vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.11 07:52:28 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_400_noD2_0.02_e5_accurate PREC = Accurate ENCUT = 400.000 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0031 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: kainite_222_400_noD2_0.02_e5_accurate positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.694 0.000 0.424- 45 2.80 48 2.80 57 2.81 60 2.81 32 3.18 29 3.18 26 3.31 28 3.44 17 3.44 20 3.44 9 3.94 4 4.10 2 0.306 0.000 0.576- 47 2.80 46 2.80 59 2.81 58 2.81 30 3.18 31 3.18 25 3.31 27 3.44 19 3.44 18 3.44 9 3.94 3 4.10 3 0.189 0.000 0.915- 49 2.75 52 2.75 61 2.82 64 2.82 31 3.14 30 3.14 27 3.23 25 3.24 23 3.38 22 3.38 10 3.85 2 4.10 6 4.29 7 4.29 4 0.811 0.000 0.085- 51 2.75 50 2.75 63 2.82 62 2.82 29 3.14 32 3.14 28 3.23 26 3.24 21 3.38 24 3.38 10 3.85 1 4.10 8 4.29 5 4.29 5 0.884 0.619 0.848- 41 2.76 63 2.78 33 2.81 61 2.83 69 2.89 83 2.89 57 2.99 29 3.05 85 3.14 22 3.39 17 3.47 11 3.67 7 3.91 14 3.93 4 4.29 6 0.497 0.619 0.152- 42 2.76 64 2.78 34 2.81 62 2.83 70 2.89 84 2.89 58 2.99 30 3.05 86 3.14 21 3.39 18 3.47 12 3.67 8 3.91 13 3.93 3 4.29 7 0.116 0.381 0.152- 43 2.76 61 2.78 35 2.81 63 2.83 71 2.89 81 2.89 59 2.99 31 3.05 86 3.14 24 3.39 19 3.47 11 3.67 5 3.91 16 3.93 3 4.29 8 0.503 0.381 0.848- 44 2.76 62 2.78 36 2.81 64 2.83 72 2.89 82 2.89 60 2.99 32 3.05 85 3.14 23 3.39 20 3.47 12 3.67 6 3.91 15 3.93 4 4.29 9 0.500 0.000 0.500- 67 2.04 68 2.04 46 2.05 48 2.05 47 2.05 45 2.05 1 3.94 2 3.94 10 0.000 0.000 0.000- 50 2.00 52 2.00 51 2.00 49 2.00 65 2.43 66 2.43 3 3.85 4 3.85 11 0.000 0.500 0.500- 81 2.03 83 2.03 57 2.07 59 2.07 69 2.09 71 2.09 5 3.67 7 3.67 12 0.500 0.500 0.500- 82 2.03 84 2.03 58 2.07 60 2.07 70 2.09 72 2.09 6 3.67 8 3.67 13 0.750 0.499 0.249- 34 2.02 78 2.05 37 2.07 73 2.08 42 2.08 53 2.11 6 3.93 14 0.750 0.499 0.751- 33 2.02 77 2.05 38 2.07 74 2.08 41 2.08 54 2.11 5 3.93 15 0.250 0.501 0.751- 36 2.02 80 2.05 39 2.07 75 2.08 44 2.08 55 2.11 8 3.93 16 0.250 0.501 0.249- 35 2.02 79 2.05 40 2.07 76 2.08 43 2.08 56 2.11 7 3.93 17 0.767 0.662 0.517- 37 1.47 41 1.48 57 1.49 45 1.50 1 3.44 5 3.47 18 0.571 0.662 0.483- 38 1.47 42 1.48 58 1.49 46 1.50 2 3.44 6 3.47 19 0.233 0.338 0.483- 39 1.47 43 1.48 59 1.49 47 1.50 2 3.44 7 3.47 20 0.429 0.338 0.517- 40 1.47 44 1.48 60 1.49 48 1.50 1 3.44 8 3.47 21 0.732 0.337 0.984- 62 1.47 34 1.48 54 1.49 50 1.50 4 3.38 6 3.39 22 0.931 0.337 0.016- 61 1.47 33 1.48 53 1.49 49 1.50 3 3.38 5 3.39 23 0.268 0.663 0.016- 64 1.47 36 1.48 56 1.49 52 1.50 3 3.38 8 3.39 24 0.069 0.663 0.984- 63 1.47 35 1.48 55 1.49 51 1.50 4 3.38 7 3.39 25 0.211 0.000 0.262- 3 3.24 2 3.31 26 0.789 0.000 0.738- 4 3.24 1 3.31 27 0.130 0.000 0.581- 3 3.23 2 3.44 28 0.870 0.000 0.419- 4 3.23 1 3.44 29 0.791 0.782 0.138- 5 3.05 4 3.14 1 3.18 30 0.426 0.782 0.862- 6 3.05 3 3.14 2 3.18 31 0.209 0.218 0.862- 7 3.05 3 3.14 2 3.18 32 0.574 0.218 0.138- 8 3.05 4 3.14 1 3.18 33 0.835 0.473 0.921- 22 1.48 14 2.02 5 2.81 34 0.692 0.473 0.079- 21 1.48 13 2.02 6 2.81 35 0.165 0.527 0.079- 24 1.48 16 2.02 7 2.81 36 0.308 0.527 0.921- 23 1.48 15 2.02 8 2.81 37 0.812 0.524 0.421- 17 1.47 13 2.07 38 0.664 0.524 0.579- 18 1.47 14 2.07 39 0.188 0.476 0.579- 19 1.47 15 2.07 40 0.336 0.476 0.421- 20 1.47 16 2.07 41 0.757 0.637 0.661- 17 1.48 14 2.08 5 2.76 42 0.606 0.637 0.339- 18 1.48 13 2.08 6 2.76 43 0.243 0.363 0.339- 19 1.48 16 2.08 7 2.76 44 0.394 0.363 0.661- 20 1.48 15 2.08 8 2.76 45 0.659 0.826 0.455- 17 1.50 9 2.05 1 2.80 46 0.515 0.826 0.545- 18 1.50 9 2.05 2 2.80 47 0.341 0.174 0.545- 19 1.50 9 2.05 2 2.80 48 0.485 0.174 0.455- 20 1.50 9 2.05 1 2.80 49 0.986 0.171 0.964- 22 1.50 10 2.00 3 2.75 50 0.844 0.171 0.036- 21 1.50 10 2.00 4 2.75 51 0.014 0.829 0.036- 24 1.50 10 2.00 4 2.75 52 0.156 0.829 0.964- 23 1.50 10 2.00 3 2.75 53 0.896 0.368 0.163- 22 1.49 13 2.11 54 0.736 0.368 0.837- 21 1.49 14 2.11 55 0.104 0.632 0.837- 24 1.49 15 2.11 56 0.264 0.632 0.163- 23 1.49 16 2.11 57 0.837 0.675 0.530- 17 1.49 11 2.07 1 2.81 5 2.99 58 0.488 0.675 0.470- 18 1.49 12 2.07 2 2.81 6 2.99 59 0.163 0.325 0.470- 19 1.49 11 2.07 2 2.81 7 2.99 60 0.512 0.325 0.530- 20 1.49 12 2.07 1 2.81 8 2.99 61 0.010 0.331 0.016- 22 1.47 7 2.78 3 2.82 5 2.83 62 0.660 0.331 0.984- 21 1.47 8 2.78 4 2.82 6 2.83 63 0.990 0.669 0.984- 24 1.47 5 2.78 4 2.82 7 2.83 64 0.340 0.669 0.016- 23 1.47 6 2.78 3 2.82 8 2.83 65 0.053 0.000 0.246- 89 0.99 87 1.00 10 2.43 66 0.947 0.000 0.754- 90 0.99 88 1.00 10 2.43 67 0.533 0.000 0.713- 93 0.97 91 1.01 9 2.04 68 0.467 0.000 0.287- 94 0.97 92 1.01 9 2.04 69 0.036 0.346 0.651- 99 0.99 95 1.01 11 2.09 5 2.89 70 0.619 0.346 0.349- 100 0.99 96 1.01 12 2.09 6 2.89 71 0.964 0.654 0.349- 101 0.99 97 1.01 11 2.09 7 2.89 72 0.381 0.654 0.651- 102 0.99 98 1.01 12 2.09 8 2.89 73 0.668 0.727 0.170- 107 0.99 103 0.99 13 2.08 74 0.605 0.727 0.830- 108 0.99 104 0.99 14 2.08 75 0.332 0.273 0.830- 109 0.99 105 0.99 15 2.08 76 0.395 0.273 0.170- 110 0.99 106 0.99 16 2.08 77 0.885 0.271 0.663- 111 0.98 115 0.98 14 2.05 78 0.844 0.271 0.337- 112 0.98 116 0.98 13 2.05 79 0.115 0.729 0.337- 113 0.98 117 0.98 16 2.05 80 0.156 0.729 0.663- 114 0.98 118 0.98 15 2.05 81 0.012 0.370 0.339- 119 0.99 123 0.99 11 2.03 7 2.89 82 0.618 0.370 0.661- 120 0.99 124 0.99 12 2.03 8 2.89 83 0.988 0.630 0.661- 121 0.99 125 0.99 11 2.03 5 2.89 84 0.382 0.630 0.339- 122 0.99 126 0.99 12 2.03 6 2.89 85 0.653 0.000 0.850- 129 0.98 127 0.99 8 3.14 5 3.14 86 0.347 0.000 0.150- 130 0.98 128 0.99 6 3.14 7 3.14 87 0.101 0.000 0.220- 65 1.00 88 0.899 0.000 0.780- 66 1.00 89 0.061 0.000 0.352- 65 0.99 90 0.939 0.000 0.648- 66 0.99 91 0.582 0.000 0.758- 67 1.01 92 0.418 0.000 0.242- 68 1.01 93 0.506 0.000 0.796- 67 0.97 94 0.494 0.000 0.204- 68 0.97 95 0.094 0.302 0.726- 69 1.01 96 0.604 0.302 