: 0.0000 atom: 11 charge: 2.6208 magn: -0.0034 constr: 0.0000 atom: 12 charge: 1.6261 magn: 0.0019 constr: 0.0000 atom: 13 charge: 2.6208 magn: -0.0031 constr: 0.0000 atom: 14 charge: 1.6354 magn: -0.0025 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0003 constr: 0.0000 atom: 16 charge: 1.6927 magn: 0.0001 constr: 0.0000 atom: 17 charge: 1.6799 magn: 0.0005 constr: 0.0000 atom: 18 charge: 1.6968 magn: -0.0005 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0013 constr: 0.0000 atom: 20 charge: 1.6968 magn: -0.0002 constr: 0.0000 atom: 21 charge: 1.6799 magn: 0.0003 constr: 0.0000 atom: 22 charge: 1.6964 magn: 0.0001 constr: 0.0000 atom: 23 charge: 1.7031 magn: -0.0004 constr: 0.0000 atom: 24 charge: 1.6964 magn: -0.0000 constr: 0.0000 atom: 25 charge: 1.6939 magn: 0.0002 constr: 0.0000 atom: 26 charge: 1.6999 magn: -0.0021 constr: 0.0000 atom: 27 charge: 1.6704 magn: 0.0011 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0011 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0007 constr: 0.0000 atom: 30 charge: 1.6889 magn: 0.0001 constr: 0.0000 atom: 31 charge: 1.6962 magn: -0.0004 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0014 constr: 0.0000 total cpu time spent up to now is 164.2 secs iteration # 17 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0009 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0021 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0006 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0023 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0002 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0024 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0007 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0022 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0002 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0009 constr: 0.0000 atom: 11 charge: 2.6207 magn: -0.0015 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0012 constr: 0.0000 atom: 13 charge: 2.6207 magn: -0.0013 constr: 0.0000 atom: 14 charge: 1.6355 magn: -0.0008 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0002 constr: 0.0000 atom: 16 charge: 1.6928 magn: 0.0004 constr: 0.0000 atom: 17 charge: 1.6799 magn: -0.0002 constr: 0.0000 atom: 18 charge: 1.6968 magn: 0.0001 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0011 constr: 0.0000 atom: 20 charge: 1.6968 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.6799 magn: -0.0004 constr: 0.0000 atom: 22 charge: 1.6964 magn: 0.0004 constr: 0.0000 atom: 23 charge: 1.7031 magn: -0.0005 constr: 0.0000 atom: 24 charge: 1.6964 magn: 0.0003 constr: 0.0000 atom: 25 charge: 1.6939 magn: -0.0003 constr: 0.0000 atom: 26 charge: 1.6999 magn: -0.0006 constr: 0.0000 atom: 27 charge: 1.6704 magn: -0.0003 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0004 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0007 constr: 0.0000 atom: 30 charge: 1.6890 magn: 0.0004 constr: 0.0000 atom: 31 charge: 1.6962 magn: -0.0005 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0004 constr: 0.0000 total cpu time spent up to now is 175.3 secs iteration # 18 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0005 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0014 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0003 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0015 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0001 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0016 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0003 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0014 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0001 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0004 constr: 0.0000 atom: 11 charge: 2.6207 magn: -0.0011 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0010 constr: 0.0000 atom: 13 charge: 2.6207 magn: -0.0009 constr: 0.0000 atom: 14 charge: 1.6355 magn: -0.0003 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0001 