Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Jan2015 at 14: 7: 3 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.php Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Waiting for input... Reading input from standard input Presently no symmetry can be used with electric field file Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized file Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 29 8 14006 3523 520 Max 73 30 9 14027 3566 533 Sum 4651 1865 519 897047 227007 33739 bravais-lattice index = 0 lattice parameter (alat) = 1.8904 a.u. unit-cell volume = 8110.6782 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 3 number of electrons = 396.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 350.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.0400 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 1000 celldm(1)= 1.890359 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) = ( 8.077300 0.000000 0.000000 ) a(2) = ( 0.000000 5.782200 0.000000 ) a(3) = ( 0.000000 0.000000 25.707800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.123804 0.000000 0.000000 ) b(2) = ( 0.000000 0.172945 0.000000 ) b(3) = ( 0.000000 0.000000 0.038899 ) PseudoPot. # 1 for Co read from file: /lustre/home/pati/dibyajyoti/pseudo/Co.pbe-nd-rrkjus.UPF MD5 check sum: 3e47a84addf5e975e0edeaeee2a73f59 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 961 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /lustre/home/pati/dibyajyoti/pseudo/Co.pbe-nd-rrkjus.UPF MD5 check sum: 3e47a84addf5e975e0edeaeee2a73f59 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 961 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /lustre/home/pati/dibyajyoti/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co1 9.00 58.93320 Co( 1.00) Co2 9.00 58.93320 Co( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Co1 0.500 Co2 -0.500 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Co1 2 5.9000 0.0000 0.0000 0.0000 Co2 2 5.9000 0.0000 0.0000 0.0000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Co1 tau( 1) = ( 0.7666247 -0.0007194 0.1918902 ) 2 Co1 tau( 2) = ( 1.0701857 -0.0007209 5.8432068 ) 3 Co1 tau( 3) = ( 5.2123141 2.8903601 8.5956697 ) 4 Co1 tau( 4) = ( 5.0249535 2.8904916 2.8586557 ) 5 Co1 tau( 5) = ( 3.0552049 2.8903885 5.8438520 ) 6 Co1 tau( 6) = ( 7.1823354 -0.0006101 2.8605844 ) 7 Co1 tau( 7) = ( 6.9870222 -0.0007163 8.5963142 ) 8 Co1 tau( 8) = ( 3.3659446 2.8904130 0.1929639 ) 9 Co2 tau( 9) = ( 4.0699884 -0.0006480 4.2993133 ) 10 Co2 tau( 10) = ( 3.9774519 -0.0007080 10.0733157 ) 11 Co2 tau( 11) = ( 0.0568412 2.8904400 1.2169534 ) 12 Co2 tau( 12) = ( 0.0498409 2.8903412 7.2596763 ) 13 Co2 tau( 13) = ( 0.1415291 2.8903797 10.0714828 ) 14 Co2 tau( 14) = ( 4.0744215 -0.0006528 1.2174870 ) 15 Co2 tau( 15) = ( 4.0740660 -0.0007561 7.2605536 ) 16 Co1 tau( 16) = ( 2.0646422 4.3360386 2.8519723 ) 17 Co1 tau( 17) = ( 6.1012819 1.4448183 5.7207938 ) 18 Co1 tau( 18) = ( 6.1012802 4.3358832 5.7207991 ) 19 Co1 tau( 19) = ( 2.0646623 1.4450171 2.8519702 ) 20 Co1 tau( 20) = ( 2.0609376 4.3358387 8.8952918 ) 21 Co2 tau( 21) = ( 0.0571298 2.8904542 4.2988905 ) 22 Co1 tau( 22) = ( 6.1049382 1.4445522 -0.0053086 ) 23 Co1 tau( 23) = ( 2.0609241 1.4447904 8.8953008 ) 24 Co1 tau( 24) = ( 6.1049652 4.3362691 -0.0053143 ) 25 O tau( 25) = ( 2.1126527 -0.0006295 1.4922520 ) 26 O tau( 26) = ( 2.1561031 -0.0008070 7.4846269 ) 27 O tau( 27) = ( 6.1615354 2.8903539 4.4336012 ) 28 O tau( 28) = ( 6.1594187 2.8903970 1.3459780 ) 29 O tau( 29) = ( 2.1071401 -0.0005731 4.1909532 ) 30 O tau( 30) = ( 2.1548811 -0.0008053 10.1770726 ) 31 O tau( 31) = ( 4.3132952 1.3673696 8.8593931 ) 32 O tau( 32) = ( 8.0373489 4.2596247 5.7672531 ) 33 O tau( 33) = ( 3.9683653 1.3343420 2.8241314 ) 34 O tau( 34) = ( 8.0373428 1.5210897 5.7672126 ) 35 O tau( 35) = ( 4.3133271 4.4133489 8.8594477 ) 36 O tau( 36) = ( 1.9678349 2.8903131 7.4844715 ) 37 O tau( 37) = ( 6.0426707 -0.0007328 4.4337902 ) 38 O tau( 38) = ( 6.0497585 -0.0006971 1.3467921 ) 39 O tau( 39) = ( 6.0253714 -0.0007540 6.9974599 ) 40 O tau( 40) = ( 2.0201196 2.8905876 4.1910172 ) 41 O tau( 41) = ( 1.9643112 2.8903171 10.1770104 ) 42 O tau( 42) = ( 0.1611174 1.5557512 2.8239720 ) 43 O tau( 43) = ( 4.2585717 4.4222018 -0.1784668 ) 44 O tau( 44) = ( -0.1894896 1.5217777 8.8568073 ) 45 O tau( 45) = ( 4.2585352 1.3585973 -0.1784951 ) 46 O tau( 46) = ( 0.1611105 4.2252490 2.8239884 ) 47 O tau( 47) = ( 2.0182810 2.8905395 1.4922681 ) 48 O tau( 48) = ( 4.1652187 4.4121862 5.7678744 ) 49 O tau( 49) = ( -0.1896404 4.2589060 8.8568305 ) 50 O tau( 