Program PWSCF v.4.1.1 starts ... Today is 27Jun2010 at 8:52:31 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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... Atomic positions and unit cell read from directory: /home/rajpala/Desktop/mnse1/mnse.save/ Failed to open directory or to read data file! Using input atomic positions and unit cell Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 =216 npp = 216 ncplane = 3600 Planes per process (smooth): nr3s=160 npps= 160 ncplanes= 1600 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 216 1993 284625 160 1003 100669 283 15243 bravais-lattice index = 4 lattice parameter (a_0) = 7.2002 a.u. unit-cell volume = 1272.6648 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 21.00 number of Kohn-Sham states= 15 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 560.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.5000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBE PBE (1434) nstep = 200 celldm(1)= 7.200235 celldm(2)= 0.000000 celldm(3)= 3.936801 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.936801 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.254013 ) PseudoPot. # 1 for Mn read from file Mn.pbe-sp-van.UPF Pseudo is Ultrasoft, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 879 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Se read from file Se.pbe-van.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 821 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 6 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Starting magnetic structure atomic species magnetization Mn 1.000 Se 0.000 6 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Mn tau( 1) = ( 0.4999999 0.2886751 0.4082463 ) 2 Se tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 gaussian broad. (Ry)= 0.0100 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0937500 k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 6) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0937500 k( 7) = ( 0.1250000 0.3608439 0.0000000), wk = 0.1875000 k( 8) = ( 0.1250000 0.5051815 0.0000000), wk = 0.1875000 k( 9) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0937500 k( 10) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0937500 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0937500 k( 14) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0937500 k( 15) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 16) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0937500 k( 17) = ( 0.1250000 0.3608439 0.0000000), wk = 0.1875000 k( 18) = ( 0.1250000 0.5051815 0.0000000), wk = 0.1875000 k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0937500 k( 20) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0937500 G cutoff = 735.3965 ( 284625 G-vectors) FFT grid: ( 60, 60,216) G cutoff = 367.6983 ( 100669 G-vectors) smooth grid: ( 40, 40,160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.91 Mb ( 12711, 15) NL pseudopotentials 5.04 Mb ( 12711, 26) Each V/rho on FFT grid 23.73 Mb ( 777600, 2) Each G-vector array 2.17 Mb ( 284625) G-vector shells 2.17 Mb ( 284625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.64 Mb ( 12711, 60) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.01 Mb ( 26, 15) Arrays for rho mixing 94.92 Mb ( 777600, 8) Cannot read wfc : file not found NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0937500 k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 6) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0937500 k( 7) = ( 0.1250000 0.3608439 0.0000000), wk = 0.1875000 k( 8) = ( 0.1250000 0.5051815 0.0000000), wk = 0.1875000 k( 9) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0937500 k( 10) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0937500 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0937500 k( 14) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0937500 k( 15) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 16) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0937500 k( 17) = ( 0.1250000 0.3608439 0.0000000), wk = 0.1875000 k( 18) = ( 0.1250000 0.5051815 0.0000000), wk = 0.1875000 k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0937500 k( 20) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0937500 Cannot read rho : file not found Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000816 starting charge 20.99944, renormalised to 21.00000 negative rho (up, down): 0.816E-03 0.520E-04 Starting wfc are 17 atomic wfcs total cpu time spent up to now is 83.95 secs per-process dynamical memory: 149.0 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-05, avg # of iterations = 12.5 negative rho (up, down): 0.293E-03 0.237E-03 total cpu time spent up to now is 205.90 secs total energy = -227.22504705 Ry Harris-Foulkes estimate = -222.35232231 Ry estimated scf accuracy < 2.60362517 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.66 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 negative rho (up, down): 0.479E-03 0.451E-03 total cpu time spent up to now is 270.70 secs total energy = -227.84232652 Ry Harris-Foulkes estimate = -227.39405245 Ry estimated scf accuracy < 0.89020222 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.50 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.24E-03, avg # of iterations = 3.3 negative rho (up, down): 0.197E-03 0.205E-03 total cpu time spent up to now is 338.07 secs total energy = -227.96626743 Ry Harris-Foulkes estimate = -227.97479962 Ry estimated scf accuracy < 0.08759379 Ry total magnetization = 4.60 Bohr mag/cell absolute magnetization = 4.79 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 1.9 negative rho (up, down): 0.625E-04 0.905E-04 total cpu time spent up to now is 393.33 secs total energy = -227.96914977 Ry Harris-Foulkes estimate = -227.97183607 Ry estimated scf accuracy < 0.02683315 Ry total magnetization = 4.83 Bohr mag/cell absolute magnetization = 4.90 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 2.3 negative rho (up, down): 0.226E-04 0.587E-04 total cpu time spent up to now is 451.34 secs total energy = -227.97124747 Ry Harris-Foulkes estimate = -227.97181828 Ry estimated scf accuracy < 0.00611121 Ry total magnetization = 4.96 Bohr mag/cell absolute magnetization = 4.99 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 3.6 negative rho (up, down): 0.500E-04 0.101E-03 total cpu time spent up to now is 516.11 secs total energy = -227.97133859 Ry Harris-Foulkes estimate = -227.97244685 Ry estimated scf accuracy < 0.00456698 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 2.2 negative rho (up, down): 0.696E-04 0.125E-03 total cpu time spent up to now is 573.57 secs total energy = -227.97106056 Ry Harris-Foulkes estimate = -227.97163596 Ry estimated scf accuracy < 0.00175375 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.35E-06, avg # of iterations = 3.8 negative rho (up, down): 0.477E-04 0.658E-03 total cpu time spent up to now is 634.55 secs total energy = -227.97156986 Ry Harris-Foulkes estimate = -227.97136835 Ry estimated scf accuracy < 0.00070880 Ry total magnetization = 4.99 Bohr mag/cell absolute magnetization = 5.01 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 4.3 negative rho (up, down): 0.351E-04 0.278E-03 total cpu time spent up to now is 698.59 secs total energy = -227.97141509 Ry Harris-Foulkes estimate = -227.97175272 Ry estimated scf accuracy < 0.00075007 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 3.2 negative rho (up, down): 0.450E-04 0.519E-03 total cpu time spent up to now is 757.19 secs total energy = -227.97154244 Ry Harris-Foulkes estimate = -227.97150054 Ry estimated scf accuracy < 0.00006812 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 4.3 negative rho (up, down): 0.158E-03 0.493E-03 total cpu time spent up to now is 821.21 secs total energy = -227.97156423 Ry Harris-Foulkes estimate = -227.97155938 Ry estimated scf accuracy < 0.00002789 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 3.9 negative rho (up, down): 0.299E-03 0.592E-03 total cpu time spent up to now is 882.76 secs total energy = -227.97156276 Ry Harris-Foulkes estimate = -227.97156737 Ry estimated scf accuracy < 0.00001838 Ry total magnetization = 4.99 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.75E-08, avg # of iterations = 2.5 negative rho (up, down): 0.325E-03 0.600E-03 total cpu time spent up to now is 943.23 secs total energy = -227.97156497 Ry Harris-Foulkes estimate = -227.97156526 Ry estimated scf accuracy < 0.00000206 Ry total magnetization = 4.99 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.81E-09, avg # of iterations = 2.0 negative rho (up, down): 0.344E-03 0.606E-03 total cpu time spent up to now is 1000.09 secs total energy = -227.97156427 Ry Harris-Foulkes estimate = -227.97156517 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 4.99 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell iteration # 15 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.5 negative rho (up, down): 0.320E-03 0.583E-03 total cpu time spent up to now is 1048.37 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -83.5501 -52.3439 -52.2456 -52.2456 -13.3026 -5.6384 -4.8620 -4.8620 -4.5438 -4.5438 -4.3216 -1.6143 -0.7158 -0.7158 1.7036 k = 0.0000 0.1443 0.0000 ( 12633 PWs) bands (ev): -83.5500 -52.3438 -52.2460 -52.2457 -13.2100 -5.4961 -4.9501 -4.8368 -4.5916 -4.5397 -4.2667 -1.4701 -1.3626 -0.8652 1.9589 k = 0.0000 0.2887 0.0000 ( 12593 PWs) bands (ev): -83.5500 -52.3437 -52.2471 -52.2460 -12.9703 -5.2675 -5.0525 -4.8141 -4.6314 -4.4822 -4.2020 -2.4905 -1.2013 -0.9548 2.5739 k = 0.0000 0.4330 0.0000 ( 12558 PWs) bands (ev): -83.5499 -52.3436 -52.2483 -52.2462 -12.7019 -5.4822 -4.9261 -4.8356 -4.5409 -4.3630 -4.1675 -3.0025 -1.5181 -0.5052 2.0814 k = 0.0000-0.5774 0.0000 ( 12558 PWs) bands (ev): -83.5499 -52.3435 -52.2487 -52.2464 -12.5801 -5.6180 -4.9331 -4.8514 -4.5427 -4.2999 -4.1178 -2.9566 -1.6477 -0.4418 1.6609 k = 0.1250 0.2165 0.0000 ( 12605 PWs) bands (ev): -83.5500 -52.3437 -52.2467 -52.2460 -13.0433 -5.2548 -5.0830 -4.8422 -4.6235 -4.5058 -4.2046 -2.1478 -1.2979 -1.0465 2.3869 k = 0.1250 0.3608 0.0000 ( 12590 PWs) bands (ev): -83.5499 -52.3436 -52.2478 -52.2463 -12.7854 -5.3051 -4.9422 -4.8862 -4.6293 -4.4254 -4.1102 -2.8054 -1.7731 -0.5999 2.8561 k = 0.1250 0.5052 0.0000 ( 12573 PWs) bands (ev): -83.5499 -52.3435 -52.2485 -52.2466 -12.5834 -5.4956 -4.9062 -4.8756 -4.5369 -4.4159 -4.0630 -2.9360 -2.0250 -0.3189 1.9166 k = 0.2500 0.4330 0.0000 ( 12616 PWs) bands (ev): -83.5499 -52.3435 -52.2482 -52.2470 -12.5867 -5.3350 -4.9615 -4.8016 -4.6332 -4.4637 -4.0161 -2.8615 -2.4292 -0.2047 2.4648 k = 0.2500 0.5774 0.0000 ( 12556 PWs) bands (ev): -83.5499 -52.3435 -52.2482 -52.2474 -12.4997 -5.3549 -4.9118 -4.8054 -4.5542 -4.5070 -4.1062 -3.0472 -2.3812 0.0207 1.8434 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -78.3923 -47.2832 -47.1981 -47.1981 -13.1698 -4.6421 -2.1508 -2.1508 -1.0226 -0.0898 -0.0898 0.0002 0.9706 0.9706 2.2036 k = 0.0000 0.1443 0.0000 ( 12633 PWs) bands (ev): -78.3923 -47.2831 -47.1988 -47.1983 -13.0800 -4.4938 -2.6506 -2.2114 -0.8285 -0.1537 -0.0828 -0.0439 0.8129 0.9595 2.4498 k = 0.0000 0.2887 0.0000 ( 12593 PWs) bands (ev): -78.3922 -47.2828 -47.2004 -47.1987 -12.8473 -4.1389 -3.5800 -2.3651 -0.7218 -0.2954 -0.0030 -0.0020 0.8973 0.9678 3.0840 k = 0.0000 0.4330 0.0000 ( 12558 PWs) bands (ev): -78.3921 -47.2827 -47.2021 -47.1991 -12.5871 -4.5520 -3.5541 -2.5225 -0.6725 -0.4107 0.1463 0.1781 0.7635 1.3468 3.2632 k = 0.0000-0.5774 0.0000 ( 12558 PWs) bands (ev): -78.3921 -47.2826 -47.2028 -47.1993 -12.4691 -4.8784 -3.3504 -2.5875 -0.5418 -0.4524 0.1914 0.3200 0.6481 1.3564 2.9894 k = 0.1250 0.2165 0.0000 ( 12605 PWs) bands (ev): -78.3922 -47.2829 -47.1998 -47.1986 -12.9182 -4.2311 -3.2885 -2.4040 -0.6553 -0.3114 -0.1258 0.0596 0.7753 0.9943 2.8830 k = 0.1250 0.3608 0.0000 ( 12590 PWs) bands (ev): -78.3922 -47.2827 -47.2014 -47.1992 -12.6680 -4.1974 -3.6739 -2.7153 -0.6327 -0.4129 -0.0183 0.2058 0.7477 1.2490 3.6406 k = 0.1250 0.5052 0.0000 ( 12573 PWs) bands (ev): -78.3921 -47.2826 -47.2024 -47.1997 -12.4721 -4.6890 -3.3646 -2.9229 -0.5969 -0.4310 0.1344 0.3333 0.6776 1.4827 3.2144 k = 0.2500 0.4330 0.0000 ( 12616 PWs) bands (ev): -78.3921 -47.2826 -47.2019 -47.2002 -12.4751 -4.4068 -3.3933 -3.3266 -0.6384 -0.3979 0.0719 0.3423 0.7053 1.5799 3.8820 k = 0.2500 0.5774 0.0000 ( 12556 PWs) bands (ev): -78.3921 -47.2825 -47.2020 -47.2007 -12.3906 -4.4283 -3.6823 -3.2408 -0.6195 -0.3937 0.0763 0.4452 0.7572 1.8008 3.2071 the Fermi energy is -1.1074 ev ! total energy = -227.97156482 Ry Harris-Foulkes estimate = -227.97156436 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -536.00348227 Ry hartree contribution = 266.30574308 Ry xc contribution = -27.25660786 Ry ewald contribution = 68.98332861 Ry smearing contrib. (-TS) = -0.00054639 Ry total magnetization = 4.99 Bohr mag/cell absolute magnetization = 5.02 Bohr mag/cell convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.08911066 atom 2 type 2 force = 0.00000000 0.00000000 0.08911066 Total force = 0.126021 Total SCF correction = 0.000938 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.06 -0.00009712 0.00000000 0.00000000 -14.29 0.00 0.00 0.00000000 -0.00009712 0.00000000 0.00 -14.29 0.00 0.00000000 0.00000000 -0.00021493 0.00 0.00 -31.62 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -227.9715648220 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 1078.62621 a.u.^3 ( 159.83591 Ang^3 ) CELL_PARAMETERS (alat) 0.961977082 0.000000000 0.000000000 -0.480988541 0.833096591 0.000000000 0.000000000 0.000000000 3.605545356 ATOMIC_POSITIONS (crystal) Mn 0.666666600 0.333333330 0.094029448 Se 0.000000000 0.000000000 0.009670552 Writing output data file mnse.save Check: negative starting charge=(component1): -0.000783 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.0000000 0.1500426 0.0000000), wk = 0.0937500 k( 3) = ( -0.0000000 0.3000853 0.0000000), wk = 0.0937500 k( 4) = ( -0.0000000 0.4501279 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 -0.6001705 0.0000000), wk = 0.0468750 k( 6) = ( 0.1299407 0.2250639 0.0000000), wk = 0.0937500 k( 7) = ( 0.1299407 0.3751066 0.0000000), wk = 0.1875000 k( 8) = ( 0.1299407 0.5251492 0.0000000), wk = 0.1875000 k( 9) = ( 0.2598815 0.4501279 0.0000000), wk = 0.0937500 k( 10) = ( 0.2598815 0.6001705 0.0000000), wk = 0.0937500 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( -0.0000000 0.1500426 0.0000000), wk = 0.0937500 k( 13) = ( -0.0000000 0.3000853 0.0000000), wk = 0.0937500 k( 14) = ( -0.0000000 0.4501279 0.0000000), wk = 0.0937500 k( 15) = ( 0.0000000 -0.6001705 0.0000000), wk = 0.0468750 k( 16) = ( 0.1299407 0.2250639 0.0000000), wk = 0.0937500 k( 17) = ( 0.1299407 0.3751066 0.0000000), wk = 0.1875000 k( 18) = ( 0.1299407 0.5251492 0.0000000), wk = 0.1875000 k( 19) = ( 0.2598815 0.4501279 0.0000000), wk = 0.0937500 k( 20) = ( 0.2598815 0.6001705 