0.274- 70 1.01 97 0.906 0.698 0.274- 71 1.01 98 0.396 0.698 0.726- 72 1.01 99 0.055 0.249 0.618- 69 0.99 100 0.696 0.249 0.382- 70 0.99 101 0.945 0.751 0.382- 71 0.99 102 0.304 0.751 0.618- 72 0.99 103 0.716 0.724 0.132- 73 0.99 104 0.561 0.724 0.868- 74 0.99 105 0.284 0.276 0.868- 75 0.99 106 0.439 0.276 0.132- 76 0.99 107 0.649 0.786 0.262- 73 0.99 108 0.565 0.786 0.738- 74 0.99 109 0.351 0.214 0.738- 75 0.99 110 0.435 0.214 0.262- 76 0.99 111 0.949 0.220 0.620- 77 0.98 112 0.831 0.220 0.380- 78 0.98 113 0.051 0.780 0.380- 79 0.98 114 0.169 0.780 0.620- 80 0.98 115 0.910 0.183 0.720- 77 0.98 116 0.907 0.183 0.280- 78 0.98 117 0.090 0.817 0.280- 79 0.98 118 0.093 0.817 0.720- 80 0.98 119 0.079 0.247 0.328- 81 0.99 120 0.673 0.247 0.672- 82 0.99 121 0.921 0.753 0.672- 83 0.99 122 0.327 0.753 0.328- 84 0.99 123 0.955 0.393 0.288- 81 0.99 124 0.653 0.393 0.712- 82 0.99 125 0.045 0.607 0.712- 83 0.99 126 0.347 0.607 0.288- 84 0.99 127 0.700 0.000 0.819- 85 0.99 128 0.300 0.000 0.181- 86 0.99 129 0.657 0.000 0.956- 85 0.98 130 0.343 0.000 0.044- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.5504117768 B/A-ratio = 0.8145728909 C/A-ratio = 0.4792773633 COS(beta) = -0.1009698548 Lattice vectors: A1 = ( 9.7749174600, -7.9626177200, -0.0750920200) A2 = ( 9.7749174600, 7.9626177200, -0.0750920100) A3 = ( -0.8744547200, 0.0000000000, 9.3291766600) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1451.2073 direct lattice vectors reciprocal lattice vectors 19.549834920 0.000000000 -0.150184030 0.051188186 -0.062793420 0.004798039 9.774917460 7.962617720 -0.075092010 0.000000000 0.125586840 0.000000000 -0.874454720 0.000000000 9.329176660 0.000824044 -0.000000000 0.107267836 length of vectors 19.550411777 12.607851963 9.370069808 0.081155808 0.125586840 0.107271001 position of ions in fractional coordinates (direct lattice) 0.694474020 0.000000000 0.424459510 0.305525980 0.000000000 0.575540490 0.188775270 0.000000000 0.915172000 0.811224730 0.000000000 0.084828000 0.884330780 0.619127020 0.847620000 0.496542200 0.619127020 0.152380000 0.115669220 0.380872980 0.152380000 0.503457800 0.380872980 0.847620000 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.750404380 0.499259370 0.249205030 0.750336250 0.499259370 0.750794970 0.249595620 0.500740630 0.750794970 0.249663750 0.500740630 0.249205030 0.767157560 0.662266140 0.517114510 0.570576300 0.662266140 0.482885490 0.232842440 0.337733860 0.482885490 0.429423700 0.337733860 0.517114510 0.731711180 0.336815080 0.984232100 0.931473740 0.336815080 0.015767900 0.268288820 0.663184920 0.015767900 0.068526260 0.663184920 0.984232100 0.210875550 0.000000000 0.262085340 0.789124450 0.000000000 0.737914660 0.129956480 0.000000000 0.580688290 0.870043520 0.000000000 0.419311710 0.791298850 0.782399530 0.138237230 0.426301620 0.782399530 0.861762770 0.208701150 0.217600470 0.861762770 0.573698380 0.217600470 0.138237230 0.834534780 0.473268450 0.920890580 0.692196760 0.473268450 0.079109420 0.165465220 0.526731550 0.079109420 0.307803240 0.526731550 0.920890580 0.812221290 0.524048400 0.421097050 0.663730320 0.524048400 0.578902950 0.187778710 0.475951600 0.578902950 0.336269680 0.475951600 0.421097050 0.757042460 0.636884830 0.660925600 0.606072710 0.636884830 0.339074400 0.242957540 0.363115170 0.339074400 0.393927290 0.363115170 0.660925600 0.658955460 0.826251440 0.454876820 0.514793100 0.826251440 0.545123180 0.341044540 0.173748560 0.545123180 0.485206900 0.173748560 0.454876820 0.985637590 0.170745810 0.963877060 0.843616610 0.170745810 0.036122940 0.014362410 0.829254190 0.036122940 0.156383390 0.829254190 0.963877060 0.896135310 0.367685130 0.163313200 0.736179550 0.367685130 0.836686800 0.103864690 0.632314870 0.836686800 0.263820450 0.632314870 0.163313200 0.837373000 0.674710390 0.530225720 0.487916610 0.674710390 0.469774280 0.162627000 0.325289610 0.469774280 0.512083390 0.325289610 0.530225720 0.009535790 0.330807660 0.015743390 0.659656560 0.330807660 0.984256610 0.990464210 0.669192340 0.984256610 0.340343440 0.669192340 0.015743390 0.052972770 0.000000000 0.245622240 0.947027230 0.000000000 0.754377760 0.532969130 0.000000000 0.713415410 0.467030870 0.000000000 0.286584590 0.035975700 0.345516610 0.650732030 0.618507690 0.345516610 0.349267970 0.964024300 0.654483390 0.349267970 0.381492310 0.654483390 0.650732030 0.668281470 0.727102160 0.170086970 0.604616370 0.727102160 0.829913030 0.331718530 0.272897840 0.829913030 0.395383630 0.272897840 0.170086970 0.884838380 0.271022990 0.662983320 0.844138640 0.271022990 0.337016680 0.115161620 0.728977010 0.337016680 0.155861360 0.728977010 0.662983320 0.012123000 0.369883160 0.338989670 0.617993840 0.369883160 0.661010330 0.987877000 0.630116840 0.661010330 0.382006160 0.630116840 0.338989670 0.653038480 0.000000000 0.850027710 0.346961520 0.000000000 0.149972290 0.101202360 0.000000000 0.220373950 0.898797640 0.000000000 0.779626050 0.061424010 0.000000000 0.351510690 0.938575990 0.000000000 0.648489310 0.581946410 0.000000000 0.758263690 0.418053590 0.000000000 0.241736310 0.506445970 0.000000000 0.795926790 0.493554030 0.000000000 0.204073210 0.093792480 0.301771390 0.726435180 0.604436130 0.301771390 0.273564820 0.906207520 0.698228610 0.273564820 0.395563870 0.698228610 0.726435180 0.055462760 0.248608010 0.618431120 0.695929230 0.248608010 0.381568880 0.944537240 0.751391990 0.381568880 0.304070770 0.751391990 0.618431120 0.715530040 0.723526140 0.132227010 0.560943810 0.723526140 0.867772990 0.284469960 0.276473860 0.867772990 0.439056190 0.276473860 0.132227010 0.648736320 0.786108500 0.262480360 0.565155180 0.786108500 0.737519640 0.351263680 0.213891500 0.737519640 0.434844820 0.213891500 0.262480360 0.948929870 0.219838410 0.619785240 