50) = ( 4.1651956 1.3685456 5.7678969 ) 51 O tau( 51) = ( 6.1758942 2.8903180 6.9975366 ) 52 O tau( 52) = ( 7.9513457 4.2497038 -0.1789281 ) 53 O tau( 53) = ( 3.9683472 4.4466446 2.8241224 ) 54 O tau( 54) = ( 7.9513175 1.5310357 -0.1788771 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.1000 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.0864723 0.0000000), wk = 0.2500000 k( 3) = ( -0.0619019 0.0000000 0.0000000), wk = 0.2500000 k( 4) = ( -0.0619019 -0.0864723 0.0000000), wk = 0.2500000 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( 0.0000000 -0.0864723 0.0000000), wk = 0.2500000 k( 7) = ( -0.0619019 0.0000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.0619019 -0.0864723 0.0000000), wk = 0.2500000 Dense grid: 897047 G-vectors FFT dimensions: ( 96, 72, 300) Smooth grid: 227007 G-vectors FFT dimensions: ( 60, 45, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 455, 250) Atomic wavefunctions 1.83 Mb ( 455, 264) NL pseudopotentials 4.67 Mb ( 455, 672) Each V/rho on FFT grid 1.05 Mb ( 34560, 2) Each G-vector array 0.11 Mb ( 14019) G-vector shells 0.05 Mb ( 7046) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.94 Mb ( 455, 1000) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 2.56 Mb ( 672, 250) Arrays for rho mixing 4.22 Mb ( 34560, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000308 Check: negative starting charge=(component2): -0.000229 starting charge 395.98753, renormalised to 396.00000 negative rho (up, down): 0.308E-03 0.229E-03 Adding external electric field Computed dipole along edir(3) : Dipole 0.0011 Ry au, 0.0029 Debye Dipole field 0.0000 Ry au Potential amp. -0.0002 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.0011 Ry au, 0.0029 Debye Dipole field 0.0000 Ry au Potential amp. -0.0002 Ry Total length 43.7373 bohr Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 5.90000000 alpha( 1) = 0.00000000 U( 2) = 5.90000000 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 2 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 4 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 5 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 6 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 7 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 8 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 atomic mag. moment = 3.000000 atom 9 Tr[ns(na)] (up, down, total) = 2.00000 5.00000 7.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -3.000000 atom 10 Tr[ns(na)] (up, down, total) = 2.00000 5.00000 7.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -3.000000 atom 11 Tr[ns(na)] (up, down, total) = 2.00000 5.00000 7.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -3.000000 atom 12 Tr[ns(na)] (up, down, total) = 2.00000 5.00000 7.00000 spin 1 eigenvalues: 0.400 0.400 0.400 0.400 0.400 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.000 0.400 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 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-3.163852 atom 22 Tr[ns(na)] (up, down, total) = 4.97260 1.91231 6.88490 spin 1 eigenvalues: 0.982 0.997 0.997 0.998 1.000 eigenvectors: 0.158 0.000 0.000 0.007 0.835 0.000 0.007 0.992 0.000 0.000 0.000 0.992 0.007 0.000 0.000 0.828 0.000 0.000 0.027 0.145 0.014 0.000 0.000 0.966 0.020 occupations: 0.997 -0.000 -0.000 0.006 0.001 -0.000 0.997 -0.000 -0.000 0.000 -0.000 -0.000 0.997 0.000 -0.000 0.006 -0.000 0.000 0.985 -0.002 0.001 0.000 -0.000 -0.002 0.998 spin 2 eigenvalues: 0.327 0.327 0.370 0.427 0.461 eigenvectors: 0.007 0.650 0.000 0.002 0.341 0.087 0.001 0.912 0.000 0.000 0.902 0.010 0.088 0.000 0.000 0.004 0.320 0.000 0.033 0.644 0.000 0.020 0.000 0.965 0.015 occupations: 0.373 -0.000 -0.000 0.062 -0.014 -0.000 0.366 0.012 0.000 -0.000 -0.000 0.012 0.331 0.000 0.000 0.062 0.000 0.000 0.417 0.005 -0.014 -0.000 0.000 0.005 0.426 atomic mag. moment = 3.060288 atom 23 Tr[ns(na)] (up, down, total) = 4.98451 1.86136 6.84586 spin 1 eigenvalues: 0.994 0.997 0.997 0.998 0.999 eigenvectors: 0.169 0.001 0.000 0.000 0.829 0.000 0.159 0.643 0.198 0.000 0.000 0.039 0.160 0.802 0.000 0.608 0.205 0.049 0.000 0.138 0.223 0.597 0.148 0.000 0.033 occupations: 0.998 -0.000 -0.000 0.002 -0.001 -0.000 0.997 -0.001 0.000 -0.000 -0.000 -0.001 0.998 -0.000 0.000 0.002 0.000 -0.000 0.995 0.001 -0.001 -0.000 0.000 0.001 0.996 spin 2 eigenvalues: 0.243 0.281 0.423 0.430 0.484 eigenvectors: 0.000 0.282 0.000 0.462 0.256 0.002 0.000 0.998 0.000 0.000 0.998 0.000 0.002 0.000 0.000 0.000 0.694 0.000 0.280 0.027 0.000 0.025 0.000 0.258 0.718 occupations: 0.402 -0.000 -0.000 