0.0000000), wk = 0.0937500 Check: negative starting charge=(component1): -0.000186 negative rho (up, down): 0.479E-02 0.522E-02 extrapolated charge 17.22232, renormalised to 21.00000 total cpu time spent up to now is 1212.21 secs per-process dynamical memory: 149.0 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 15.3 negative rho (up, down): 0.172E-02 0.191E-02 total cpu time spent up to now is 1369.61 secs total energy = -214.12454693 Ry Harris-Foulkes estimate = -324.74583578 Ry estimated scf accuracy < 37.49767743 Ry total magnetization = 0.40 Bohr mag/cell absolute magnetization = 0.42 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 negative rho (up, down): 0.120E-01 0.159E-01 total cpu time spent up to now is 1455.55 secs total energy = -229.53593090 Ry Harris-Foulkes estimate = -233.51144393 Ry estimated scf accuracy < 26.40536445 Ry total magnetization = 0.63 Bohr mag/cell absolute magnetization = 0.66 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 negative rho (up, down): 0.278E-01 0.580E-01 total cpu time spent up to now is 1511.43 secs total energy = -224.75550417 Ry Harris-Foulkes estimate = -229.80064444 Ry estimated scf accuracy < 14.95610305 Ry total magnetization = 0.95 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 0.310E-01 0.570E-01 total cpu time spent up to now is 1583.50 secs total energy = -229.17725641 Ry Harris-Foulkes estimate = -228.96957995 Ry estimated scf accuracy < 13.35971572 Ry total magnetization = 0.16 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.280E-01 0.464E-01 total cpu time spent up to now is 1631.48 secs total energy = -228.74945853 Ry Harris-Foulkes estimate = -229.19426317 Ry estimated scf accuracy < 14.91371073 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 negative rho (up, down): 0.177E-01 0.226E-01 total cpu time spent up to now is 1681.12 secs total energy = -227.54677853 Ry Harris-Foulkes estimate = -228.80221172 Ry estimated scf accuracy < 10.54384069 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 negative rho (up, down): 0.159E-01 0.194E-01 total cpu time spent up to now is 1732.04 secs total energy = -227.99177505 Ry Harris-Foulkes estimate = -228.03879763 Ry estimated scf accuracy < 0.66065175 Ry total magnetization = 0.22 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 1.7 negative rho (up, down): 0.144E-01 0.165E-01 total cpu time spent up to now is 1781.10 secs total energy = -227.98249501 Ry Harris-Foulkes estimate = -228.01413918 Ry estimated scf accuracy < 0.50498012 Ry total magnetization = 0.51 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 1.0 negative rho (up, down): 0.126E-01 0.136E-01 total cpu time spent up to now is 1833.26 secs total energy = -227.96360104 Ry Harris-Foulkes estimate = -227.98945212 Ry estimated scf accuracy < 0.35773055 Ry total magnetization = 0.79 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.1 negative rho (up, down): 0.145E-01 0.167E-01 total cpu time spent up to now is 1882.17 secs total energy = -227.97842135 Ry Harris-Foulkes estimate = -227.97361298 Ry estimated scf accuracy < 0.25320517 Ry total magnetization = 1.30 Bohr mag/cell absolute magnetization = 1.36 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.0 negative rho (up, down): 0.757E-02 0.767E-02 total cpu time spent up to now is 1932.47 secs total energy = -227.90540438 Ry Harris-Foulkes estimate = -227.99674978 Ry estimated scf accuracy < 0.41070834 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 0.38 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.4 negative rho (up, down): 0.368E-03 0.354E-03 total cpu time spent up to now is 1988.96 secs total energy = -227.85291354 Ry Harris-Foulkes estimate = -227.92237773 Ry estimated scf accuracy < 0.22518192 Ry total magnetization = -0.61 Bohr mag/cell absolute magnetization = 0.62 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.5 negative rho (up, down): 0.448E-03 0.311E-03 total cpu time spent up to now is 2044.74 secs total energy = -227.88285094 Ry Harris-Foulkes estimate = -227.89306393 Ry estimated scf accuracy < 0.04703807 Ry total magnetization = 0.83 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 2.5 negative rho (up, down): 0.104E-03 0.101E-03 total cpu time spent up to now is 2097.49 secs total energy = -227.88804066 Ry Harris-Foulkes estimate = -227.88990113 Ry estimated scf accuracy < 0.01673968 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 15 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.97E-05, avg # of iterations = 3.8 negative rho (up, down): 0.950E-04 0.916E-04 total cpu time spent up to now is 2151.13 secs total energy = -227.89223164 Ry Harris-Foulkes estimate = -227.89211342 Ry estimated scf accuracy < 0.00919623 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 16 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.3 negative rho (up, down): 0.989E-04 0.890E-04 total cpu time spent up to now is 2202.91 secs total energy = -227.89507131 Ry Harris-Foulkes estimate = -227.89417117 Ry estimated scf accuracy < 0.00490802 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 17 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 3.1 negative rho (up, down): 0.408E-03 0.931E-04 total cpu time spent up to now is 2259.62 secs total energy = -227.89527531 Ry Harris-Foulkes estimate = -227.89800180 Ry estimated scf accuracy < 0.00221096 Ry total magnetization = 0.28 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 18 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 5.0 negative rho (up, down): 0.310E-03 0.917E-04 total cpu time spent up to now is 2321.74 secs total energy = -227.89716884 Ry Harris-Foulkes estimate = -227.89684084 Ry estimated scf accuracy < 0.00184445 Ry total magnetization = 0.34 Bohr mag/cell absolute magnetization = 1.24 Bohr mag/cell iteration # 19 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 1.0 negative rho (up, down): 0.119E-02 0.110E-03 total cpu time spent up to now is 2376.14 secs total energy = -227.89679287 Ry Harris-Foulkes estimate = -227.89720765 Ry estimated scf accuracy < 0.00126422 Ry total magnetization = 0.32 Bohr mag/cell absolute magnetization = 1.22 Bohr mag/cell iteration # 20 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 3.8 negative rho (up, down): 0.594E-03 0.120E-03 total cpu time spent up to now is 2433.80 secs total energy = -227.89750108 Ry Harris-Foulkes estimate = -227.89688603 Ry estimated scf accuracy < 0.00125222 Ry total magnetization = 0.33 Bohr mag/cell absolute magnetization = 1.24 Bohr mag/cell iteration # 21 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.96E-06, avg # of iterations = 3.1 negative rho (up, down): 0.717E-03 0.275E-03 total cpu time spent up to now is 2491.32 secs total energy = -227.89762461 Ry Harris-Foulkes estimate = -227.89763081 Ry estimated scf accuracy < 0.00059907 Ry total magnetization = 0.29 Bohr mag/cell absolute magnetization = 1.20 Bohr mag/cell iteration # 22 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 5.5 negative rho (up, down): 0.128E-02 0.602E-03 total cpu time spent up to now is 2561.50 secs total energy = -227.89788970 Ry Harris-Foulkes estimate = -227.89791851 Ry estimated scf accuracy < 0.00015028 Ry total magnetization = 0.16 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 23 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 5.2 negative rho (up, down): 0.156E-02 0.814E-03 total cpu time spent up to now is 2621.18 secs total