0.831231740 0.219838410 0.380214760 0.051070130 0.780161590 0.380214760 0.168768260 0.780161590 0.619785240 0.909865420 0.182662800 0.720281360 0.907471770 0.182662800 0.279718640 0.090134580 0.817337200 0.279718640 0.092528230 0.817337200 0.720281360 0.079281720 0.247362360 0.328027770 0.673355920 0.247362360 0.671972230 0.920718280 0.752637640 0.671972230 0.326644080 0.752637640 0.328027770 0.954502090 0.392844780 0.288349240 0.652653130 0.392844780 0.711650760 0.045497910 0.607155220 0.711650760 0.347346870 0.607155220 0.288349240 0.700116910 0.000000000 0.818857420 0.299883090 0.000000000 0.181142580 0.656882660 0.000000000 0.955502100 0.343117340 0.000000000 0.044497900 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 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Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025594093 -0.031396710 0.002399019 0.500000000 -0.000000000 0.000000000 0.000000000 0.062793420 0.000000000 0.000000000 0.500000000 0.000000000 0.000412022 -0.000000000 0.053633918 0.000000000 0.000000000 0.500000000 Length of vectors 0.040577904 0.062793420 0.053635500 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 -0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 -0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025594 -0.031397 0.002399 2.000000 0.000000 0.062793 0.000000 1.000000 0.000412 -0.000000 0.053634 1.000000 0.026006 -0.031397 0.056033 2.000000 0.000412 0.062793 0.053634 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 688128 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 22268 dimension x,y,z NGX = 128 NGY = 84 NGZ = 64 dimension x,y,z NGXF= 256 NGYF= 168 NGZF= 128 support grid NGXF= 256 NGYF= 168 NGZF= 128 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 10.88, 11.08, 11.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.77, 22.15, 22.71 a.u. SYSTEM = kainite_222_400_noD2_0.02_e5_accurate POSCAR = kainite_222_400_noD2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 31.88 20.56 15.28*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.873E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.16 75.33 Fermi-wavevector in a.u.,A,eV,Ry = 1.191867 2.252302 19.327705 1.420546 Thomas-Fermi vector in A = 2.327918 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1451.21 direct lattice vectors reciprocal lattice vectors 19.549834920 0.000000000 -0.150184030 0.051188186 -0.062793420 0.004798039 9.774917460 7.962617720 -0.075092010 0.000000000 0.125586840 0.000000000 -0.874454720 0.000000000 9.329176660 0.000824044 -0.000000000 0.107267836 length of vectors 19.550411777 12.607851963 9.370069808 0.081155808 0.125586840 0.107271001 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02559409 -0.03139671 0.00239902 0.250 0.00000000 0.06279342 0.00000000 0.125 0.00041202 -0.00000000 0.05363392 0.125 0.02600611 -0.03139671 0.05603294 0.250 0.00041202 0.06279342 0.05363392 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 -0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 -0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69447402 0.00000000 0.42445951 0.30552598 0.00000000 0.57554049 0.18877527 0.00000000 0.91517200 0.81122473 0.00000000 0.08482800 0.88433078 0.61912702 0.84762000 0.49654220 0.61912702 0.15238000 0.11566922 0.38087298 0.15238000 0.50345780 0.38087298 0.84762000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75040438 0.49925937 0.24920503 0.75033625 0.49925937 0.75079497 0.24959562 0.50074063 0.75079497 0.24966375 0.50074063 0.24920503 0.76715756 0.66226614 0.51711451 0.57057630 0.66226614 0.48288549 0.23284244 0.33773386 0.48288549 0.42942370 0.33773386 0.51711451 0.73171118 0.33681508 0.98423210 0.93147374 0.33681508 0.01576790 0.26828882 0.66318492 0.01576790 0.06852626 0.66318492 0.98423210 0.21087555 0.00000000 0.26208534 0.78912445 0.00000000 0.73791466 0.12995648 0.00000000 0.58068829 0.87004352 0.00000000 0.41931171 0.79129885 0.78239953 0.13823723 0.42630162 0.78239953 0.86176277 0.20870115 0.21760047 0.86176277 0.57369838 0.21760047 0.13823723 0.83453478 0.47326845 0.92089058 0.69219676 0.47326845 0.07910942 0.16546522 0.52673155 0.07910942 0.30780324 0.52673155 0.92089058 0.81222129 0.52404840 0.42109705 0.66373032 0.52404840 0.57890295 0.18777871 0.47595160 0.57890295 0.33626968 0.47595160 0.42109705 0.75704246 0.63688483 0.66092560 0.60607271 0.63688483 0.33907440 0.24295754 0.36311517 0.33907440 0.39392729 0.36311517 0.66092560 0.65895546 0.82625144 0.45487682 0.51479310 0.82625144 0.54512318 0.34104454 0.17374856 0.54512318 0.48520690 0.17374856 0.45487682 0.98563759 0.17074581 0.96387706 0.84361661 0.17074581 0.03612294 0.01436241 0.82925419 0.03612294 0.15638339 0.82925419 0.96387706 0.89613531 0.36768513 0.16331320 0.73617955 0.36768513 0.83668680 0.10386469 0.63231487 0.83668680 0.26382045 0.63231487 0.16331320 0.83737300 0.67471039 0.53022572 0.48791661 0.67471039 0.46977428 0.16262700 0.32528961 0.46977428 0.51208339 0.32528961 0.53022572 0.00953579 0.33080766 0.01574339 0.65965656 0.33080766 0.98425661 0.99046421 0.66919234 0.98425661 0.34034344 0.66919234 0.01574339 0.05297277 0.00000000 0.24562224 0.94702723 0.00000000 0.75437776 0.53296913 0.00000000 0.71341541 0.46703087 0.00000000 0.28658459 0.03597570 0.34551661 0.65073203 0.61850769 0.34551661 0.34926797 0.96402430 0.65448339 0.34926797 0.38149231 0.65448339 0.65073203 0.66828147 0.72710216 0.17008697 0.60461637 0.72710216 0.82991303 0.33171853 0.27289784 0.82991303 0.39538363 0.27289784 0.17008697 0.88483838 0.27102299 0.66298332 0.84413864 0.27102299 0.33701668 0.11516162 0.72897701 0.33701668 0.15586136 0.72897701 0.66298332 0.01212300 0.36988316 0.33898967 0.61799384 0.36988316 0.66101033 0.98787700 0.63011684 0.66101033 0.38200616 0.63011684 0.33898967 0.65303848 