0.071 0.036 -0.000 0.422 -0.008 0.000 0.000 -0.000 -0.008 0.244 -0.000 -0.000 0.071 0.000 -0.000 0.328 -0.012 0.036 0.000 -0.000 -0.012 0.465 atomic mag. moment = 3.123153 atom 24 Tr[ns(na)] (up, down, total) = 4.97262 1.91226 6.88488 spin 1 eigenvalues: 0.982 0.997 0.997 0.998 1.000 eigenvectors: 0.158 0.000 0.000 0.007 0.835 0.000 0.008 0.992 0.000 0.000 0.000 0.992 0.008 0.000 0.000 0.828 0.000 0.000 0.027 0.145 0.014 0.000 0.000 0.966 0.020 occupations: 0.997 0.000 0.000 0.006 -0.001 0.000 0.997 0.000 -0.000 0.000 0.000 0.000 0.997 0.000 -0.000 0.006 -0.000 0.000 0.985 0.002 -0.001 0.000 -0.000 0.002 0.997 spin 2 eigenvalues: 0.327 0.327 0.370 0.427 0.461 eigenvectors: 0.008 0.649 0.000 0.002 0.341 0.088 0.001 0.911 0.000 0.000 0.901 0.010 0.089 0.000 0.000 0.004 0.320 0.000 0.033 0.644 0.000 0.020 0.000 0.965 0.015 occupations: 0.373 -0.000 0.000 0.062 0.014 -0.000 0.366 -0.012 0.000 -0.000 0.000 -0.012 0.331 -0.000 -0.000 0.062 0.000 -0.000 0.417 -0.005 0.014 -0.000 -0.000 -0.005 0.426 atomic mag. moment = 3.060355 N of occupied +U levels = 161.3633531 --- exit write_ns --- negative rho (up, down): 0.251E-03 0.178E-03 Adding external electric field Computed dipole along edir(3) : Dipole 0.2894 Ry au, 0.7355 Debye Dipole field 0.0004 Ry au Potential amp. -0.0392 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2894 Ry au, 0.7355 Debye Dipole field 0.0004 Ry au Potential amp. -0.0392 Ry Total length 43.7373 bohr total cpu time spent up to now is 25.8 secs total energy = -2741.17195056 Ry Harris-Foulkes estimate = -2743.83402175 Ry estimated scf accuracy < 41.21109254 Ry total magnetization = 29.02 Bohr mag/cell absolute magnetization = 87.07 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.800E-03 0.888E-03 Adding external electric field Computed dipole along edir(3) : Dipole -0.4152 Ry au, -1.0552 Debye Dipole field -0.0006 Ry au Potential amp. 0.0563 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole -0.4152 Ry au, -1.0552 Debye Dipole field -0.0006 Ry au Potential amp. 0.0563 Ry Total length 43.7373 bohr total cpu time spent up to now is 37.2 secs total energy = -2740.38577192 Ry Harris-Foulkes estimate = -2741.74490944 Ry estimated scf accuracy < 42.35711844 Ry total magnetization = 30.81 Bohr mag/cell absolute magnetization = 85.83 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.137E-02 0.163E-02 Adding external electric field Computed dipole along edir(3) : Dipole 0.4293 Ry au, 1.0912 Debye Dipole field 0.0007 Ry au Potential amp. -0.0582 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.4293 Ry au, 1.0912 Debye Dipole field 0.0007 Ry au Potential amp. -0.0582 Ry Total length 43.7373 bohr total cpu time spent up to now is 48.4 secs total energy = -2735.21606689 Ry Harris-Foulkes estimate = -2740.89421803 Ry estimated scf accuracy < 68.04537437 Ry total magnetization = 27.93 Bohr mag/cell absolute magnetization = 84.80 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.620E-02 0.672E-02 Adding external electric field Computed dipole along edir(3) : Dipole 0.1862 Ry au, 0.4732 Debye Dipole field 0.0003 Ry au Potential amp. -0.0252 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.1862 Ry au, 0.4732 Debye Dipole field 0.0003 Ry au Potential amp. -0.0252 Ry Total length 43.7373 bohr total cpu time spent up to now is 60.8 secs total energy = -2732.86524517 Ry Harris-Foulkes estimate = -2736.83253938 Ry estimated scf accuracy < 38.35448024 Ry total magnetization = 28.83 Bohr mag/cell absolute magnetization = 83.19 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 9.69E-03, avg # of iterations = 1.1 negative rho (up, down): 0.593E-02 0.731E-02 Adding external electric field Computed dipole along edir(3) : Dipole 0.2560 Ry au, 0.6507 Debye Dipole field 0.0004 Ry au Potential amp. -0.0347 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2560 Ry au, 0.6507 Debye Dipole field 0.0004 Ry au Potential amp. -0.0347 Ry Total length 43.7373 bohr total cpu time spent up to now is 72.2 secs total energy = -2734.45648924 Ry Harris-Foulkes estimate = -2734.92125292 Ry estimated scf accuracy < 27.40603646 Ry total magnetization = 19.78 Bohr mag/cell absolute magnetization = 72.02 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 6.92E-03, avg # of iterations = 1.0 negative rho (up, down): 0.528E-02 0.609E-02 Adding external electric field Computed dipole along edir(3) : Dipole 0.2806 Ry au, 0.7132 Debye Dipole field 0.0004 Ry au Potential amp. -0.0380 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2806 Ry au, 0.7132 Debye