energy = -227.89787708 Ry Harris-Foulkes estimate = -227.89793975 Ry estimated scf accuracy < 0.00007298 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 24 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 4.9 negative rho (up, down): 0.138E-02 0.564E-03 total cpu time spent up to now is 2691.74 secs total energy = -227.89799033 Ry Harris-Foulkes estimate = -227.89800174 Ry estimated scf accuracy < 0.00001825 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 25 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 3.5 negative rho (up, down): 0.136E-02 0.530E-03 total cpu time spent up to now is 2756.09 secs total energy = -227.89801860 Ry Harris-Foulkes estimate = -227.89801427 Ry estimated scf accuracy < 0.00000437 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 26 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.1 negative rho (up, down): 0.130E-02 0.491E-03 total cpu time spent up to now is 2820.64 secs total energy = -227.89802304 Ry Harris-Foulkes estimate = -227.89802267 Ry estimated scf accuracy < 0.00000338 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 27 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.1 negative rho (up, down): 0.130E-02 0.496E-03 total cpu time spent up to now is 2878.02 secs total energy = -227.89802249 Ry Harris-Foulkes estimate = -227.89802315 Ry estimated scf accuracy < 0.00000327 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 28 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 negative rho (up, down): 0.131E-02 0.497E-03 total cpu time spent up to now is 2937.35 secs total energy = -227.89802250 Ry Harris-Foulkes estimate = -227.89802254 Ry estimated scf accuracy < 0.00000301 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 29 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 negative rho (up, down): 0.130E-02 0.502E-03 total cpu time spent up to now is 2998.67 secs total energy = -227.89802279 Ry Harris-Foulkes estimate = -227.89802251 Ry estimated scf accuracy < 0.00000308 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 30 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 negative rho (up, down): 0.129E-02 0.490E-03 total cpu time spent up to now is 3053.20 secs total energy = -227.89802245 Ry Harris-Foulkes estimate = -227.89802287 Ry estimated scf accuracy < 0.00000333 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 31 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 negative rho (up, down): 0.133E-02 0.512E-03 total cpu time spent up to now is 3109.54 secs total energy = -227.89802096 Ry Harris-Foulkes estimate = -227.89802256 Ry estimated scf accuracy < 0.00000271 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 32 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.1 negative rho (up, down): 0.135E-02 0.549E-03 total cpu time spent up to now is 3168.96 secs total energy = -227.89801968 Ry Harris-Foulkes estimate = -227.89802154 Ry estimated scf accuracy < 0.00000173 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 33 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.22E-09, avg # of iterations = 2.1 negative rho (up, down): 0.141E-02 0.601E-03 total cpu time spent up to now is 3232.17 secs total energy = -227.89801909 Ry Harris-Foulkes estimate = -227.89802063 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 34 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 1.8 negative rho (up, down): 0.144E-02 0.622E-03 total cpu time spent up to now is 3286.61 secs total energy = -227.89801862 Ry Harris-Foulkes estimate = -227.89801932 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 35 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.3 negative rho (up, down): 0.143E-02 0.615E-03 total cpu time spent up to now is 3332.45 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -79.8559 -48.8959 -48.8959 -48.1360 -14.0011 -4.9521 -3.5535 -3.5535 -1.7437 -1.7437 -0.7694 0.6381 1.1592 1.1592 2.9210 k =-0.0000 0.1500 0.0000 ( 12633 PWs) bands (ev): -79.8558 -48.8971 -48.8962 -48.1359 -13.8909 -4.7952 -3.9039 -3.5542 -1.8046 -1.7411 -0.6088 0.3929 0.9688 1.0210 3.1632 k =-0.0000 0.3001 0.0000 ( 12593 PWs) bands (ev): -79.8557 -48.9000 -48.8969 -48.1354 -13.6036 -4.7398 -4.3427 -3.5749 -1.8793 -1.6864 -0.5924 -0.1779 0.6993 1.3814 3.7899 k =-0.0000 0.4501 0.0000 ( 12558 PWs) bands (ev): -79.8555 -48.9030 -48.8976 -48.1350 -13.2779 -5.5043 -3.9055 -3.6207 -1.7627 -1.5494 -1.0153 -0.2916 0.3634 1.9070 3.8942 k = 0.0000-0.6002 0.0000 ( 12558 PWs) bands (ev): -79.8555 -48.9042 -48.8980 -48.1349 -13.1283 -5.8289 -3.7281 -3.6460 -1.5004 -1.4602 -1.1998 -0.4910 0.2076 1.9889 4.0557 k = 0.1299 0.2251 0.0000 ( 12605 PWs) bands (ev): -79.8557 -48.8990 -48.8968 -48.1356 -13.6914 -4.5166 -4.4264 -3.6140 -1.8457 -1.7244 -0.5000 -0.0829 0.6491 1.2760 3.6052 k = 0.1299 0.3751 0.0000 ( 12590 PWs) bands (ev): -79.8556 -48.9017 -48.8979 -48.1351 -13.3801 -5.1306 -4.0894 -3.7479 -1.8425 -1.5774 -0.8849 -0.2488 0.3018 1.8020 4.2041 k = 0.1299 0.5251 0.0000 ( 12573 PWs) bands (ev): -79.8555 -48.9036 -48.8986 -48.1349 -13.1332 -5.6304 -3.9322 -3.7137 -1.6828 -1.4588 -1.1126 -0.4439 0.1048 2.1430 4.2322 k = 0.2599 0.4501 0.0000 ( 12616 PWs) bands (ev): -79.8555 -48.9027 -48.8995 -48.1349 -13.1381 -5.3403 -4.2890 -3.7281 -1.7989 -1.4473 -1.0709 -0.4302 0.0361 2.3078 4.7474 k = 0.2599 0.6002 0.0000 ( 12556 PWs) bands (ev): -79.8554 -48.9029 -48.9004 -48.1347 -13.0315 -5.3537 -4.5630 -3.6326 -1.7801 -1.5364 -0.8821 -0.5197 -0.0900 2.6046 4.1737 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -79.7241 -48.9234 -48.3148 -48.3148 -13.9848 -5.0128 -3.5120 -3.5120 -1.8034 -0.9137 -0.9137 0.2793 1.1598 1.1598 2.9124 k =-0.0000 0.1500 0.0000 ( 12633 PWs) bands (ev): -79.7240 -48.9232 -48.3160 -48.3151 -13.8744 -4.8499 -3.8646 -3.5182 -1.7544 -0.9941 -0.9151 0.3016 0.8094 1.0450 3.1761 k =-0.0000 0.3001 0.0000 ( 12593 PWs) bands (ev): -79.7239 -48.9229 -48.3191 -48.3158 -13.5867 -4.6835 -4.3870 -3.5466 -1.7392 -1.2183 -0.8614 -0.1464 0.7581 1.1762 3.8516 k =-0.0000 0.4501 0.0000 ( 12558 PWs) bands (ev): -79.7237 -48.9225 -48.3221 -48.3166 -13.2607 -5.4471 -3.8871 -3.5931 -1.7960 -1.3763 -0.6917 -0.4332 0.4097 1.6813 3.9006 k = 0.0000-0.6002 0.0000 ( 12558 PWs) bands (ev): -79.7236 -48.9223 -48.3234 -48.3169 -13.1110 -5.7714 -3.6602 -3.6170 -1.7856 -1.3816 -0.5744 -0.5498 0.2068 1.7234 4.0150 k = 0.1299 0.2251 0.0000 ( 12605 PWs) bands (ev): -79.7239 -48.9230 -48.3180 -48.3157 -13.6747 -4.5500 -4.3855 -3.5887 -1.7283 -1.0820 -0.9444 -0.0375 0.7289 1.0761 3.6450 k = 0.1299 0.3751 0.0000 ( 12590 PWs) bands (ev): -79.7237 -48.9226 -48.3208 -48.3168 -13.3630 -5.0774 -4.0660 -3.7400 -1.7900 -1.2437 -0.8564 -0.4511 0.4737 1.5897 4.2706 k = 0.1299 0.5251 0.0000 ( 12573 PWs) bands (ev): -79.7236 -48.9223 -48.3228 -48.3176 -13.1159 -5.5728 -3.8914 -3.6454 -1.8288 -1.3783 -0.8797 -0.4315 0.2723 1.8818 4.2102 k = 0.2599 0.4501 0.0000 ( 12616 PWs) bands (ev): -79.7236 -48.9223 -48.3219 -48.3185 -13.1208 -5.2839 -4.2360 -3.6605 -1.8764 -1.3439 -1.0487 -0.4205 0.3090 2.0495 4.8007 k = 0.2599 0.6002 0.0000 ( 12556 PWs) bands (ev): -79.7236 -48.9222 -48.3220 -48.3194 -13.0142 -5.2893 -4.5269 -3.4997 -1.8402 -1.5939 -1.0843 -0.1834 0.2051 2.2915 4.1387 the Fermi energy is -0.8958 ev ! total energy = -227.89801916 Ry Harris-Foulkes estimate = -227.89801885 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -536.44888953 Ry hartree contribution = 267.07034458 Ry xc contribution = -27.07293706 Ry ewald contribution = 68.55666563 Ry smearing contrib. (-TS) = -0.00320277 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell convergence has been achieved in 35 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.06234729 atom 2 type 2 force = 0.00000000 0.00000000 0.06234729 Total force = 0.088172 Total SCF correction = 0.000291 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -27.76 -0.00021993 0.00000000 0.00000000 -32.35 0.00 0.00 0.00000000 -0.00021993 0.00000000 0.00 -32.35 0.00 0.00000000 0.00000000 -0.00012631 0.00 0.00 -18.58 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -227.9715648220 Ry enthalpy new = -227.8980191607 Ry CASE: enthalpy_new > enthalpy_old new trust radius = 0.1701281286 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 1203.30745 a.u.