0.00000000 0.85002771 0.34696152 0.00000000 0.14997229 0.10120236 0.00000000 0.22037395 0.89879764 0.00000000 0.77962605 0.06142401 0.00000000 0.35151069 0.93857599 0.00000000 0.64848931 0.58194641 0.00000000 0.75826369 0.41805359 0.00000000 0.24173631 0.50644597 0.00000000 0.79592679 0.49355403 0.00000000 0.20407321 0.09379248 0.30177139 0.72643518 0.60443613 0.30177139 0.27356482 0.90620752 0.69822861 0.27356482 0.39556387 0.69822861 0.72643518 0.05546276 0.24860801 0.61843112 0.69592923 0.24860801 0.38156888 0.94453724 0.75139199 0.38156888 0.30407077 0.75139199 0.61843112 0.71553004 0.72352614 0.13222701 0.56094381 0.72352614 0.86777299 0.28446996 0.27647386 0.86777299 0.43905619 0.27647386 0.13222701 0.64873632 0.78610850 0.26248036 0.56515518 0.78610850 0.73751964 0.35126368 0.21389150 0.73751964 0.43484482 0.21389150 0.26248036 0.94892987 0.21983841 0.61978524 0.83123174 0.21983841 0.38021476 0.05107013 0.78016159 0.38021476 0.16876826 0.78016159 0.61978524 0.90986542 0.18266280 0.72028136 0.90747177 0.18266280 0.27971864 0.09013458 0.81733720 0.27971864 0.09252823 0.81733720 0.72028136 0.07928172 0.24736236 0.32802777 0.67335592 0.24736236 0.67197223 0.92071828 0.75263764 0.67197223 0.32664408 0.75263764 0.32802777 0.95450209 0.39284478 0.28834924 0.65265313 0.39284478 0.71165076 0.04549791 0.60715522 0.71165076 0.34734687 0.60715522 0.28834924 0.70011691 0.00000000 0.81885742 0.29988309 0.00000000 0.18114258 0.65688266 0.00000000 0.95550210 0.34311734 0.00000000 0.04449790 position of ions in cartesian coordinates (Angst): 13.20568183 0.00000000 3.85555885 5.46969837 0.00000000 5.32343378 2.89024889 0.00000000 8.50945023 15.78513131 0.00000000 0.66954240 22.59923097 4.92987178 7.72829287 15.62598415 4.92987178 1.30051574 5.85106669 3.03274594 1.37560775 12.82431351 3.03274594 7.80338488 9.33769010 0.00000000 4.58949631 0.00000000 0.00000000 0.00000000 4.45023137 3.98130886 4.62704232 14.22514883 3.98130886 4.55195031 19.33258237 3.97541151 2.17468861 18.89263275 3.97541151 6.85412000 9.11771529 3.98720621 6.92921201 9.55766491 3.98720621 2.24978062 21.01920729 5.27337210 4.65930691 17.20600783 5.27337210 4.36950170 7.43109037 2.68924562 4.44459371 11.24428983 2.68924562 4.73439892 16.73650598 2.68192972 9.04689168 21.48870914 2.68192972 -0.01808308 11.71379168 5.28068800 0.05700894 6.96158852 5.28068800 9.12198370 3.89340043 0.00000000 2.41337030 14.78197977 0.00000000 6.76562233 2.03284211 0.00000000 5.39782625 16.64253809 0.00000000 3.78116638 22.99677052 6.22994836 1.11204714 15.22844460 6.22994836 7.91676147 5.45352714 1.73266936 7.99185348 13.22185306 1.73266936 1.18713915 20.13590010 3.76845575 8.43027843 18.08931482 3.76845575 0.59853018 8.31439756 4.19416197 0.67362219 10.36098284 4.19416197 8.50537044 20.63309169 4.17279708 3.76715426 17.59212363 4.17279708 5.26165435 7.81720597 3.78982064 5.33674636 10.85817403 3.78982064 3.84224627 20.44760225 5.07127043 6.00437103 17.77761287 5.07127043 3.02443757 8.00269541 2.89134729 3.09952959 10.67268479 2.89134729 6.07946305 20.56124091 6.57912436 4.08261674 17.66397421 6.57912436 4.94619186 7.88905675 1.38349336 5.02128388 10.78632345 1.38349336 4.15770876 20.09521153 1.35958361 8.83133070 18.13000379 1.35958361 0.19747790 8.35508613 6.60303411 0.27256992 10.32029387 6.60303411 8.90642272 20.97057917 2.92773613 1.36138227 17.25463575 2.92773613 7.66742634 7.47971849 5.03488159 7.74251835 11.19566191 5.03488159 1.43647428 22.50208390 5.37246091 4.77014400 15.72313122 5.37246091 4.25866461 5.94821376 2.59015681 4.33375662 12.72716644 2.59015681 4.84523601 3.40627381 2.63409494 0.12059973 15.26910659 2.63409494 9.05839290 25.04402385 5.32852278 8.98330089 13.18119107 5.32852278 0.04550772 0.82082338 0.00000000 2.28349760 17.85455682 0.00000000 6.89549503 9.79560904 0.00000000 6.57553494 8.87977116 0.00000000 2.60345769 3.51167964 2.75121668 6.03944555 15.16370056 2.75121668 3.13954708 24.93861802 5.21140104 3.06445507 13.28659710 5.21140104 5.96435354 20.02342266 5.78963654 1.43180662 18.20179246 5.78963654 7.59700198 8.42687500 2.17298118 7.67209400 10.24850520 2.17298118 1.50689864 19.36792272 2.15805246 6.03184826 18.85729259 2.15805246 2.99696034 9.08237494 5.80456526 3.07205236 9.59300507 5.80456526 6.10694028 3.55614889 2.94523820 3.13289857 15.11923131 2.94523820 6.04609407 24.89414877 5.01737952 5.97100205 13.33106635 5.01737952 3.05780655 12.02348374 0.00000000 7.83198272 6.65189646 0.00000000 1.34700991 1.78578239 0.00000000 2.04070853 16.88959781 0.00000000 7.13828410 0.89344907 0.00000000 3.27008042 17.78193113 0.00000000 5.90891221 10.71388899 0.00000000 6.98657686 7.96149121 0.00000000 2.19241577 9.20493317 0.00000000 7.34928154 9.47044703 0.00000000 1.82971109 4.14818326 2.40289022 6.74029537 14.52719694 2.40289022 2.43869726 24.30211440 5.55972750 2.36360525 13.92310072 5.55972750 6.66520336 2.97362057 1.97957055 5.74245507 15.70175963 1.97957055 3.43653756 25.47667709 5.98304717 3.36144555 12.74853803 5.98304717 5.66736306 20.94527593 5.76116206 1.07177692 17.27993900 5.76116206 7.95703169 7.50502173 2.20145566 8.03212370 11.17035866 2.20145566 1.14686893 20.13730648 6.25948147 2.29226535 18.08790864 6.25948147 6.73654326 8.31299118 1.70313625 6.81163527 10.36238902 1.70313625 2.36735736 20.15835049 1.75048922 5.62306378 18.06686502 1.75048922 3.40574482 8.29194717 6.21212850 3.48083684 10.38343264 6.21212850 5.69815580 18.94337912 1.45447405 6.56926828 19.28183581 1.45447405 2.45954032 9.50691854 6.50814367 2.53463234 9.16846185 6.50814367 6.64436030 3.68104576 1.96965191 3.02974723 14.99433444 1.96965191 6.14924540 24.76925190 5.99296581 6.07415339 13.45596322 5.99296581 2.95465522 22.24823524 3.12807281 2.51721053 15.97697988 3.12807281 6.51159808 6.20206242 4.83454491 6.58669009 