Dipole field 0.0004 Ry au Potential amp. -0.0380 Ry Total length 43.7373 bohr total cpu time spent up to now is 83.9 secs total energy = -2733.51602807 Ry Harris-Foulkes estimate = -2734.64496727 Ry estimated scf accuracy < 19.48383110 Ry total magnetization = 23.23 Bohr mag/cell absolute magnetization = 72.47 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 1.0 negative rho (up, down): 0.560E-02 0.568E-02 Adding external electric field Computed dipole along edir(3) : Dipole 0.2802 Ry au, 0.7121 Debye Dipole field 0.0004 Ry au Potential amp. -0.0380 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2802 Ry au, 0.7121 Debye Dipole field 0.0004 Ry au Potential amp. -0.0380 Ry Total length 43.7373 bohr total cpu time spent up to now is 95.2 secs total energy = -2734.40763002 Ry Harris-Foulkes estimate = -2734.39525573 Ry estimated scf accuracy < 4.09422489 Ry total magnetization = 29.62 Bohr mag/cell absolute magnetization = 77.67 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 1.5 negative rho (up, down): 0.599E-02 0.574E-02 Adding external electric field Computed dipole along edir(3) : Dipole 0.2692 Ry au, 0.6843 Debye Dipole field 0.0004 Ry au Potential amp. -0.0365 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2692 Ry au, 0.6843 Debye Dipole field 0.0004 Ry au Potential amp. -0.0365 Ry Total length 43.7373 bohr total cpu time spent up to now is 108.4 secs total energy = -2734.57773877 Ry Harris-Foulkes estimate = -2734.48020578 Ry estimated scf accuracy < 5.76604379 Ry total magnetization = 28.95 Bohr mag/cell absolute magnetization = 75.91 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 1.0 negative rho (up, down): 0.123E-01 0.128E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3411 Ry au, 0.8669 Debye Dipole field 0.0005 Ry au Potential amp. -0.0462 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3411 Ry au, 0.8669 Debye Dipole field 0.0005 Ry au Potential amp. -0.0462 Ry Total length 43.7373 bohr total cpu time spent up to now is 119.7 secs total energy = -2734.82159572 Ry Harris-Foulkes estimate = -2734.59236684 Ry estimated scf accuracy < 5.47709092 Ry total magnetization = 28.58 Bohr mag/cell absolute magnetization = 74.94 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.1 negative rho (up, down): 0.169E-01 0.184E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3892 Ry au, 0.9891 Debye Dipole field 0.0006 Ry au Potential amp. -0.0527 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3892 Ry au, 0.9891 Debye Dipole field 0.0006 Ry au Potential amp. -0.0527 Ry Total length 43.7373 bohr total cpu time spent up to now is 134.9 secs total energy = -2734.87947015 Ry Harris-Foulkes estimate = -2734.91502407 Ry estimated scf accuracy < 4.09077896 Ry total magnetization = 26.49 Bohr mag/cell absolute magnetization = 70.74 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 1.9 negative rho (up, down): 0.130E-01 0.141E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3778 Ry au, 0.9603 Debye Dipole field 0.0006 Ry au Potential amp. -0.0512 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3778 Ry au, 0.9603 Debye Dipole field 0.0006 Ry au Potential amp. -0.0512 Ry Total length 43.7373 bohr total cpu time spent up to now is 147.3 secs total energy = -2734.94510447 Ry Harris-Foulkes estimate = -2735.05410943 Ry estimated scf accuracy < 1.54457683 Ry total magnetization = 24.83 Bohr mag/cell absolute magnetization = 69.48 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.6 negative rho (up, down): 0.164E-01 0.182E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.4150 Ry au, 1.0548 Debye Dipole field 0.0006 Ry au Potential amp. -0.0562 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.4150 Ry au, 1.0548 Debye Dipole field 0.0006 Ry au Potential amp. -0.0562 Ry Total length 43.7373 bohr total cpu time spent up to now is 160.6 secs total energy = -2735.14787388 Ry Harris-Foulkes estimate = -2734.97762341 Ry estimated scf accuracy < 0.81644651 Ry total magnetization = 25.54 Bohr mag/cell absolute magnetization = 71.37 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.5 negative rho (up, down): 0.292E-01 0.351E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3254 Ry au, 0.8272 Debye Dipole field 0.0005 Ry au Potential amp. -0.0441 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3254 Ry au, 0.8272 Debye Dipole field 0.0005 Ry au Potential amp. -0.0441 Ry Total length 43.7373 bohr total cpu time spent up to now is 176.2 secs total energy = -2735.51761283 Ry Harris-Foulkes estimate = -2735.15967995 