^3 ( 178.31176 Ang^3 ) CELL_PARAMETERS (alat) 0.986842510 0.000000000 0.000000000 -0.493421255 0.854630683 0.000000000 0.000000000 0.000000000 3.822173092 ATOMIC_POSITIONS (crystal) Mn 0.666666600 0.333333330 0.100353592 Se 0.000000000 0.000000000 0.003346408 Writing output data file mnse.save Check: negative starting charge=(component1): -0.000186 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.0000000 0.1462620 0.0000000), wk = 0.0937500 k( 3) = ( -0.0000000 0.2925240 0.0000000), wk = 0.0937500 k( 4) = ( -0.0000000 0.4387860 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 -0.5850480 0.0000000), wk = 0.0468750 k( 6) = ( 0.1266666 0.2193930 0.0000000), wk = 0.0937500 k( 7) = ( 0.1266666 0.3656550 0.0000000), wk = 0.1875000 k( 8) = ( 0.1266666 0.5119170 0.0000000), wk = 0.1875000 k( 9) = ( 0.2533332 0.4387860 0.0000000), wk = 0.0937500 k( 10) = ( 0.2533332 0.5850480 0.0000000), wk = 0.0937500 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( -0.0000000 0.1462620 0.0000000), wk = 0.0937500 k( 13) = ( -0.0000000 0.2925240 0.0000000), wk = 0.0937500 k( 14) = ( -0.0000000 0.4387860 0.0000000), wk = 0.0937500 k( 15) = ( 0.0000000 -0.5850480 0.0000000), wk = 0.0468750 k( 16) = ( 0.1266666 0.2193930 0.0000000), wk = 0.0937500 k( 17) = ( 0.1266666 0.3656550 0.0000000), wk = 0.1875000 k( 18) = ( 0.1266666 0.5119170 0.0000000), wk = 0.1875000 k( 19) = ( 0.2533332 0.4387860 0.0000000), wk = 0.0937500 k( 20) = ( 0.2533332 0.5850480 0.0000000), wk = 0.0937500 Check: negative starting charge=(component1): -0.000594 negative rho (up, down): 0.183E-02 0.194E-02 extrapolated charge 23.17587, renormalised to 21.00000 total cpu time spent up to now is 3495.65 secs per-process dynamical memory: 149.0 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.50 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 c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 19.4 negative rho (up, down): 0.641E+00 0.615E+00 total cpu time spent up to now is 3691.37 secs total energy = -175.01260893 Ry Harris-Foulkes estimate = -203.66617798 Ry estimated scf accuracy < 216.21508712 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 negative rho (up, down): 0.378E+00 0.363E+00 total cpu time spent up to now is 3810.23 secs total energy = -227.38959658 Ry Harris-Foulkes estimate = -233.27835068 Ry estimated scf accuracy < 25.75063947 Ry total magnetization = -0.13 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.305E+00 0.295E+00 total cpu time spent up to now is 3864.98 secs total energy = -229.54891471 Ry Harris-Foulkes estimate = -230.05282356 Ry estimated scf accuracy < 3.54388573 Ry total magnetization = -0.22 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.107E+00 0.105E+00 total cpu time spent up to now is 3912.94 secs total energy = -228.83940546 Ry Harris-Foulkes estimate = -229.63043589 Ry estimated scf accuracy < 2.22177707 Ry total magnetization = -0.58 Bohr mag/cell absolute magnetization = 0.67 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.640E-01 0.622E-01 total cpu time spent up to now is 3960.65 secs total energy = -228.68222566 Ry Harris-Foulkes estimate = -229.04551601 Ry estimated scf accuracy < 3.63057786 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.23 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.615E-02 0.507E-02 total cpu time spent up to now is 4011.11 secs total energy = -228.44182878 Ry Harris-Foulkes estimate = -228.75817665 Ry estimated scf accuracy < 1.33476194 Ry total magnetization = -1.38 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.36E-03, avg # of iterations = 1.1 negative rho (up, down): 0.661E-02 0.566E-02 total cpu time spent up to now is 4063.36 secs total energy = -228.48846328 Ry Harris-Foulkes estimate = -228.46772409 Ry estimated scf accuracy < 0.79457088 Ry total magnetization = -2.46 Bohr mag/cell absolute magnetization = 2.63 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 1.1 negative rho (up, down): 0.766E-02 0.672E-02 total cpu time spent up to now is 4112.98 secs total energy = -228.51921030 Ry Harris-Foulkes estimate = -228.49038260 Ry estimated scf accuracy < 0.83456519 Ry total magnetization = -2.19 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 1.0 negative rho (up, down): 0.282E-03 0.132E-03 total cpu time spent up to now is 4162.64 secs total energy = -228.41289641 Ry Harris-Foulkes estimate = -228.52493742 Ry estimated scf accuracy < 0.87828461 Ry total magnetization = -1.41 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 1.0 negative rho (up, down): 0.809E-01 0.824E-01 total cpu time spent up to now is 4210.74 secs total energy = -227.83699415 Ry Harris-Foulkes estimate = -228.41918018 Ry estimated scf accuracy < 0.83897903 Ry total magnetization = -0.96 Bohr mag/cell absolute magnetization = 1.10 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 2.4 negative rho (up, down): 0.397E-01 0.401E-01 total cpu time spent up to now is 4261.68 secs total energy = -227.86037150 Ry Harris-Foulkes estimate = -227.87324659 Ry estimated scf accuracy < 0.09782407 Ry total magnetization = -2.02 Bohr mag/cell absolute magnetization = 2.15 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 5.3 negative rho (up, down): 0.176E-01 0.177E-01 total cpu time spent up to now is 4316.93 secs total energy = -227.73476590 Ry Harris-Foulkes estimate = -227.87661369 Ry estimated scf accuracy < 0.06948765 Ry total magnetization = -2.74 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.4 negative rho (up, down): 0.145E-01 0.145E-01 total cpu time spent up to now is 4369.17 secs total energy = -227.82360877 Ry Harris-Foulkes estimate = -227.83544264 Ry estimated scf accuracy < 0.04215449 Ry total magnetization = 0.70 Bohr mag/cell absolute magnetization = 1.29 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 4418.46 secs total energy = -227.82980020 Ry Harris-Foulkes estimate = -227.83132892 Ry estimated scf accuracy < 0.01055820 Ry total magnetization = -0.22 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 15 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.03E-05, avg # of iterations = 2.7 negative rho (up, down): 0.386E-02 0.329E-02 total cpu time spent up to now is 4472.17 secs total energy = -227.83028072 Ry Harris-Foulkes estimate = -227.83345300 Ry estimated scf accuracy < 0.00623495 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 1.10 Bohr mag/cell iteration # 16 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 4.3 negative rho (up, down): 0.291E-02 0.226E-02 total cpu time spent up to now is 4530.83 secs total energy = -227.83486698 Ry Harris-Foulkes estimate = -227.83432039 Ry estimated scf accuracy < 