12.47331778 4.83454491 2.59230254 12.97111628 0.00000000 7.53411915 5.70426392 0.00000000 1.64487348 12.00640424 0.00000000 8.81539460 6.66897596 0.00000000 0.36359803 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26395 k-point 2 : 0.5000-0.0000 0.0000 plane waves: 26378 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26286 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26364 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 26372 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26368 maximum and minimum number of plane-waves per node : 26395 26286 maximum number of plane-waves: 26395 maximum index in each direction: IXMAX= 31 IYMAX= 20 IZMAX= 15 IXMIN= -32 IYMIN= -21 IZMIN= -15 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 128 NGY is ok and might be reduce to 84 NGZ is ok and might be reduce to 64 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 265497. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 153753. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 28925. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 63 NGY = 41 NGZ = 31 (NGX =256 NGY =168 NGZ =128) gives a total of 80073 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 717 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.157 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.3593128E+04 (-0.2511087E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -12536.81089807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1788.33119150 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02668323 eigenvalues EBANDS = -1397.50480062 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3593.12765029 eV energy without entropy = 3593.15433352 energy(sigma->0) = 3593.14099191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4050196E+04 (-0.3969340E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -12536.81089807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1788.33119150 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5447.72739330 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.06825916 eV energy without entropy = -457.06825916 energy(sigma->0) = -457.06825916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.2879344E+03 (-0.2868195E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -12536.81089807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1788.33119150 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5735.66183570 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -745.00270156 eV energy without entropy = -745.00270156 energy(sigma->0) = -745.00270156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) :-0.5967401E+01 (-0.5953440E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -12536.81089807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1788.33119150 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5741.62923710 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.97010296 eV energy without entropy = -750.97010296 energy(sigma->0) = -750.97010296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.3193791E+00 (-0.3192800E+00) number of electron 559.9999978 magnetization augmentation part 42.3074022 magnetization Broyden mixing: rms(total) = 0.12873E+02 rms(broyden)= 0.12870E+02 rms(prec ) = 0.13387E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -12536.81089807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1788.33119150 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5741.94861617 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.28948203 eV energy without entropy = -751.28948203 energy(sigma->0) = -751.28948203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7577472E+02 (-0.3042609E+02) number of electron 559.9999983 magnetization augmentation part 35.2610604 magnetization Broyden mixing: rms(total) = 0.69169E+01 rms(broyden)= 0.69161E+01 rms(prec ) = 0.69645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 1.6790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13355.80059993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1846.31516429 PAW double counting = 41813.79386631 -41452.61095289 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4883.99628779 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.51476510 eV energy without entropy = -675.51476510 energy(sigma->0) = -675.51476510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4416402E+00 (-0.2150460E+01) number of electron 559.9999983 magnetization augmentation part 34.8219108 magnetization Broyden mixing: rms(total) = 0.15831E+01 rms(broyden)= 0.15830E+01 rms(prec ) = 0.16241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 1.1193 1.8428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13525.18185612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.96545353 PAW double counting = 59949.54810511 -59590.87032432 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4725.20182846 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.95640534 eV energy without entropy = -675.95640534 energy(sigma->0) = -675.95640534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.9648044E-01 (-0.1335954E+00) number of electron 559.9999983 magnetization augmentation part 35.1105413 magnetization Broyden mixing: rms(total) = 0.37734E+00 rms(broyden)= 0.37732E+00 rms(prec ) = 0.40992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 1.0853 1.3255 2.