Ry estimated scf accuracy < 0.71822451 Ry total magnetization = 25.08 Bohr mag/cell absolute magnetization = 70.19 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.9 negative rho (up, down): 0.296E-01 0.361E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3298 Ry au, 0.8384 Debye Dipole field 0.0005 Ry au Potential amp. -0.0447 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3298 Ry au, 0.8384 Debye Dipole field 0.0005 Ry au Potential amp. -0.0447 Ry Total length 43.7373 bohr total cpu time spent up to now is 190.5 secs total energy = -2735.63237714 Ry Harris-Foulkes estimate = -2735.57861351 Ry estimated scf accuracy < 0.76932637 Ry total magnetization = 24.88 Bohr mag/cell absolute magnetization = 68.49 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.8 negative rho (up, down): 0.350E-01 0.438E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.2670 Ry au, 0.6786 Debye Dipole field 0.0004 Ry au Potential amp. -0.0362 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2670 Ry au, 0.6786 Debye Dipole field 0.0004 Ry au Potential amp. -0.0362 Ry Total length 43.7373 bohr total cpu time spent up to now is 202.9 secs total energy = -2735.79245393 Ry Harris-Foulkes estimate = -2735.64521018 Ry estimated scf accuracy < 0.48176605 Ry total magnetization = 24.19 Bohr mag/cell absolute magnetization = 67.84 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 negative rho (up, down): 0.354E-01 0.450E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.2401 Ry au, 0.6102 Debye Dipole field 0.0004 Ry au Potential amp. -0.0325 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2401 Ry au, 0.6102 Debye Dipole field 0.0004 Ry au Potential amp. -0.0325 Ry Total length 43.7373 bohr total cpu time spent up to now is 214.2 secs total energy = -2735.87620485 Ry Harris-Foulkes estimate = -2735.80610586 Ry estimated scf accuracy < 0.36155108 Ry total magnetization = 23.86 Bohr mag/cell absolute magnetization = 67.42 Bohr mag/cell iteration # 17 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 9.13E-05, avg # of iterations = 1.0 negative rho (up, down): 0.365E-01 0.469E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.2357 Ry au, 0.5991 Debye Dipole field 0.0004 Ry au Potential amp. -0.0319 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2357 Ry au, 0.5991 Debye Dipole field 0.0004 Ry au Potential amp. -0.0319 Ry Total length 43.7373 bohr total cpu time spent up to now is 225.4 secs total energy = -2735.94941253 Ry Harris-Foulkes estimate = -2735.88306551 Ry estimated scf accuracy < 0.34106162 Ry total magnetization = 23.51 Bohr mag/cell absolute magnetization = 67.13 Bohr mag/cell iteration # 18 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 8.61E-05, avg # of iterations = 1.0 negative rho (up, down): 0.396E-01 0.516E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.2581 Ry au, 0.6561 Debye Dipole field 0.0004 Ry au Potential amp. -0.0350 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2581 Ry au, 0.6561 Debye Dipole field 0.0004 Ry au Potential amp. -0.0350 Ry Total length 43.7373 bohr total cpu time spent up to now is 236.7 secs total energy = -2736.05049767 Ry Harris-Foulkes estimate = -2735.95337711 Ry estimated scf accuracy < 0.29511626 Ry total magnetization = 23.32 Bohr mag/cell absolute magnetization = 66.91 Bohr mag/cell iteration # 19 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 1.0 negative rho (up, down): 0.404E-01 0.530E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.2788 Ry au, 0.7086 Debye Dipole field 0.0004 Ry au Potential amp. -0.0378 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2788 Ry au, 0.7086 Debye Dipole field 0.0004 Ry au Potential amp. -0.0378 Ry Total length 43.7373 bohr total cpu time spent up to now is 248.0 secs total energy = -2736.12646665 Ry Harris-Foulkes estimate = -2736.06189679 Ry estimated scf accuracy < 0.26434121 Ry total magnetization = 22.97 Bohr mag/cell absolute magnetization = 66.45 Bohr mag/cell iteration # 20 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 1.0 negative rho (up, down): 0.414E-01 0.548E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.2910 Ry au, 0.7397 Debye Dipole field 0.0005 Ry au Potential amp. -0.0394 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.2910 Ry au, 0.7397 Debye Dipole field 0.0005 Ry au Potential amp. -0.0394 Ry Total length 43.7373 bohr total cpu time spent up to now is 259.3 secs total energy = -2736.19350288 Ry Harris-Foulkes estimate = -2736.13314072 Ry estimated scf accuracy < 0.23161164 Ry total magnetization = 22.89 Bohr mag/cell absolute magnetization = 66.46 Bohr mag/cell iteration # 21 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 1.0 negative rho (up, down): 0.436E-01 0.584E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3531 Ry au, 0.8975 Debye Dipole field 0.0005 Ry au Potential amp. -0.0479 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3531 Ry au, 0.8975 Debye Dipole field 0.0005 Ry au Potential amp. -0.0479 Ry Total length 43.7373 bohr total cpu time spent up to now is 270.6 secs total energy = -2736.28665659 Ry Harris-Foulkes estimate = -2736.19838975 Ry estimated scf accuracy < 0.20731567 Ry total magnetization = 22.67 Bohr mag/cell absolute magnetization = 66.20 Bohr mag/cell iteration # 22 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 1.8 negative rho (up, down): 0.442E-01 0.593E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3446 Ry au, 0.8759 Debye Dipole field 0.0005 Ry au Potential amp. -0.0467 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3446 Ry au, 0.8759 Debye Dipole field 0.0005 Ry au Potential amp. -0.0467 Ry Total length 43.7373 bohr total cpu time spent up to now is 282.8 secs total energy = -2736.33691821 Ry Harris-Foulkes estimate = -2736.30872330 Ry estimated scf accuracy < 0.17666090 Ry total magnetization = 22.22 Bohr mag/cell absolute magnetization = 65.63 Bohr mag/cell iteration # 23 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 1.0 negative rho (up, down): 0.423E-01 0.561E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3105 Ry au, 0.7891 Debye Dipole field 0.0005 Ry au Potential amp. -0.0421 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3105 Ry au, 0.7891 Debye Dipole field 0.0005 Ry au Potential amp. -0.0421 Ry Total length 43.7373 bohr total cpu time spent up to now is 294.9 secs total energy = -2736.32197472 Ry Harris-Foulkes estimate = -2736.33811554 Ry estimated scf accuracy < 0.15843377 Ry total magnetization = 22.12 Bohr mag/cell absolute magnetization = 65.43 Bohr mag/cell iteration # 24 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 1.4 negative rho (up, down): 0.437E-01 0.584E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3198 Ry au, 0.8128 Debye Dipole field 0.0005 Ry au Potential amp. -0.0433 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3198 Ry au, 0.8128 Debye Dipole field 0.0005 Ry au Potential amp. -0.0433 Ry Total length 43.7373 bohr total cpu time spent up to now is 306.7 secs total energy = -2736.36881718 Ry Harris-Foulkes estimate = -2736.32398692 Ry estimated scf accuracy < 0.19786723 Ry total magnetization = 22.18 Bohr mag/cell absolute magnetization = 65.36 Bohr mag/cell iteration # 25 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 1.0 negative rho (up, down): 0.441E-01 0.596E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3367 Ry au, 0.8558 Debye Dipole field 0.0005 Ry au Potential amp. -0.0456 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3367 Ry au, 0.8558 Debye Dipole field 0.0005 Ry au Potential amp. -0.0456 Ry Total length 43.7373 bohr total cpu time spent up to now is 317.9 secs total energy = -2736.41760794 Ry Harris-Foulkes estimate = -2736.37298694 Ry estimated scf accuracy < 0.16175640 Ry total magnetization = 22.02 Bohr mag/cell absolute magnetization = 65.23 Bohr mag/cell iteration # 26 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 1.0 negative rho (up, down): 0.427E-01 0.581E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3281 Ry au, 0.8339 Debye Dipole field 0.0005 Ry au Potential amp. -0.0445 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3281 Ry au, 0.8339 Debye Dipole field 0.0005 Ry au Potential amp. -0.0445 Ry Total length 43.7373 bohr total cpu time spent up to now is 329.2 secs total energy = -2736.45154003 Ry Harris-Foulkes estimate = -2736.42261055 Ry estimated scf accuracy < 0.13738661 Ry total magnetization = 21.88 Bohr mag/cell absolute magnetization = 65.17 Bohr mag/cell iteration # 27 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 1.0 negative rho (up, down): 0.409E-01 0.557E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3246 Ry au, 0.8250 Debye Dipole field 0.0005 Ry au Potential amp. -0.0440 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3246 Ry au, 0.8250 Debye Dipole field 0.0005 Ry au Potential amp. -0.0440 Ry Total length 43.7373 bohr total cpu time spent up to now is 340.5 secs total energy = -2736.46659050 Ry Harris-Foulkes estimate = -2736.45432679 Ry estimated scf accuracy < 0.13124712 Ry total magnetization = 21.80 Bohr mag/cell absolute