0.00071406 Ry total magnetization = -0.23 Bohr mag/cell absolute magnetization = 0.93 Bohr mag/cell iteration # 17 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 4.6 negative rho (up, down): 0.246E-02 0.165E-02 total cpu time spent up to now is 4594.92 secs total energy = -227.83569372 Ry Harris-Foulkes estimate = -227.83516767 Ry estimated scf accuracy < 0.00069008 Ry total magnetization = -0.32 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration # 18 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 3.0 negative rho (up, down): 0.223E-02 0.108E-02 total cpu time spent up to now is 4651.77 secs total energy = -227.83629646 Ry Harris-Foulkes estimate = -227.83592282 Ry estimated scf accuracy < 0.00044493 Ry total magnetization = -0.34 Bohr mag/cell absolute magnetization = 1.07 Bohr mag/cell iteration # 19 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 4.8 negative rho (up, down): 0.207E-02 0.838E-03 total cpu time spent up to now is 4717.49 secs total energy = -227.83689229 Ry Harris-Foulkes estimate = -227.83718181 Ry estimated scf accuracy < 0.00035982 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 1.22 Bohr mag/cell iteration # 20 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 5.1 negative rho (up, down): 0.192E-02 0.641E-03 total cpu time spent up to now is 4777.78 secs total energy = -227.83754872 Ry Harris-Foulkes estimate = -227.83732560 Ry estimated scf accuracy < 0.00016798 Ry total magnetization = -0.19 Bohr mag/cell absolute magnetization = 1.26 Bohr mag/cell iteration # 21 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 3.4 negative rho (up, down): 0.166E-02 0.432E-03 total cpu time spent up to now is 4837.73 secs total energy = -227.83725604 Ry Harris-Foulkes estimate = -227.83766619 Ry estimated scf accuracy < 0.00017236 Ry total magnetization = -0.28 Bohr mag/cell absolute magnetization = 1.30 Bohr mag/cell iteration # 22 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 3.0 negative rho (up, down): 0.206E-02 0.895E-03 total cpu time spent up to now is 4901.63 secs total energy = -227.83782772 Ry Harris-Foulkes estimate = -227.83774200 Ry estimated scf accuracy < 0.00005166 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.36 Bohr mag/cell iteration # 23 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 5.1 negative rho (up, down): 0.227E-02 0.112E-02 total cpu time spent up to now is 4961.64 secs total energy = -227.83785051 Ry Harris-Foulkes estimate = -227.83784110 Ry estimated scf accuracy < 0.00001902 Ry total magnetization = -0.11 Bohr mag/cell absolute magnetization = 1.35 Bohr mag/cell iteration # 24 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 2.0 negative rho (up, down): 0.240E-02 0.116E-02 total cpu time spent up to now is 5021.19 secs total energy = -227.83787938 Ry Harris-Foulkes estimate = -227.83786684 Ry estimated scf accuracy < 0.00000467 Ry total magnetization = -0.11 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 25 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.9 negative rho (up, down): 0.239E-02 0.116E-02 total cpu time spent up to now is 5086.09 secs total energy = -227.83789490 Ry Harris-Foulkes estimate = -227.83788735 Ry estimated scf accuracy < 0.00000252 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.36 Bohr mag/cell iteration # 26 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.0 negative rho (up, down): 0.238E-02 0.118E-02 total cpu time spent up to now is 5146.28 secs total energy = -227.83789915 Ry Harris-Foulkes estimate = -227.83789771 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 27 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.95E-09, avg # of iterations = 2.3 negative rho (up, down): 0.237E-02 0.119E-02 total cpu time spent up to now is 5208.86 secs total energy = -227.83790592 Ry Harris-Foulkes estimate = -227.83790404 Ry estimated scf accuracy < 0.00000134 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 28 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 2.2 negative rho (up, down): 0.244E-02 0.125E-02 total cpu time spent up to now is 5277.61 secs total energy = -227.83790410 Ry Harris-Foulkes estimate = -227.83790893 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 29 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 3.1 negative rho (up, down): 0.250E-02 0.131E-02 total cpu time spent up to now is 5344.29 secs total energy = -227.83790769 Ry Harris-Foulkes estimate = -227.83790861 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration # 30 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.35E-10, avg # of iterations = 2.9 negative rho (up, down): 0.250E-02 0.131E-02 total cpu time spent up to now is 5409.52 secs total energy = -227.83790697 Ry Harris-Foulkes estimate = -227.83790823 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell iteration # 31 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 3.0 negative rho (up, down): 0.252E-02 0.134E-02 total cpu time spent up to now is 5464.23 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -80.1949 -49.2752 -49.2752 -48.3675 -13.8555 -5.0149 -3.1855 -3.1855 -2.0679 -2.0679 -1.1193 -0.3627 0.2326 0.2326 2.3351 k =-0.0000 0.1463 0.0000 ( 12633 PWs) bands (ev): -80.1949 -49.2759 -49.2753 -48.3673 -13.7605 -4.8658 -3.5669 -3.2075 -2.1306 -2.0674 -0.9386 -0.5007 0.0706 0.1573 2.5914 k =-0.0000 0.2925 0.0000 ( 12593 PWs) bands (ev): -80.1948 -49.2776 -49.2758 -48.3671 -13.5142 -4.5727 -4.3220 -3.2867 -2.1912 -2.0182 -1.1083 -0.6327 -0.0200 0.4864 3.2350 k =-0.0000 0.4388 0.0000 ( 12558 PWs) bands (ev): -80.1947 -49.2794 -49.2762 -48.3669 -13.2377 -5.2638 -4.0116 -3.3921 -2.1237 -1.9052 -1.3742 -0.6203 -0.2040 1.1006 3.1590 k = 0.0000-0.5850 0.0000 ( 12558 PWs) bands (ev): -80.1947 -49.2801 -49.2764 -48.3668 -13.1119 -5.5895 -3.8422 -3.4404 -2.0372 -1.8394 -1.3453 -0.7249 -0.2871 1.2529 2.9968 k = 0.1267 0.2194 0.0000 ( 12605 PWs) bands (ev): -80.1948 -49.2770 -49.2757 -48.3672 -13.5893 -4.6050 -4.1186 -3.3283 -2.1503 -2.0600 -0.9688 -0.6362 -0.1102 0.3803 3.0334 k = 0.1267 0.3657 0.0000 ( 12590 PWs) bands (ev): -80.1947 -49.2786 -49.2764 -48.3669 -13.3238 -4.8902 -4.1526 -3.5578 -2.1474 -1.9437 -1.2958 -0.5853 -0.3098 0.9402 3.6679 k = 0.1267 0.5119 0.0000 ( 12573 PWs) bands (ev): -80.1947 -49.2797 -49.2768 -48.3668 -13.1152 -5.3997 -3.8610 -3.7185 -2.0627 -1.8870 -1.3159 -0.6943 -0.3853 1.3713 3.2248 k = 0.2533 0.4388 0.0000 ( 12616 PWs) bands (ev): -80.1947 -49.2792 -49.2774 -48.3668 -13.1186 -5.1166 -4.1260 -3.8451 -2.0947 -1.9056 -1.2932 -0.6860 -0.4506 1.4754 3.9341 k = 0.2533 0.5850 0.0000 ( 12556 PWs) bands (ev): -80.1946 -49.2793 -49.2779 -48.3667 -13.0286 -5.1410 -4.4157 -3.7524 -2.0486 -1.9574 -1.1948 -0.7193 -0.4794 1.8073 3.2142 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 12711 PWs) bands (ev): -80.2645 -49.5882 -48.7730 -48.7730 -13.8208 -5.0707 -3.2867 -3.2867 -2.3288 -1.2151 -1.2151 -0.7672 0.0427 0.0427 2.2758 k =-0.0000 0.1463 0.0000 ( 12633 PWs) bands (ev): -80.2645 -49.5881 -48.7737 -48.7731 -13.7253 -4.9153 -3.6420 -3.3107 -2.2707 -1.3697 -1.2205 -0.6422 -0.2251 -0.0162 2.5434 k =-0.0000 0.2925 0.0000 ( 12593 PWs) bands (ev): -80.2644 -49.5879 -48.7755 -48.7736 -13.4777 -4.5599 -4.3763 -3.3830 -2.2390 -1.7182 -1.1807 -0.8353 -0.1727 0.1928 3.2020 k =-0.0000 0.4388 0.0000 ( 12558 PWs) bands (ev): -80.2643 -49.5877 -48.7773 -48.7740 -13.1998 -5.2277 -4.0146 -3.4718 -2.2700 -1.8578 -1.0416 -0.9722 -0.3834 0.7944 3.1292 k = 