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13539.45461241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.35902835 PAW double counting = 64555.03517774 -64197.18090420 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4711.40265929 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.85992490 eV energy without entropy = -675.85992490 energy(sigma->0) = -675.85992490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2929337E-01 (-0.2031341E-01) number of electron 559.9999983 magnetization augmentation part 35.0283937 magnetization Broyden mixing: rms(total) = 0.10064E+00 rms(broyden)= 0.10062E+00 rms(prec ) = 0.11823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 2.2999 1.0820 1.0820 1.7220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13574.41204190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.95356576 PAW double counting = 65948.37785438 -65591.32758023 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4678.26506119 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.88921827 eV energy without entropy = -675.88921827 energy(sigma->0) = -675.88921827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.1392023E-01 (-0.4364728E-02) number of electron 559.9999983 magnetization augmentation part 35.0026766 magnetization Broyden mixing: rms(total) = 0.52545E-01 rms(broyden)= 0.52538E-01 rms(prec ) = 0.60804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 2.1857 2.1857 1.1354 1.1354 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13583.62487513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1863.57771160 PAW double counting = 66067.29012226 -65710.23655534 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4669.69358680 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.90313849 eV energy without entropy = -675.90313849 energy(sigma->0) = -675.90313849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2599927E-02 (-0.8942087E-03) number of electron 559.9999983 magnetization augmentation part 35.0121645 magnetization Broyden mixing: rms(total) = 0.21783E-01 rms(broyden)= 0.21778E-01 rms(prec ) = 0.28596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 2.5461 2.2586 1.3060 1.0787 1.0541 1.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13585.62434402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1863.67259593 PAW double counting = 65963.84586083 -65606.68726980 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4667.89662628 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.90573842 eV energy without entropy = -675.90573842 energy(sigma->0) = -675.90573842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4537603E-03 (-0.2920665E-03) number of electron 559.9999983 magnetization augmentation part 35.0109212 magnetization Broyden mixing: rms(total) = 0.83254E-02 rms(broyden)= 0.83220E-02 rms(prec ) = 0.12238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5542 2.7082 2.3554 1.6719 1.0478 1.0478 1.0241 1.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13588.67326607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1863.84857825 PAW double counting = 65980.09483725 -65622.89790168 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4665.06248484 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.90619218 eV energy without entropy = -675.90619218 energy(sigma->0) = -675.90619218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1815120E-04 (-0.1144770E-03) number of electron 559.9999983 magnetization augmentation part 35.0125927 magnetization Broyden mixing: rms(total) = 0.45635E-02 rms(broyden)= 0.45605E-02 rms(prec ) = 0.63104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5695 3.0511 2.3665 1.8615 1.1057 1.1057 0.9390 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13589.55085615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1863.87609813 PAW double counting = 65982.14814040 -65624.92173007 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4664.24190754 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.90621033 eV energy without entropy = -675.90621033 energy(sigma->0) = -675.90621033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2472027E-04 (-0.3060644E-04) number of electron 559.9999983 magnetization augmentation part 35.0125183 magnetization Broyden mixing: rms(total) = 0.22845E-02 rms(broyden)= 0.22826E-02 rms(prec ) = 0.30726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 3.3222 2.4289 2.0392 1.3746 1.1520 1.1520 0.9745 1.0023 1.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13589.95497565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1863.88642484 PAW double counting = 65984.39808893 -65627.16927614 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4663.85049250 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.90618561 eV energy without entropy = -675.90618561 energy(sigma->0) = -675.90618561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7807590E-05 (-0.5950919E-05) number of electron 559.9999983 magnetization augmentation part 35.0125183 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.85956111 Ewald energy TEWEN = -21600.95363235 -Hartree energ DENC = -13590.03671034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1863.88397998 PAW double counting = 65987.16403383 -65629.94139657 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4663.76012961 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.90617780 eV energy without entropy = -675.90617780 energy(sigma->0) = -675.90617780 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0758 2 -35.0758 3 -34.8300 4 -34.8300 5 -34.5432 6 -34.5432 7 -34.5432 8 -34.5432 9 -38.5758 10 -39.4891 11 -38.5692 12 -38.5692 13 -38.5563 14 -38.5563 15 -38.5563 16 -38.5563 17 -94.7718 18 -94.7718 19 -94.7718 20 -94.7718 21 -94.5969 22 -94.5969 23 -94.5969 24 -94.5969 25 -93.6958 26 -93.6958 27 -93.5495 28 -93.5495 29 -93.0210 30 -93.0210 31 -93.0210 32 -93.0210 33 -74.2124 34 -74.2124 35 -74.2124 36 -74.2124 37 -74.2915 38 -74.2915 39 -74.2915 40 -74.2915 41 -74.3519 42 -74.3519 43 -74.3519 44 -74.3519 45 -74.5193 46 -74.5193 47 -74.5193 48 -74.5193 49 -74.3923 50 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-.361E-14 0.266E-14 0.711E-14 -.230E-11 -.129E-11 -.694E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20568 0.00000 3.85556 0.003710 -0.000000 -0.001200 5.46970 0.00000 5.32343 -0.003710 -0.000000 0.001200 2.89025 0.00000 8.50945 -0.008649 -0.000000 -0.002106 15.78513 0.00000 0.66954 0.008649 -0.000000 0.002106 22.59923 4.92987 7.72829 0.004202 0.002203 0.002093 15.62598 4.92987 1.30052 -0.004202 0.002203 -0.002093 5.85107 3.03275 1.37561 -0.004202 -0.002203 -0.002093 12.82431 3.03275 7.80338 0.004202 -0.002203 0.002093 9.33769 0.00000 4.58950 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45023 3.98131 4.62704 0.000000 -0.000000 -0.000000 14.22515 3.98131 4.55195 0.000000 -0.000000 -0.000000 19.33258 3.97541 2.17469 -0.003972 0.007154 -0.004073 18.89263 3.97541 6.85412 0.003972 0.007154 0.004073 9.11772 3.98721 6.92921 0.003972 -0.007154 0.004073 9.55766 3.98721 2.24978 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-0.000000 -0.014427 12.00640 0.00000 8.81539 0.017772 -0.000000 -0.003245 6.66898 0.00000 0.36360 -0.017772 -0.000000 0.003245 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9061778033 eV energy without entropy= -675.9061778033 energy(sigma->0) = -675.90617780 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4305244E-01 (-0.1376045E+00) number of electron 559.9999986 magnetization augmentation part 34.9414781 magnetization free energy = -0.675949238048E+03 energy without entropy= -0.675949238048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3475599E-01 (-0.1175133E-01) number of electron 559.9999986 magnetization augmentation part 35.0686242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 1.2902 free energy = -0.675914482061E+03 energy without entropy= -0.675914482061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3480065E-02 (-0.1385120E-02) number of electron 559.9999986 magnetization augmentation part 35.0718986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 1.0866 1.5498 free energy = -0.675911001997E+03 energy without entropy= -0.675911001997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1975276E-03 (-0.1559212E-03) number of electron 559.9999986 magnetization augmentation part 35.0531441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 1.1149 1.1149 2.0072 free energy = -0.675910804469E+03 energy without entropy= -0.675910804469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6304 total energy-change (2. order) :-0.5242319E-04 (-0.2219058E-04) number of electron 559.9999986 magnetization augmentation part 35.0516254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 1.7320 1.7320 1.0205 1.0205 free energy = -0.675910856892E+03 energy without entropy= -0.675910856892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2225675E-04 (-0.4080098E-05) number of electron 559.9999986 magnetization augmentation part 35.0500657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 1.9129 1.9129 1.0307 1.0307 1.3837 free energy = -0.675910879149E+03 energy without entropy= -0.675910879149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1635696E-04 (-0.7703924E-06) number of electron 559.9999986 magnetization augmentation part 35.0496073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.3178 1.8010 1.6859 1.0343 1.0343 0.9793 free energy = -0.675910895506E+03 energy without entropy= -0.675910895506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.5215188E-05 (-0.3011381E-06) number of electron 559.9999986 magnetization augmentation part 35.0496073 magnetization free energy = -0.675910900721E+03 energy without entropy= -0.675910900721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0462 2 -35.0462 3 -34.8029 4 -34.8029 5 -34.5120 6 -34.5120 7 -34.5120 8 -34.5120 9 -38.5393 10 -39.4514 11 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-38.5414 95 -37.9319 96 -37.9319 97 -37.9319 98 -37.9319 99 -38.4962 100 -38.4961 101 -38.4962 102 -38.4961 103 -37.8042 104 -37.8042 105 -37.8042 106 -37.8042 107 -38.0836 108 -38.0835 109 -38.0836 110 -38.0835 111 -38.3611 112 -38.3611 113 -38.3611 114 -38.3611 115 -38.3128 116 -38.3129 117 -38.3128 118 -38.3129 119 -38.1778 120 -38.1778 121 -38.1778 122 -38.1778 123 -37.8239 124 -37.8240 125 -37.8239 126 -37.8240 127 -38.1904 128 -38.1904 129 -38.2727 130 -38.2727 E-fermi : 0.1385 XC(G=0): -8.8043 alpha+bet : -8.1470 Fermi energy: 0.1384899185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7801 2.00000 2 -27.7801 2.00000 3 -27.5496 2.00000 4 -27.5495 2.00000 5 -27.2604 2.00000 6 -27.2603 2.00000 7 -27.2516 2.00000 8 -27.2515 2.00000 9 -23.3194 2.00000 10 -23.3087 2.00000 11 -23.2558 2.00000 12 -23.2524 2.00000 13 -23.1034 2.00000 14 -23.0944 2.00000 15 -23.0443 2.00000 16 -23.0366 2.00000 17 -20.1894 2.00000 18 -20.1764 2.00000 19 -19.6065 2.00000 20 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0.174E+02 0.704E+01 0.189E-11 -.243E+01 0.336E-04 -.698E-07 -.967E-04 0.125E+02 -.168E-05 -.781E+02 -.128E+02 0.110E-06 0.863E+02 0.341E+00 0.628E-11 -.807E+01 0.380E-04 0.601E-07 -.583E-04 -.125E+02 0.168E-05 0.781E+02 0.128E+02 -.110E-06 -.863E+02 -.341E+00 -.628E-11 0.807E+01 -.380E-04 -.601E-07 0.583E-04 ----------------------------------------------------------------------------------------------- 0.304E-10 -.177E-10 -.709E-10 -.769E-12 -.306E-15 0.441E-12 -.258E-13 0.888E-14 -.355E-14 0.940E-11 0.792E-11 0.522E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18773 -0.00000 3.84958 0.007643 -0.000000 0.000969 5.46140 -0.00000 5.31742 -0.007643 0.000000 -0.000969 2.88460 -0.00000 8.50060 -0.006555 0.000000 -0.002995 15.76453 -0.00000 0.66640 0.006555 -0.000000 0.002995 22.56823 4.92388 7.71716 0.006653 0.003699 -0.000369 15.60487 4.92388 1.29658 -0.006653 0.003699 0.000369 5.84289 3.02889 1.37321 -0.006653 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20.53337 6.57081 