magnetization = 65.11 Bohr mag/cell iteration # 28 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 1.0 negative rho (up, down): 0.419E-01 0.582E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3022 Ry au, 0.7682 Debye Dipole field 0.0005 Ry au Potential amp. -0.0410 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3022 Ry au, 0.7682 Debye Dipole field 0.0005 Ry au Potential amp. -0.0410 Ry Total length 43.7373 bohr total cpu time spent up to now is 351.8 secs total energy = -2736.51116515 Ry Harris-Foulkes estimate = -2736.46697289 Ry estimated scf accuracy < 0.12468570 Ry total magnetization = 21.78 Bohr mag/cell absolute magnetization = 65.08 Bohr mag/cell iteration # 29 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 1.0 negative rho (up, down): 0.388E-01 0.544E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3282 Ry au, 0.8343 Debye Dipole field 0.0005 Ry au Potential amp. -0.0445 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3282 Ry au, 0.8343 Debye Dipole field 0.0005 Ry au Potential amp. -0.0445 Ry Total length 43.7373 bohr total cpu time spent up to now is 363.5 secs total energy = -2736.53081964 Ry Harris-Foulkes estimate = -2736.51841452 Ry estimated scf accuracy < 0.10459683 Ry total magnetization = 21.62 Bohr mag/cell absolute magnetization = 64.81 Bohr mag/cell iteration # 30 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 negative rho (up, down): 0.406E-01 0.576E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3377 Ry au, 0.8583 Debye Dipole field 0.0005 Ry au Potential amp. -0.0458 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3377 Ry au, 0.8583 Debye Dipole field 0.0005 Ry au Potential amp. -0.0458 Ry Total length 43.7373 bohr total cpu time spent up to now is 375.8 secs total energy = -2736.56776169 Ry Harris-Foulkes estimate = -2736.53376732 Ry estimated scf accuracy < 0.08817826 Ry total magnetization = 21.63 Bohr mag/cell absolute magnetization = 64.84 Bohr mag/cell iteration # 31 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.0 negative rho (up, down): 0.402E-01 0.567E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3447 Ry au, 0.8760 Debye Dipole field 0.0005 Ry au Potential amp. -0.0467 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3447 Ry au, 0.8760 Debye Dipole field 0.0005 Ry au Potential amp. -0.0467 Ry Total length 43.7373 bohr total cpu time spent up to now is 387.1 secs total energy = -2736.58358442 Ry Harris-Foulkes estimate = -2736.57329751 Ry estimated scf accuracy < 0.07335187 Ry total magnetization = 21.45 Bohr mag/cell absolute magnetization = 64.62 Bohr mag/cell iteration # 32 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 1.0 negative rho (up, down): 0.376E-01 0.528E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3478 Ry au, 0.8840 Debye Dipole field 0.0005 Ry au Potential amp. -0.0471 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3478 Ry au, 0.8840 Debye Dipole field 0.0005 Ry au Potential amp. -0.0471 Ry Total length 43.7373 bohr total cpu time spent up to now is 398.4 secs total energy = -2736.58399189 Ry Harris-Foulkes estimate = -2736.58432483 Ry estimated scf accuracy < 0.07087512 Ry total magnetization = 21.38 Bohr mag/cell absolute magnetization = 64.52 Bohr mag/cell iteration # 33 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 negative rho (up, down): 0.368E-01 0.517E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3264 Ry au, 0.8296 Debye Dipole field 0.0005 Ry au Potential amp. -0.0442 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3264 Ry au, 0.8296 Debye Dipole field 0.0005 Ry au Potential amp. -0.0442 Ry Total length 43.7373 bohr total cpu time spent up to now is 409.7 secs total energy = -2736.58546517 Ry Harris-Foulkes estimate = -2736.58412339 Ry estimated scf accuracy < 0.07324865 Ry total magnetization = 21.39 Bohr mag/cell absolute magnetization = 64.53 Bohr mag/cell iteration # 34 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 negative rho (up, down): 0.361E-01 0.511E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3365 Ry au, 0.8552 Debye Dipole field 0.0005 Ry au Potential amp. -0.0456 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3365 Ry au, 0.8552 Debye Dipole field 0.0005 Ry au Potential amp. -0.0456 Ry Total length 43.7373 bohr total cpu time spent up to now is 421.4 secs total energy = -2736.59471166 Ry Harris-Foulkes estimate = -2736.58578162 Ry estimated scf accuracy < 0.07530810 Ry total magnetization = 21.43 Bohr mag/cell absolute magnetization = 64.54 Bohr mag/cell iteration # 