constr: 0.0000 atom: 16 charge: 1.6928 magn: 0.0004 constr: 0.0000 atom: 17 charge: 1.6799 magn: -0.0004 constr: 0.0000 atom: 18 charge: 1.6968 magn: 0.0003 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0010 constr: 0.0000 atom: 20 charge: 1.6968 magn: 0.0003 constr: 0.0000 atom: 21 charge: 1.6799 magn: -0.0005 constr: 0.0000 atom: 22 charge: 1.6964 magn: 0.0004 constr: 0.0000 atom: 23 charge: 1.7031 magn: -0.0004 constr: 0.0000 atom: 24 charge: 1.6964 magn: 0.0004 constr: 0.0000 atom: 25 charge: 1.6939 magn: -0.0003 constr: 0.0000 atom: 26 charge: 1.6999 magn: -0.0002 constr: 0.0000 atom: 27 charge: 1.6704 magn: -0.0005 constr: 0.0000 atom: 28 charge: 1.6986 magn: -0.0001 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0006 constr: 0.0000 atom: 30 charge: 1.6890 magn: 0.0004 constr: 0.0000 atom: 31 charge: 1.6962 magn: -0.0005 constr: 0.0000 atom: 32 charge: 1.6986 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 187.5 secs iteration # 19 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 3.5 Magnetic moment per site: atom: 1 charge: 1.7031 magn: 0.0002 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0006 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0001 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0007 constr: 0.0000 atom: 5 charge: 1.6798 magn: -0.0000 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0007 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0001 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0006 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6355 magn: -0.0001 constr: 0.0000 atom: 11 charge: 2.6208 magn: -0.0007 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0007 constr: 0.0000 atom: 13 charge: 2.6208 magn: -0.0006 constr: 0.0000 atom: 14 charge: 1.6355 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.6928 magn: 0.0003 constr: 0.0000 atom: 17 charge: 1.6799 magn: -0.0003 constr: 0.0000 atom: 18 charge: 1.6968 magn: 0.0003 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0007 constr: 0.0000 atom: 20 charge: 1.6968 magn: 0.0003 constr: 0.0000 atom: 21 charge: 1.6799 magn: -0.0004 constr: 0.0000 atom: 22 charge: 1.6964 magn: 0.0004 constr: 0.0000 atom: 23 charge: 1.7032 magn: -0.0003 constr: 0.0000 atom: 24 charge: 1.6964 magn: 0.0003 constr: 0.0000 atom: 25 charge: 1.6940 magn: -0.0003 constr: 0.0000 atom: 26 charge: 1.6999 magn: 0.0001 constr: 0.0000 atom: 27 charge: 1.6705 magn: -0.0004 constr: 0.0000 atom: 28 charge: 1.6986 magn: 0.0001 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0004 constr: 0.0000 atom: 30 charge: 1.6890 magn: 0.0003 constr: 0.0000 atom: 31 charge: 1.6962 magn: -0.0003 constr: 0.0000 atom: 32 charge: 1.6986 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 197.2 secs iteration # 20 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0002 constr: 0.0000 atom: 3 charge: 1.6731 magn: -0.0000 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0002 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0003 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0002 constr: 0.0000 atom: 9 charge: 1.6920 magn: -0.0000 constr: 0.0000 atom: 10 charge: 1.6355 magn: 0.0001 constr: 0.0000 atom: 11 charge: 2.6207 magn: -0.0004 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0004 constr: 0.0000 atom: 13 charge: 2.6207 magn: -0.0003 constr: 0.0000 atom: 14 charge: 1.6355 magn: 0.0001 constr: 0.0000 atom: 15 charge: 1.6920 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6928 magn: 0.0002 constr: 0.0000 atom: 17 charge: 1.6799 magn: -0.0002 constr: 0.0000 atom: 18 charge: 1.6968 magn: 0.0003 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0003 constr: 0.0000 atom: 20 charge: 1.6968 magn: 0.0003 constr: 0.0000 atom: 21 charge: 1.6799 magn: -0.0003 constr: 0.0000 atom: 22 charge: 1.6964 magn: 0.0002 constr: 0.0000 atom: 23 charge: 1.7031 magn: -0.0002 constr: 0.0000 atom: 24 charge: 1.6964 magn: 0.0002 constr: 0.0000 atom: 25 charge: 1.6940 magn: -0.0002 