0.0000-0.5850 0.0000 ( 12558 PWs) bands (ev): -80.2643 -49.5876 -48.7780 -48.7742 -13.0733 -5.5468 -3.8183 -3.5123 -2.2581 -1.8309 -1.0246 -0.9182 -0.5257 0.9406 2.8970 k = 0.1267 0.2194 0.0000 ( 12605 PWs) bands (ev): -80.2644 -49.5879 -48.7748 -48.7735 -13.5532 -4.6345 -4.1546 -3.4180 -2.2372 -1.5378 -1.3041 -0.7457 -0.2478 0.0905 2.9970 k = 0.1267 0.3657 0.0000 ( 12590 PWs) bands (ev): -80.2643 -49.5877 -48.7765 -48.7742 -13.2863 -4.8667 -4.1605 -3.6189 -2.2712 -1.7289 -1.3320 -0.8817 -0.3589 0.6394 3.6790 k = 0.1267 0.5119 0.0000 ( 12573 PWs) bands (ev): -80.2643 -49.5876 -48.7776 -48.7746 -13.0767 -5.3595 -3.8377 -3.7453 -2.2690 -1.8313 -1.3549 -0.7946 -0.4637 1.0484 3.1546 k = 0.2533 0.4388 0.0000 ( 12616 PWs) bands (ev): -80.2643 -49.5876 -48.7771 -48.7752 -13.0802 -5.0836 -4.1085 -3.8236 -2.2948 -1.7805 -1.5685 -0.7687 -0.4246 1.1438 3.7999 k = 0.2533 0.5850 0.0000 ( 12556 PWs) bands (ev): -80.2642 -49.5875 -48.7772 -48.7758 -12.9897 -5.1000 -4.4007 -3.6891 -2.2246 -1.9789 -1.5808 -0.6029 -0.4567 1.4493 3.0898 the Fermi energy is -1.2708 ev ! total energy = -227.83790848 Ry Harris-Foulkes estimate = -227.83790828 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -537.27218796 Ry hartree contribution = 267.22480297 Ry xc contribution = -26.95034441 Ry ewald contribution = 69.16328801 Ry smearing contrib. (-TS) = -0.00346709 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 1.38 Bohr mag/cell convergence has been achieved in 31 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.11448226 atom 2 type 2 force = 0.00000000 0.00000000 0.11448226 Total force = 0.161902 Total SCF correction = 0.000128 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -41.62 -0.00029279 0.00000000 0.00000000 -43.07 0.00 0.00 0.00000000 -0.00029279 0.00000000 0.00 -43.07 0.00 0.00000000 0.00000000 -0.00026314 0.00 0.00 -38.71 number of scf cycles = 3 number of bfgs steps = 1 enthalpy old = -227.9715648220 Ry enthalpy new = -227.8379084789 Ry CASE: enthalpy_new > enthalpy_old new trust radius = 0.0472874922 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 1253.33665 a.u.^3 ( 185.72533 Ang^3 ) CELL_PARAMETERS (alat) 0.996378267 0.000000000 0.000000000 -0.498189133 0.862888891 0.000000000 0.000000000 0.000000000 3.905248658 ATOMIC_POSITIONS (crystal) Mn 0.666666600 0.333333330 0.102778867 Se 0.000000000 0.000000000 0.000921133 Writing output data file mnse.save Check: negative starting charge=(component1): -0.000594 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.0000000 0.1448622 0.0000000), wk = 0.0937500 k( 3) = ( -0.0000000 0.2897244 0.0000000), wk = 0.0937500 k( 4) = ( -0.0000000 0.4345867 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 -0.5794489 0.0000000), wk = 0.0468750 k( 6) = ( 0.1254544 0.2172933 0.0000000), wk = 0.0937500 k( 7) = ( 0.1254544 0.3621555 0.0000000), wk = 0.1875000 k( 8) = ( 0.1254544 0.5070178 0.0000000), wk = 0.1875000 k( 9) = ( 0.2509087 0.4345867 0.0000000), wk = 0.0937500 k( 10) = ( 0.2509087 0.5794489 0.0000000), wk = 0.0937500 k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 12) = ( -0.0000000 0.1448622 0.0000000), wk = 0.0937500 k( 13) = ( -0.0000000 0.2897244 0.0000000), wk = 0.0937500 k( 14) = ( -0.0000000 0.4345867 0.0000000), wk = 0.0937500 k( 15) = ( 0.0000000 -0.5794489 0.0000000), wk = 0.0468750 k( 16) = ( 0.1254544 0.2172933 0.0000000), wk = 0.0937500 k( 17) = ( 0.1254544 0.3621555 0.0000000), wk = 0.1875000 k( 18) = ( 0.1254544 0.5070178 0.0000000), wk = 0.1875000 k( 19) = ( 0.2509087 0.4345867 0.0000000), wk = 0.0937500 k( 20) = ( 0.2509087 0.5794489 0.0000000), wk = 0.0937500 Check: negative starting charge=(component1): -0.000592 negative rho (up, down): 0.756E-02 0.617E-02 extrapolated charge 21.83823, renormalised to 21.00000 total cpu time spent up to now is 5627.86 secs per-process dynamical memory: 149.0 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 13.9 negative rho (up, down): 0.189E+00 0.136E+00 total cpu time spent up to now is 5781.77 secs total energy = -208.25552243 Ry Harris-Foulkes estimate = -213.47977972 Ry estimated scf accuracy < 91.15160976 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 0.515E-01 0.245E-01 total cpu time spent up to now is 5869.11 secs total energy = -227.01039322 Ry Harris-Foulkes estimate = -230.79171622 Ry estimated scf accuracy < 19.61726550 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 negative rho (up, down): 0.200E-01 0.647E-02 total cpu time spent up to now is 5921.71 secs total energy = -228.20917029 Ry Harris-Foulkes estimate = -228.29036547 Ry estimated scf accuracy < 0.78176121 Ry total magnetization = -0.24 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 1.0 negative rho (up, down): 0.707E-03 0.357E-03 total cpu time spent up to now is 5967.38 secs total energy = -228.09803921 Ry Harris-Foulkes estimate = -228.23391954 Ry estimated scf accuracy < 0.75360281 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 0.52 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 1.0 negative rho (up, down): 0.542E-03 0.167E-03 total cpu time spent up to now is 6012.22 secs total energy = -228.05269835 Ry Harris-Foulkes estimate = -228.10617838 Ry estimated scf accuracy < 0.50040784 Ry total magnetization = -0.71 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.0 negative rho (up, down): 0.541E-03 0.183E-03 total cpu time spent up to now is 6057.11 secs total energy = -228.07595341 Ry Harris-Foulkes estimate = -228.05631105 Ry estimated scf accuracy < 0.43783325 Ry total magnetization = -1.09 Bohr mag/cell absolute magnetization = 1.21 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 negative rho (up, down): 0.547E-03 0.102E-03 total cpu time spent up to now is 6102.77 secs total energy = -228.07491286 Ry Harris-Foulkes estimate = -228.07747530 Ry estimated scf accuracy < 0.47548027 Ry total magnetization = -0.79 Bohr mag/cell absolute magnetization = 0.92 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.2 negative rho (up, down): 0.475E-03 0.143E-03 total cpu time spent up to now is 6148.49 secs total energy = -228.05853995 Ry Harris-Foulkes estimate = -228.07875595 Ry estimated scf accuracy < 0.47292053 Ry total magnetization = -0.42 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.1 negative rho (up, down): 0.480E-03 0.280E-03 total cpu time spent up to now is 6193.82 secs total energy = -228.03432896 Ry Harris-Foulkes estimate = -228.06334177 Ry estimated scf accuracy < 0.43621924 Ry total magnetization = -0.09 Bohr mag/cell absolute magnetization = 0.70 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.3 negative rho (up, down): 0.274E-02 0.245E-02 total cpu time spent up to now is 6244.69 secs total energy = -227.61140332 Ry Harris-Foulkes estimate = -228.05217591 Ry estimated scf accuracy < 0.42889800 Ry total magnetization = 1.14 Bohr mag/cell absolute magnetization = 1.61 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.5 negative rho (up, down): 0.115E-02 0.108E-02 total cpu time spent up to now is 6303.98 secs total energy = -227.66923573 Ry Harris-Foulkes estimate = -227.84125877 Ry estimated scf accuracy < 0.08621647 Ry total magnetization = -2.53 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.2 negative rho (up, down): 0.845E-02 0.909E-02 total cpu time spent up to now is 6361.03 secs total energy = -227.78655149 Ry Harris-Foulkes estimate = -227.79997364 Ry estimated scf accuracy < 0.06821279 Ry total magnetization = 0.43 