35 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 negative rho (up, down): 0.343E-01 0.485E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3369 Ry au, 0.8562 Debye Dipole field 0.0005 Ry au Potential amp. -0.0457 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3369 Ry au, 0.8562 Debye Dipole field 0.0005 Ry au Potential amp. -0.0457 Ry Total length 43.7373 bohr total cpu time spent up to now is 432.7 secs total energy = -2736.59596462 Ry Harris-Foulkes estimate = -2736.59548926 Ry estimated scf accuracy < 0.06717419 Ry total magnetization = 21.41 Bohr mag/cell absolute magnetization = 64.59 Bohr mag/cell iteration # 36 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 1.0 negative rho (up, down): 0.326E-01 0.464E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3316 Ry au, 0.8428 Debye Dipole field 0.0005 Ry au Potential amp. -0.0449 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3316 Ry au, 0.8428 Debye Dipole field 0.0005 Ry au Potential amp. -0.0449 Ry Total length 43.7373 bohr total cpu time spent up to now is 444.0 secs total energy = -2736.60691388 Ry Harris-Foulkes estimate = -2736.59600329 Ry estimated scf accuracy < 0.06786622 Ry total magnetization = 21.41 Bohr mag/cell absolute magnetization = 64.60 Bohr mag/cell iteration # 37 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 1.0 negative rho (up, down): 0.316E-01 0.453E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3348 Ry au, 0.8510 Debye Dipole field 0.0005 Ry au Potential amp. -0.0454 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3348 Ry au, 0.8510 Debye Dipole field 0.0005 Ry au Potential amp. -0.0454 Ry Total length 43.7373 bohr total cpu time spent up to now is 456.1 secs total energy = -2736.61889621 Ry Harris-Foulkes estimate = -2736.60746765 Ry estimated scf accuracy < 0.06553089 Ry total magnetization = 21.41 Bohr mag/cell absolute magnetization = 64.61 Bohr mag/cell iteration # 38 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 1.0 negative rho (up, down): 0.306E-01 0.438E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3329 Ry au, 0.8460 Debye Dipole field 0.0005 Ry au Potential amp. -0.0451 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3329 Ry au, 0.8460 Debye Dipole field 0.0005 Ry au Potential amp. -0.0451 Ry Total length 43.7373 bohr total cpu time spent up to now is 467.4 secs total energy = -2736.63281694 Ry Harris-Foulkes estimate = -2736.61968053 Ry estimated scf accuracy < 0.06218775 Ry total magnetization = 21.36 Bohr mag/cell absolute magnetization = 64.58 Bohr mag/cell iteration # 39 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 1.0 negative rho (up, down): 0.295E-01 0.423E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3347 Ry au, 0.8507 Debye Dipole field 0.0005 Ry au Potential amp. -0.0454 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3347 Ry au, 0.8507 Debye Dipole field 0.0005 Ry au Potential amp. -0.0454 Ry Total length 43.7373 bohr total cpu time spent up to now is 478.8 secs total energy = -2736.63468936 Ry Harris-Foulkes estimate = -2736.63309043 Ry estimated scf accuracy < 0.06088883 Ry total magnetization = 21.29 Bohr mag/cell absolute magnetization = 64.52 Bohr mag/cell iteration # 40 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.0 negative rho (up, down): 0.292E-01 0.423E-01 Adding external electric field Computed dipole along edir(3) : Dipole 0.3214 Ry au, 0.8170 Debye Dipole field 0.0005 Ry au Potential amp. -0.0436 Ry Total length 43.7373 bohr Adding external electric field Computed dipole along edir(3) : Dipole 0.3214 Ry au, 0.8170 Debye Dipole field 0.0005 Ry au Potential amp. -0.0436 Ry Total length 43.7373 bohr total cpu time spent up to now is 490.1 secs total energy = -2736.61882706 Ry Harris-Foulkes estimate = -2736.63339930 Ry estimated scf accuracy < 0.05933435 Ry total magnetization = 21.28 Bohr mag/cell absolute magnetization = 64.49 Bohr mag/cell iteration # 41 ecut= 35.00 Ry beta=0.04 Davidson diagonalization with overlap rank 53 in job 1 node28_53016 caused collective abort of all ranks exit status of rank 53: killed by signal 9 rank 48 in job 1 node28_53016 caused collective abort of all ranks exit status of rank 48: killed by signal 9 rank 36 in job 1 node28_53016 caused collective abort of all ranks exit status of rank 36: killed by signal 9 rank 20 in job 1 node28_53016 caused collective abort of all ranks exit status of rank 20: killed by signal 9 rank 8 in job 1 node28_53016 caused collective abort of all ranks exit status of rank 8: killed by signal 9