constr: 0.0000 atom: 26 charge: 1.6999 magn: 0.0002 constr: 0.0000 atom: 27 charge: 1.6705 magn: -0.0003 constr: 0.0000 atom: 28 charge: 1.6986 magn: 0.0001 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0002 constr: 0.0000 atom: 30 charge: 1.6890 magn: 0.0002 constr: 0.0000 atom: 31 charge: 1.6962 magn: -0.0002 constr: 0.0000 atom: 32 charge: 1.6986 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 207.7 secs iteration # 21 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.79E-11, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 1.7030 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7033 magn: -0.0001 constr: 0.0000 atom: 3 charge: 1.6731 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6450 magn: -0.0002 constr: 0.0000 atom: 5 charge: 1.6798 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6450 magn: -0.0002 constr: 0.0000 atom: 7 charge: 1.6731 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7033 magn: -0.0001 constr: 0.0000 atom: 9 charge: 1.6920 magn: -0.0000 constr: 0.0000 atom: 10 charge: 1.6355 magn: 0.0000 constr: 0.0000 atom: 11 charge: 2.6207 magn: -0.0002 constr: 0.0000 atom: 12 charge: 1.6262 magn: 0.0002 constr: 0.0000 atom: 13 charge: 2.6207 magn: -0.0002 constr: 0.0000 atom: 14 charge: 1.6355 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.6920 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6928 magn: 0.0001 constr: 0.0000 atom: 17 charge: 1.6799 magn: -0.0001 constr: 0.0000 atom: 18 charge: 1.6968 magn: 0.0001 constr: 0.0000 atom: 19 charge: 1.6745 magn: -0.0002 constr: 0.0000 atom: 20 charge: 1.6968 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.6799 magn: -0.0001 constr: 0.0000 atom: 22 charge: 1.6964 magn: 0.0001 constr: 0.0000 atom: 23 charge: 1.7031 magn: -0.0001 constr: 0.0000 atom: 24 charge: 1.6964 magn: 0.0001 constr: 0.0000 atom: 25 charge: 1.6939 magn: -0.0001 constr: 0.0000 atom: 26 charge: 1.6999 magn: 0.0001 constr: 0.0000 atom: 27 charge: 1.6704 magn: -0.0001 constr: 0.0000 atom: 28 charge: 1.6986 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.6962 magn: -0.0001 constr: 0.0000 atom: 30 charge: 1.6890 magn: 0.0001 constr: 0.0000 atom: 31 charge: 1.6962 magn: -0.0001 constr: 0.0000 atom: 32 charge: 1.6986 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 218.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 37053 PWs) bands (ev): -22.7207 -21.3592 -19.5222 -18.8719 -18.5859 -18.5209 -18.3925 -17.4801 -16.5752 -16.3227 -16.1489 -16.0592 -15.8838 -15.1733 -15.1119 -15.0073 -14.2579 -14.2232 -14.1163 -12.2575 -12.0887 -11.8643 -11.6521 -11.3933 -11.1705 -10.9313 -10.4883 -9.9018 -9.7219 -9.5702 -9.5613 -8.8219 -8.8053 -8.7502 -8.7250 -8.3611 -8.3087 -8.2064 -7.5620 -7.4810 -7.3241 -7.3161 -7.2741 -6.6004 -6.4060 -6.3592 -6.3219 -6.2655 -6.2243 -6.0957 -5.8864 -5.8829 -5.7295 -4.6013 -4.1207 -4.0792 -4.0005 -3.6735 -3.5919 -3.4202 -3.3623 -3.0756 -2.9999 -2.9638 0.1118 0.3896 0.7745 1.4369 1.5078 1.8218 1.8543 2.0166 2.0733 2.3861 3.8452 3.9393 4.1856 4.3253 k = 0.0000 0.2887 0.0000 ( 37055 PWs) bands (ev): -22.7170 -21.3725 -19.4572 -18.9953 -18.8099 -18.3210 -17.9016 -17.6939 -17.0303 -16.4367 -16.2319 -15.9460 -15.6044 -15.3956 -15.2578 -14.9986 -13.8613 -13.7956 -13.4090 -12.9579 -12.5670 -12.1817 -12.0234 -11.1611 -10.9955 -10.7592 -10.4115 -10.2262 -9.8288 -9.5022 -9.3170 -9.2359 -8.8320 -8.7802 -8.6864 -7.9898 -7.8160 -7.7448 -7.6601 -7.6162 -7.3047 -7.0679 -6.9363 -6.8453 -6.6589 -6.6481 -6.4679 -6.3442 -6.0366 -5.9792 -5.8838 -5.6010 -5.3933 -5.0376 -4.5384 -4.4404 -4.2728 -3.8943 -3.6855 -3.5674 -3.2565 -3.0699 -2.6281 -2.4534 0.0187 0.4142 0.8192 0.9169 1.3548 1.5802 1.6726 2.5074 2.8389 3.0537 3.4711 3.9440 3.9526 4.1391 k = 0.0000-0.5774 0.0000 ( 37090 PWs) bands (ev): -22.7158 -21.3851 -19.3690 -19.1564 -18.8079 -18.1300 -17.7699 -17.6723 -17.0473 -16.9531 -16.2396 -16.1793 -15.6676 -15.5025 -14.8345 -14.3897 -13.9702 -13.3333 -13.2235 -13.0554 -12.9341 -12.6665 -11.8029 -11.6892 -11.1591 -10.7376 -10.2021 -10.1329 -10.1077 -9.8716 -9.3784 -9.0144 -8.7339 -8.4070 -8.1630 -7.8321 -7.7758 -7.6438 -7.5757 -7.5196 -7.2450 -7.2105 -7.1001 -7.0497 -7.0315 -6.7292 -6.4597 -6.1191 -6.0009 -5.6832 -5.4192 -5.3518 -5.3031 -5.2994 -4.9806 -4.7237 -4.5783 -4.5443 -3.7566 -3.6354 -3.2920 -3.0926 -2.1622 -1.8851 -0.3638 0.0554 0.7384 0.9510 1.3807 1.4835 2.5171 2.7677 2.8114 2.9408 3.7786 3.8445 3.9847 4.2016 k = 0.2500-0.7217 0.0000 ( 37069 PWs) bands (ev): -22.7172 -21.3857 -19.3466 -19.2335 -18.5515 -18.4712 -17.8527 -17.1990 -17.1693 -16.8831 -16.5665 -16.3294 -15.5568 -15.1096 -14.8952 -14.3504 -14.0294 -13.8990 -13.2490 -13.0581 -12.6107 -12.2691 -11.8979 -11.4804 -11.2816 -11.1680 -10.6532 -10.0266 -9.8583 -9.6133 -9.2026 -8.7334 -8.7108 -8.5327 -8.2962 -8.1999 -7.8058 -7.7687 -7.6123 -7.3952 -7.2955 -7.2505 -7.0921 -6.8180 -6.7903 -6.6489 -6.2971 -6.2724 -6.2121 -5.9785 -5.3919 -5.3389 -5.2690 -5.0029 -4.8883 -4.7336 -4.6153 -4.3376 -4.1049 -3.9738 -3.0916 -2.7234 -2.5288 -1.6495 -0.5085 0.1613 0.5838 0.6814 1.5696 2.0818 2.3350 2.7438 2.7732 3.1696 3.1828 3.3265 3.7222 4.2017 k =-0.2500 0.1443 0.0000 ( 37055 PWs) bands (ev): -22.7181 -21.3622 -19.5651 -19.0242 -18.5239 -18.4389 -17.8724 -17.5670 -17.2239 -16.5816 -16.3007 -15.9984 -15.3448 -15.3117 -15.1691 -15.1325 -13.8553 -13.8178 -13.2993 -12.8962 -12.7005 -12.1428 -12.1035 -11.3202 -11.0833 -10.6470 -10.4791 -10.1709 -9.7353 -9.4239 -9.3149 -9.1751 -8.7973 -8.7866 -8.7568 -8.0353 -7.8804 -7.6959 -7.5018 -7.4575 -7.3811 -7.3611 -7.0486 -6.8629 -6.6169 -6.5656 -6.4343 -6.2122 -6.1427 -5.9347 -5.9235 -5.6096 -5.3966 -4.8758 -4.6854 -4.4693 -4.2323 -4.0198 -3.7084 -3.5885 -3.0827 -3.0639 -2.5531 -2.5499 0.0563 0.3057 0.8615 0.9294 1.3053 1.6360 1.7211 2.5049 2.8448 2.9607 3.4676 3.9487 3.9547 3.9681 k = 0.2500 0.1443 0.0000 ( 37055 PWs) bands (ev): -22.7170 -21.3725 -19.4572 -18.9953 -18.8099 -18.3210 -17.9016 -17.6939 -17.0303 -16.4367 -16.2319 -15.9460 -15.6044 -15.3956 -15.2578 -14.9986 -13.8613 -13.7956 -13.4090 -12.9579 -12.5670 -12.1818 -12.0234 -11.1611 -10.9955 -10.7592 -10.4115 -10.2262 -9.8288 -9.5022 -9.3170 -9.2359 -8.8320 -8.7802 -8.6864 -7.9898 -7.8160 -7.7448 -7.6601 -7.6162 -7.3047 -7.0679 -6.9363 -6.8453 -6.6589 -6.6481 -6.4679 -6.3442 -6.0366 -5.9792 -5.8838 -5.6010 -5.3933 -5.0376 -4.5384 -4.4404 -4.2728 -3.8943 -3.6855 -3.5675 -3.2564 -3.0698 -2.6281 -2.4534 0.0187 0.4142 0.8192 0.9168 1.3548 1.5802 1.6726 2.5074 2.8388 3.0538 3.4711 3.9442 3.9526 4.1390 k = 0.5000-0.2887 0.0000 ( 37090 PWs) bands (ev): -22.7179 -21.3655 -19.5983 -19.1517 -18.3281 -18.1909 -17.7776 -17.7012 -17.0893 -16.9638 -16.7452 -16.2038 -15.4379 -15.4272 -14.5383 -14.4257 -13.7088 -13.5938 -13.2991 -13.2564 -12.6970 -12.6577 -11.8165 -11.6878 -11.4066 -11.0303 -10.1926 -9.9685 -9.9535 -9.9337 -9.1815 -8.7972 -8.7501 -8.2035 -8.1323 -8.0641 -7.9727 -7.6084 -7.5332 -7.5315 -7.4289 -7.2614 -7.1596 -7.0855 -7.0026 -6.6633 -6.3606 -6.0837 -5.7830 -5.7522 -5.5245 -5.3517 -5.3266 -5.2661 -5.0399 -4.7414 -4.5287 -4.4865 -4.1117 -3.5729 -3.1000 -3.0954 -2.0228 -1.9758 -0.2345 -0.2230 0.6735 1.1830 1.4533 1.5186 2.2043 2.7879 2.9127 2.9612 3.8177 3.8396 3.8496 4.2395 k =-0.5000-0.2887 0.0000 ( 37090 PWs) bands (ev): -22.7158 -21.3851 -19.3690 -19.1564 -18.8079 -18.1300 -17.7699 -17.6723 -17.0473 -16.9531 -16.2396 -16.1793 -15.6676 -15.5025 -14.8345 -14.3897 -13.9702 -13.3333 -13.2235 -13.0554 -12.9341 -12.6665 -11.8029 -11.6892 -11.1591 -10.7376 -10.2021 -10.1329 -10.1077 -9.8716 -9.3784 -9.0144 -8.7339 -8.4070 -8.1630 -7.8321 -7.7758 -7.6437 -7.5756 -7.5196 -7.2450 -7.2105 -7.1001 -7.0497 -7.0315 -6.7292 -6.4597 -6.1191 -6.0009 -5.6831 -5.4191 -5.3518 -5.3031 -5.2994 -4.9806 -4.7237 -4.5783 -4.5443 -3.7566 -3.6355 -3.2920 -3.0926 -2.1622 -1.8851 -0.3638 0.0554 0.7384 0.9510 1.3808 1.4835 2.5171 2.7677 2.8114 2.9408 3.7786 3.8412 3.9847 4.2015 k =-0.2500-0.7217 0.0000 ( 37069 PWs) bands (ev): -22.7184 -21.3754 -19.5264 -19.0787 -18.6943 -18.0692 -17.8906 -17.4059 -17.2518 -16.9506 -16.4557 -16.3195 -15.6770 -15.1064 -14.7403 -14.3465 -13.8945 -13.7319 -13.4978 -13.0964 -12.4691 -12.4159 -12.0386 -11.5160 -11.2172 -11.0325 -10.6614 -10.2767 -9.9692 -9.3288 -9.0573 -8.7416 -8.7263 -8.5130 -8.2450 -8.0767 -7.9434 -7.7104 -7.6915 -7.5178 -7.4461 -7.1796 -7.0374 -6.8854 -6.7600 -6.6069 -6.3810 -6.3028 -6.1998 -5.6306 -5.4387 -5.4052 -5.3144 -4.9966 -4.9789 -4.7599 -4.5719 -4.4199 -4.0451 -3.9724 -3.1102 -2.6947 -2.4979 -1.6440 -0.5189 0.1264 0.5456 0.7284 1.7345 1.8496 2.4828 2.7029 2.7376 3.2044 3.2376 3.3061 3.6415 4.1702 k =-0.5000-0.5774 0.0000 ( 37069 PWs) bands (ev): -22.7184 -21.3754 -19.5264 -19.0787 -18.6943 -18.0692 -17.8906 -17.4059 -17.2518 -16.9506 -16.4557 -16.3195 -15.6770 -15.1063 -14.7403 -14.3465 -13.8945 -13.7319 -13.4978 -13.0964 -12.4691 -12.4159 -12.0386 -11.5160 -11.2172 -11.0325 -10.6614 -10.2767 -9.9692 -9.3288 -9.0573 -8.7416 -8.7263 -8.5130 -8.2450 -8.0767 -7.9434 -7.7104 -7.6915 -7.5178 -7.4461 -7.1796 -7.0374 -6.8854 -6.7600 -6.6069 -6.3810 -6.3028 -6.1998 -5.6306 -5.4387 -5.4052 -5.3144 -4.9966 -4.9789 -4.7599 -4.5719 -4.4200 -4.0451 -3.9724 -3.1102 -2.6946 -2.4979 -1.6440 -0.5189 0.1264 0.5456 0.7284 1.7345 1.8496 2.4828 2.7029 2.7376 3.2044 3.2376 3.3062 3.6415 4.1704 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 37053 PWs) bands (ev): -22.7209 -21.3596 -19.5222 -18.8720 -18.5859 -18.5209 -18.3925 -17.4803 -16.5752 -16.3227 -16.1491 -16.0593 -15.8838 -15.1732 -15.1119 -15.0072 -14.2579 -14.2234 -14.1163 -12.2575 -12.0886 -11.8643 -11.6521 -11.3934 -11.1706 -10.9314 -10.4883 -9.9018 -9.7218 -9.5701 -9.5612 -8.8223 -8.8053 -8.7502 -8.7251 -8.3611 -8.3087 -8.2064 -7.5620 -7.4809 -7.3248 -7.3160 -7.2742 -6.6007 -6.4060 -6.3594 -6.3219 -6.2656 -6.2243 -6.0957 -5.8863 -5.8829 -5.7295 -4.6020 -4.1207 -4.0792 -4.0006 -3.6738 -3.5925 -3.4207 -3.3626 -3.0754 -3.0000 -2.9636 0.1103 0.3898 0.7743 1.4370 1.5081 1.8217 1.8538 2.0160 2.0727 2.3861 3.8452 3.9394 4.1853 4.3253 k = 0.0000 0.2887 0.0000 ( 37055 PWs) bands (ev): -22.7173 -21.3729 -19.4572 -18.9953 -18.8099 -18.3210 -17.9016 -17.6939 -17.0304 -16.4367 -16.2321 -15.9460 -15.6044 -15.3956 -15.2577 -14.9986 -13.8613 -13.7956 -13.4091 -12.9578 -12.5669 -12.1818 -12.0235 -11.1611 -10.9956 -10.7592 -10.4115 -10.2262 -9.8289 -9.5022 -9.3170 -9.2359 -8.8320 -8.7806 -8.6864 -7.9898 -7.8160 -7.7448 -7.6605 -7.6162 -7.3046 -7.0683 -6.9363 -6.8455 -6.6589 -6.6480 -6.4683 -6.3442 -6.0368 -5.9792 -5.8838 -5.6011 -5.3932 -5.0380 -4.5387 -4.4404 -4.2728 -3.8946 -3.6861 -3.5676 -3.2568 -3.0700 -2.6283 -2.4534 0.0178 0.4141 0.8189 0.9167 1.3547 1.5799 1.6723 2.5074 2.8384 3.0535 3.4710 3.9439 3.9525 3.9920 k = 0.0000-0.5774 0.0000 ( 37090 PWs) bands (ev): -22.7161 -21.3855 -19.3690 -19.1564 -18.8080 -18.1301 -17.7699 -17.6723 -17.0473 -16.9531 -16.2397 -16.1795 -15.6677 -15.5024 -14.8345 -14.3897 -13.9703 -13.3332 -13.2236 -13.0555 -12.9342 -12.6665 -11.8029 -11.6892 -11.1591 -10.7376 -10.2021 -10.1329 -10.1077 -9.8716 -9.3784 -9.0144 -8.7343 -8.4071 -8.1630 -7.8325 -7.7758 -7.6437 -7.5756 -7.5195 -7.2449 -7.2105 -7.1000 -7.0500 -7.0318 -6.7291 -6.4597 -6.1198 -6.0009 -5.6833 -5.4191 -5.3520 -5.3031 -5.2997 -4.9806 -4.7238 -4.5783 -4.5444 -3.7569 -3.6360 -3.2923 -3.0928 -2.1624 -1.8852 -0.3643 0.0552 0.7384 0.9505 1.3805 1.4833 2.5168 2.7674 2.8114 2.9408 3.7781 3.8407 3.8738 3.9844 k = 0.2500-0.7217 0.0000 ( 37069 PWs) bands (ev): -22.7175 -21.3860 -19.3466 -19.2336 -18.5516 -18.4713 -17.8527 -17.1991 -17.1693 -16.8833 -16.5665 -16.3295 -15.5568 -15.1097 -14.8952 -14.3503 -14.0294 -13.8990 -13.2491 -13.0582 -12.6107 -12.2691 -11.8979 -11.4805 -11.2816 -11.1680 -10.6533 -10.0267 -9.8583 -9.6133 -9.2026 -8.7339 -8.7108 -8.5327 -8.2962 -8.1999 -7.8062 -7.7687 -7.6122 -7.3952 -7.2957 -7.2504 -7.0921 -6.8180 -6.7902 -6.6492 -6.2971 -6.2723 -6.2125 -5.9790 -5.3920 -5.3389 -5.2691 -5.0029 -4.8884 -4.7337 -4.6152 -4.3383 -4.1049 -3.9740 -3.0919 -2.7239 -2.5288 -1.6495 -0.5091 0.1613 0.5833 0.6812 1.5693 2.0816 2.3352 2.7438 2.7723 3.1693 3.1827 3.3265 3.7220 4.2017 k =-0.2500 0.1443 0.0000 ( 37055 PWs) bands (ev): -22.7184 -21.3626 -19.5651 -19.0242 -18.5239 -18.4389 -17.8724 -17.5672 -17.2239 -16.5818 -16.3006 -15.9984 -15.3447 -15.3116 -15.1691 -15.1327 -13.8555 -13.8178 -13.2993 -12.8963 -12.7005 -12.1428 -12.1036 -11.3202 -11.0833 -10.6471 -10.4791 -10.1710 -9.7354 -9.4238 -9.3149 -9.1751 -8.7973 -8.7870 -8.7568 -8.0354 -7.8804 -7.6959 -7.5017 -7.4577 -7.3818 -7.3611 -7.0486 -6.8630 -6.6168 -6.5656 -6.4342 -6.2124 -6.1430 -5.9346 -5.9235 -5.6097 -5.3966 -4.8764 -4.6857 -4.4693 -4.2323 -4.0205 -3.7089 -3.5885 -3.0826 -3.0635 -2.5537 -2.5502 0.0552 0.3060 0.8609 0.9293 1.3051 1.6358 1.7213 2.5049 2.8445 2.9602 3.4676 3.9493 3.9547 4.1642 k = 0.2500 0.1443 0.0000 ( 37055 PWs) bands (ev): -22.7173 -21.3729 -19.4572 -18.9953 -18.8099 -18.3210 -17.9016 -17.6939 -17.0304 -16.4367 -16.2321 -15.9460 -15.6044 -15.3956 -15.2577 -14.9985 -13.8613 -13.7956 -13.4091 -12.9578 -12.5669 -12.1818 -12.0235 -11.1611 -10.9956 -10.7592 -10.4115 -10.2262 -9.8289 -9.5022 -9.3170 -9.2359 -8.8320 -8.7806 -8.6864 -7.9898 -7.8160 -7.7447 -7.6605 -7.6162 -7.3046 -7.0683 -6.9363 -6.8455 -6.6589 -6.6480 -6.4683 -6.3442 -6.0368 -5.9792 -5.8838 -5.6011 -5.3932 -5.0380 -4.5387 -4.4404 -4.2728 -3.8946 -3.6861 -3.5676 -3.2568 -3.0701 -2.6282 -2.4534 0.0178 0.4141 0.8189 0.9168 1.3547 1.5799 1.6723 2.5074 2.8384 3.0535 3.4710 3.9439 3.9525 3.9920 k = 0.5000-0.2887 0.0000 ( 37090 PWs) bands (ev): -22.7181 -21.3659 -19.5983 -19.1517 -18.3281 -18.1909 -17.7777 -17.7013 -17.0892 -16.9639 -16.7453 -16.2037 -15.4378 -15.4272 -14.5385 -14.4259 -13.7086 -13.5938 -13.2993 -13.2565 -12.6968 -12.6577 -11.8164 -11.6879 -11.4066 -11.0303 -10.1926 -9.9685 -9.9535 -9.9338 -9.1815 -8.7971 -8.7505 -8.2035 -8.1322 -8.0641 -7.9727 -7.6086 -7.5333 -7.5314 -7.4296 -7.2615 -7.1596 -7.0855 -7.0026 -6.6633 -6.3605 -6.0837 -5.7834 -5.7522 -5.5246 -5.3521 -5.3270 -5.2660 -5.0399 -4.7414 -4.5292 -4.4865 -4.1124 -3.5729 -3.0996 -3.0953 -2.0236 -1.9762 -0.2342 -0.2233 0.6720 1.1826 1.4537 1.5186 2.2044 2.7879 2.9119 2.9612 3.8177 3.8381 3.8491 3.8568 k =-0.5000-0.2887 0.0000 ( 37090 PWs) bands (ev): -22.7161 -21.3855 -19.3690 -19.1564 -18.8080 -18.1301 -17.7699 -17.6723 -17.0473 -16.9531 -16.2397 -16.1795 -15.6677 -15.5024 -14.8345 -14.3897 -13.9703 -13.3332 -13.2236 -13.0555 -12.9341 -12.6665 -11.8029 -11.6892 -11.1591 -10.7376 -10.2021 -10.1329 -10.1077 -9.8716 -9.3784 -9.0144 -8.7343 -8.4071 -8.1630 -7.8325 -7.7758 -7.6438 -7.5756 -7.5195 -7.2449 -7.2105 -7.1000 -7.0500 -7.0317 -6.7291 -6.4597 -6.1198 -6.0009 -5.6833 -5.4191 -5.3520 -5.3031 -5.2997 -4.9806 -4.7238 -4.5783 -4.5444 -3.7569 -3.6359 -3.2923 -3.0928 -2.1624 -1.8852 -0.3643 0.0552 0.7384 0.9505 1.3805 1.4833 2.5168 2.7674 2.8114 2.9408 3.7782 3.8407 3.8738 3.9845 k =-0.2500-0.7217 0.0000 ( 37069 PWs) bands (ev): -22.7187 -21.3758 -19.5264 -19.0787 -18.6943 -18.0693 -17.8907 -17.4060 -17.2518 -16.9506 -16.4558 -16.3195 -15.6771 -15.1064 -14.7402 -14.3467 -13.8946 -13.7319 -13.4978 -13.0964 -12.4691 -12.4159 -12.0386 -11.5160 -11.2172 -11.0326 -10.6614 -10.2767 -9.9692 -9.3288 -9.0573 -8.7421 -8.7263 -8.5131 -8.2450 -8.0766 -7.9434 -7.7104 -7.6919 -7.5178 -7.4463 -7.1796 -7.0374 -6.8853 -6.7599 -6.6073 -6.3811 -6.3028 -6.1998 -5.6309 -5.4390 -5.4052 -5.3144 -4.9969 -4.9788 -4.7602 -4.5719 -4.4203 -4.0455 -3.9725 -3.1105 -2.6949 -2.4978 -1.6446 -0.5190 0.1258 0.5452 0.7284 1.7343 1.8494 2.4826 2.7026 2.7376 3.2044 3.2371 3.3061 3.6412 4.1705 k =-0.5000-0.5774 0.0000 ( 37069 PWs) bands (ev): -22.7187 -21.3758 -19.5264 -19.0787 -18.6943 -18.0693 -17.8907 -17.4060 -17.2518 -16.9506 -16.4558 -16.3195 -15.6771 -15.1064 -14.7402 -14.3467 -13.8946 -13.7319 -13.4978 -13.0964 -12.4691 -12.4159 -12.0386 -11.5160 -11.2172 -11.0326 -10.6614 -10.2767 -9.9692 -9.3288 -9.0573 -8.7421 -8.7263 -8.5131 -8.2450 -8.0766 -7.9434 -7.7104 -7.6919 -7.5178 -7.4463 -7.1796 -7.0374 -6.8853 -6.7599 -6.6073 -6.3811 -6.3028 -6.1998 -5.6309 -5.4390 -5.4052 -5.3144 -4.9969 -4.9788 -4.7602 -4.5719 -4.4203 -4.0455 -3.9725 -3.1105 -2.6950 -2.4978 -1.6446 -0.5190 0.1258 0.5452 0.7284 1.7343 1.8494 2.4826 2.7026 2.7376 3.2044 3.2371 3.3061 3.6413 4.1705 the Fermi energy is 0.0512 ev convergence has been achieved in 21 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 2551.