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 2.9 negative rho (up, down): 0.461E-02 0.552E-02 total cpu time spent up to now is 6412.85 secs total energy = -227.78260800 Ry Harris-Foulkes estimate = -227.79103743 Ry estimated scf accuracy < 0.01412700 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 1.68 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 4.0 negative rho (up, down): 0.786E-02 0.820E-02 total cpu time spent up to now is 6471.72 secs total energy = -227.79282865 Ry Harris-Foulkes estimate = -227.79471133 Ry estimated scf accuracy < 0.00457399 Ry total magnetization = -0.07 Bohr mag/cell absolute magnetization = 1.08 Bohr mag/cell iteration # 15 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 5.3 negative rho (up, down): 0.246E-02 0.226E-02 total cpu time spent up to now is 6532.95 secs total energy = -227.78684494 Ry Harris-Foulkes estimate = -227.79590507 Ry estimated scf accuracy < 0.00352306 Ry total magnetization = 0.55 Bohr mag/cell absolute magnetization = 1.35 Bohr mag/cell iteration # 16 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 4.7 negative rho (up, down): 0.302E-02 0.279E-02 total cpu time spent up to now is 6600.91 secs total energy = -227.78494366 Ry Harris-Foulkes estimate = -227.79924050 Ry estimated scf accuracy < 0.00655821 Ry total magnetization = -0.60 Bohr mag/cell absolute magnetization = 0.96 Bohr mag/cell iteration # 17 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.9 negative rho (up, down): 0.337E-02 0.281E-02 total cpu time spent up to now is 6658.96 secs total energy = -227.79308492 Ry Harris-Foulkes estimate = -227.79799808 Ry estimated scf accuracy < 0.00400921 Ry total magnetization = 0.64 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 18 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 4.0 negative rho (up, down): 0.382E-02 0.303E-02 total cpu time spent up to now is 6714.48 secs total energy = -227.79817195 Ry Harris-Foulkes estimate = -227.79829700 Ry estimated scf accuracy < 0.00097399 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.92 Bohr mag/cell iteration # 19 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 4.5 negative rho (up, down): 0.286E-02 0.193E-02 total cpu time spent up to now is 6781.13 secs total energy = -227.79965507 Ry Harris-Foulkes estimate = -227.79932547 Ry estimated scf accuracy < 0.00086061 Ry total magnetization = -0.22 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell iteration # 20 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 4.5 negative rho (up, down): 0.250E-02 0.150E-02 total cpu time spent up to now is 6841.98 secs total energy = -227.80031691 Ry Harris-Foulkes estimate = -227.80036421 Ry estimated scf accuracy < 0.00059234 Ry total magnetization = -0.33 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 21 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.82E-06, avg # of iterations = 1.3 negative rho (up, down): 0.211E-02 0.126E-02 total cpu time spent up to now is 6897.91 secs total energy = -227.79795638 Ry Harris-Foulkes estimate = -227.80034673 Ry estimated scf accuracy < 0.00055839 Ry total magnetization = -0.29 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 22 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.9 negative rho (up, down): 0.174E-02 0.932E-03 total cpu time spent up to now is 6956.73 secs total energy = -227.79906974 Ry Harris-Foulkes estimate = -227.79898058 Ry estimated scf accuracy < 0.00061731 Ry total magnetization = -0.13 Bohr mag/cell absolute magnetization = 0.85 Bohr mag/cell iteration # 23 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.3 negative rho (up, down): 0.155E-02 0.761E-03 total cpu time spent up to now is 7011.10 secs total energy = -227.79930692 Ry Harris-Foulkes estimate = -227.79910771 Ry estimated scf accuracy < 0.00070072 Ry total magnetization = -0.08 Bohr mag/cell absolute magnetization = 0.87 Bohr mag/cell iteration # 24 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 negative rho (up, down): 0.259E-02 0.194E-02 total cpu time spent up to now is 7077.69 secs total energy = -227.79532577 Ry Harris-Foulkes estimate = -227.79933716 Ry estimated scf accuracy < 0.00063737 Ry total magnetization = -0.09 Bohr mag/cell absolute magnetization = 0.86 Bohr mag/cell iteration # 25 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 4.3 negative rho (up, down): 0.256E-02 0.210E-02 total cpu time spent up to now is 7151.60 secs total energy = -227.79568700 Ry Harris-Foulkes estimate = -227.79740573 Ry estimated scf accuracy < 0.00082675 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.92 Bohr mag/cell iteration # 26 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.1 negative rho (up, down): 0.165E-02 0.108E-02 total cpu time spent up to now is 7222.00 secs total energy = -227.79713485 Ry Harris-Foulkes estimate = -227.79648390 Ry estimated scf accuracy < 0.00091378 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 27 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 4.8 negative rho (up, down): 0.156E-02 0.121E-02 total cpu time spent up to now is 7293.84 secs total energy = -227.79505942 Ry Harris-Foulkes estimate = -227.79776324 Ry estimated scf accuracy < 0.00055310 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.93 Bohr mag/cell iteration # 28 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 3.8 negative rho (up, down): 0.138E-02 0.923E-03 total cpu time spent up to now is 7377.54 secs total energy = -227.79923732 Ry Harris-Foulkes estimate = -227.80003198 Ry estimated scf accuracy < 0.00049839 Ry total magnetization = -0.31 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell iteration # 29 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 2.6 negative rho (up, down): 0.149E-02 0.857E-03 total cpu time spent up to now is 7455.25 secs total energy = -227.79944582 Ry Harris-Foulkes estimate = -227.79956886 Ry estimated scf accuracy < 0.00050101 Ry total magnetization = -0.21 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 30 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.6 negative rho (up, down): 0.125E-02 0.710E-03 total cpu time spent up to now is 7522.12 secs total energy = -227.79686953 Ry Harris-Foulkes estimate = -227.79947416 Ry estimated scf accuracy < 0.00058152 Ry total magnetization = -0.17 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 31 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 2.7 negative rho (up, down): 0.171E-02 0.127E-02 total cpu time spent up to now is 7597.03 secs total energy = -227.79501780 Ry Harris-Foulkes estimate = -227.79804788 Ry estimated scf accuracy < 0.00044983 Ry total magnetization = -0.06 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration # 32 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.4 negative rho (up, down): 0.191E-02 0.169E-02 total cpu time spent up to now is 7682.80 secs total energy = -227.79116764 Ry Harris-Foulkes estimate = -227.79663616 Ry estimated scf accuracy < 0.00069636 Ry total magnetization = -0.10 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration # 33 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.4 negative rho (up, down): 0.213E-02 0.432E-02 total cpu time spent up to now is 7768.27 secs total energy = -227.77085936 Ry Harris-Foulkes estimate = -227.79401610 Ry estimated scf accuracy < 0.00149031 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 1.19 Bohr mag/cell iteration # 34 ecut= 70.00 Ry beta=0.50