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.79E-11, avg # of iterations = 15.3 Magnetic moment per site: atom: 1 charge: 1.7000 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7008 magn: -0.0001 constr: 0.0000 atom: 3 charge: 1.6700 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6428 magn: -0.0002 constr: 0.0000 atom: 5 charge: 1.6759 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6428 magn: -0.0002 constr: 0.0000 atom: 7 charge: 1.6700 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7008 magn: -0.0001 constr: 0.0000 atom: 9 charge: 1.6884 magn: -0.0000 constr: 0.0000 atom: 10 charge: 1.6320 magn: 0.0000 constr: 0.0000 atom: 11 charge: 2.6202 magn: -0.0002 constr: 0.0000 atom: 12 charge: 1.6204 magn: 0.0002 constr: 0.0000 atom: 13 charge: 2.6202 magn: -0.0002 constr: 0.0000 atom: 14 charge: 1.6320 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.6884 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6893 magn: 0.0001 constr: 0.0000 atom: 17 charge: 1.6770 magn: -0.0001 constr: 0.0000 atom: 18 charge: 1.6931 magn: 0.0001 constr: 0.0000 atom: 19 charge: 1.6708 magn: -0.0002 constr: 0.0000 atom: 20 charge: 1.6931 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.6770 magn: -0.0001 constr: 0.0000 atom: 22 charge: 1.6944 magn: 0.0001 constr: 0.0000 atom: 23 charge: 1.7003 magn: -0.0001 constr: 0.0000 atom: 24 charge: 1.6944 magn: 0.0001 constr: 0.0000 atom: 25 charge: 1.6906 magn: -0.0001 constr: 0.0000 atom: 26 charge: 1.6973 magn: 0.0001 constr: 0.0000 atom: 27 charge: 1.6671 magn: -0.0001 constr: 0.0000 atom: 28 charge: 1.6963 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.6929 magn: -0.0001 constr: 0.0000 atom: 30 charge: 1.6854 magn: 0.0001 constr: 0.0000 atom: 31 charge: 1.6929 magn: -0.0001 constr: 0.0000 atom: 32 charge: 1.6963 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 42665.7 secs iteration # 2 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.29E-06, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 1.6944 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.6959 magn: -0.0002 constr: 0.0000 atom: 3 charge: 1.6641 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6375 magn: -0.0002 constr: 0.0000 atom: 5 charge: 1.6692 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6375 magn: -0.0002 constr: 0.0000 atom: 7 charge: 1.6641 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.6959 magn: -0.0002 constr: 0.0000 atom: 9 charge: 1.6824 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6256 magn: -0.0000 constr: 0.0000 atom: 11 charge: 2.6176 magn: -0.0002 constr: 0.0000 atom: 12 charge: 1.6112 magn: 0.0002 constr: 0.0000 atom: 13 charge: 2.6176 magn: -0.0002 constr: 0.0000 atom: 14 charge: 1.6256 magn: -0.0000 constr: 0.0000 atom: 15 charge: 1.6824 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6834 magn: 0.0001 constr: 0.0000 atom: 17 charge: 1.6717 magn: -0.0001 constr: 0.0000 atom: 18 charge: 1.6873 magn: 0.0001 constr: 0.0000 atom: 19 charge: 1.6651 magn: -0.0001 constr: 0.0000 atom: 20 charge: 1.6873 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.6717 magn: -0.0001 constr: 0.0000 atom: 22 charge: 1.6902 magn: 0.0001 constr: 0.0000 atom: 23 charge: 1.6949 magn: -0.0001 constr: 0.0000 atom: 24 charge: 1.6902 magn: 0.0001 constr: 0.0000 atom: 25 charge: 1.6848 magn: -0.0001 constr: 0.0000 atom: 26 charge: 1.6924 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.6613 magn: -0.0001 constr: 0.0000 atom: 28 charge: 1.6917 magn: -0.0000 constr: 0.0000 atom: 29 charge: 1.6870 magn: -0.0001 constr: 0.0000 atom: 30 charge: 1.6794 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.6870 magn: -0.0001 constr: 0.0000 atom: 32 charge: 1.6917 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 52047.8 secs iteration # 3 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.6935 magn: -0.0002 constr: 0.0000 atom: 3 charge: 1.6617 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6343 magn: -0.0002 constr: 0.0000 atom: 5 charge: 1.6672 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6343 magn: -0.0003 constr: 0.0000 atom: 7 charge: 1.6617 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.6935 magn: -0.0002 constr: 0.0000 atom: 9 charge: 1.6805 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6231 magn: -0.0000 constr: 0.0000 atom: 11 charge: 2.6146 magn: -0.0002 constr: 0.0000 atom: 12 charge: 1.6093 magn: 0.0001 constr: 0.0000 atom: 13 charge: 2.6146 magn: -0.0002 constr: 0.0000 atom: 14 charge: 1.6231 magn: -0.0000 constr: 0.0000 atom: 15 charge: 1.6805 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6815 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.6696 magn: -0.0001 constr: 0.0000 atom: 18 charge: 1.6856 magn: 0.0001 constr: 0.0000 atom: 19 charge: 1.6636 magn: -0.0001 constr: 0.0000 atom: 20 charge: 1.6856 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.6696 magn: -0.0001 constr: 0.0000 atom: 22 charge: 1.6876 magn: 0.0001 constr: 0.0000 atom: 23 charge: 1.6925 magn: -0.0001 constr: 0.0000 atom: 24 charge: 1.6876 magn: 0.0001 constr: 0.0000 atom: 25 charge: 1.6827 magn: -0.0001 constr: 0.0000 atom: 26 charge: 1.6902 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.6592 magn: -0.0001 constr: 0.0000 atom: 28 charge: 1.6893 magn: -0.0000 constr: 0.0000 atom: 29 charge: 1.6850 magn: -0.0001 constr: 0.0000 atom: 30 charge: 1.6777 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.6850 magn: -0.0000 constr: 0.0000 atom: 32 charge: 1.6893 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 62388.6 secs iteration # 4 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 1.6913 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.6927 magn: -0.0002 constr: 0.0000 atom: 3 charge: 1.6611 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6334 magn: -0.0003 constr: 0.0000 atom: 5 charge: 1.6668 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6334 magn: -0.0003 constr: 0.0000 atom: 7 charge: 1.6611 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.6927 magn: -0.0002 constr: 0.0000 atom: 9 charge: 1.6798 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6222 magn: -0.0000 constr: 0.0000 atom: 11 charge: 2.6135 magn: -0.0003 constr: 0.0000 atom: 12 charge: 1.6087 magn: 0.0001 constr: 0.0000 atom: 13 charge: 2.6135 magn: -0.0002 constr: 0.0000 atom: 14 charge: 1.6222 magn: -0.0000 constr: 0.0000 atom: 15 charge: 1.6798 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6809 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.6687 magn: -0.0001 constr: 0.0000 atom: 18 charge: 1.6849 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.6629 magn: -0.0001 constr: 0.0000 atom: 20 charge: 1.6849 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.6687 magn: -0.0001 constr: 0.0000 atom: 22 charge: 1.6865 magn: 0.0001 constr: 0.0000 atom: 23 charge: 1.6917 magn: -0.0001 constr: 0.0000 atom: 24 charge: 1.6865 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.6820 magn: -0.0001 constr: 0.0000 atom: 26 charge: 1.6893 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.6585 magn: -0.0001 constr: 0.0000 atom: 28 charge: 1.6883 magn: -0.0000 constr: 0.0000 atom: 29 charge: 1.6843 magn: -0.0000 constr: 0.0000 atom: 30 charge: 1.6771 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.6843 magn: -0.0000 constr: 0.0000 atom: 32 charge: 1.6883 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 72182.4 secs iteration # 5 ecut= 50.00 Ry beta=0.20 Davidson diagonalization with overlap