4.07615 -0.039312 0.089161 -0.032182 17.63973 6.57081 4.93759 0.039312 0.089161 0.032182 7.87775 1.38195 5.01422 0.039312 -0.089161 0.032182 10.77139 1.38195 4.15278 -0.039312 -0.089161 -0.032182 20.06612 1.35836 8.81982 -0.046304 -0.064516 -0.031029 18.10698 1.35836 0.19393 0.046304 -0.064516 0.031029 8.34499 6.59441 0.27055 0.046304 0.064516 0.031029 10.30414 6.59441 8.89644 -0.046304 0.064516 -0.031029 20.94092 2.92421 1.35695 -0.027732 0.006535 0.007263 17.23218 2.92421 7.65679 0.027732 0.006535 -0.007263 7.47020 5.02855 7.73342 0.027732 -0.006535 -0.007263 11.17893 5.02855 1.43358 -0.027732 -0.006535 0.007263 22.47117 5.36548 4.76131 0.047400 0.001534 0.001683 15.70193 5.36548 4.25243 -0.047400 0.001534 -0.001683 5.93994 2.58728 4.32906 -0.047400 -0.001534 -0.001683 12.70919 2.58728 4.83794 0.047400 -0.001534 0.001683 3.40169 2.63054 0.11995 0.042965 0.000526 0.000901 15.24744 2.63054 9.04705 -0.042965 0.000526 -0.000901 25.00942 5.32222 8.97042 -0.042965 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0.020653 25.44252 5.97552 3.35380 0.040347 0.041301 0.020653 12.73058 5.97552 5.65994 -0.040347 0.041301 -0.020653 20.91702 5.75423 1.06594 0.025770 -0.000876 -0.044374 17.25608 5.75423 7.94781 -0.025770 -0.000876 0.044374 7.49410 2.19853 8.02443 -0.025770 0.000876 0.044374 11.15504 2.19853 1.14257 0.025770 0.000876 -0.044374 20.11176 6.25189 2.28690 0.026592 0.004923 0.007316 18.06134 6.25189 6.72684 -0.026592 0.004923 -0.007316 8.29936 1.70087 6.80347 -0.026592 -0.004923 -0.007316 10.34978 1.70087 2.36353 0.026592 -0.004923 0.007316 20.13078 1.74857 5.61421 0.010998 0.002949 -0.008399 18.04232 1.74857 3.39953 -0.010998 0.002949 0.008399 8.28033 6.20419 3.47616 -0.010998 -0.002949 0.008399 10.36880 6.20419 5.69084 0.010998 -0.002949 -0.008399 18.91630 1.45279 6.55975 -0.026753 -0.003073 0.007777 19.25680 1.45279 2.45399 0.026753 -0.003073 -0.007777 9.49482 6.49997 2.53062 0.026753 0.003073 -0.007777 9.15432 6.49997 6.63638 -0.026753 0.003073 0.007777 3.67608 1.96705 3.02597 0.013668 -0.009878 -0.003217 14.97305 1.96705 6.14103 -0.013668 -0.009878 0.003217 24.73504 5.98571 6.06440 -0.013668 0.009878 0.003217 13.43806 5.98571 2.94934 0.013668 0.009878 -0.003217 22.21866 3.12449 2.51103 -0.038077 0.020044 -0.025374 15.95444 3.12449 6.50271 0.038077 0.020044 0.025374 6.19245 4.82827 6.57934 0.038077 -0.020044 0.025374 12.45668 4.82827 2.58766 -0.038077 -0.020044 -0.025374 12.95230 -0.00000 7.52536 0.066109 0.000000 -0.010440 5.69684 -0.00000 1.64164 -0.066109 -0.000000 0.010440 11.98991 -0.00000 8.80469 0.012990 -0.000000 0.067667 6.65923 -0.00000 0.36230 -0.012990 0.000000 -0.067667 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9109007211 eV energy without entropy= -675.9109007211 energy(sigma->0) = -675.91090072 d Force = 0.1086487E-02[-0.658E-03, 0.283E-02] d Energy = 0.4722918E-02-0.364E-02 d Force =-0.3303911E+01[-0.332E+01,-0.329E+01] d Ewald = 0.2176023E+02-0.251E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.004723 1 .order -0.004946 -0.014384 0.004492 (g-gl).g = 0.144E-01 g.g = 0.144E-01 gl.gl = 0.000E+00 g(Force) = 0.283E-02 g(Stress)= 0.115E-01 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.74869 (harmonic = 0.76204) maximal distance =0.00124547 next E = -675.911469 (d E = -0.00529) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3025994E-02 (-0.8695812E-02) number of electron 559.9999985 magnetization augmentation part 35.0665365 magnetization free energy = -0.675913921500E+03 energy without entropy= -0.675913921500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2170342E-02 (-0.7402727E-03) number of electron 559.9999985 magnetization augmentation part 35.0344339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 1.2960 free energy = -0.675911751158E+03 energy without entropy= -0.675911751158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2159879E-03 (-0.8834178E-04) number of electron 559.9999985 magnetization augmentation part 35.0335720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 1.0942 1.5695 free energy = -0.675911535170E+03 energy without entropy= -0.675911535170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.2621335E-04 (-0.1006014E-04) number of electron 559.9999985 magnetization augmentation part 35.0383556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 1.1188 1.1188 2.0431 free energy = -0.675911508957E+03 energy without entropy= -0.675911508957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1046938E-04 (-0.1191734E-05) number of electron 559.9999985 magnetization augmentation part 35.0384411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 1.7426 1.7426 1.0306 1.0306 free energy = -0.675911498488E+03 energy without entropy= -0.675911498488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4161069E-05 (-0.3295318E-06) number of electron 559.9999985 magnetization augmentation part 35.0384411 magnetization free energy = -0.675911494327E+03 energy without entropy= -0.675911494327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0533 2 -35.0533 3 -34.8098 4 -34.8098 5 -34.5193 6 -34.5193 7 -34.5193 8 -34.5193 9 -38.5485 10 -39.4614 11 -38.5329 12 -38.5329 13 -38.5223 14 -38.5223 15 -38.5223 16 -38.5223 17 -94.7517 18 -94.7517 19 -94.7517 20 -94.7517 21 -94.5808 22 -94.5808 23 -94.5808 24 -94.5808 25 -93.6813 26 -93.6813 27 -93.5393 28 -93.5393 29 -93.0045 30 -93.0045 31 -93.0045 32 -93.0045 33 -74.2047 34 -74.2047 35 -74.2047 36 -74.2047 37 -74.2826 38 -74.2826 39 -74.2826 40 -74.2826 41 -74.3295 42 -74.3295 43 -74.3295 44 -74.3295 45 -74.5054 46 -74.5054 47 -74.5054 48 -74.5054 49 -74.3807 50 -74.3807 51 -74.3807 52 -74.3807 53 -74.2994 54 -74.2994 55 -74.2994 56 -74.2994 57 -74.4172 58 -74.4172 59 -74.4172 60 -74.4172 61 -73.9713 62 -73.9713 63 -73.9713 64 -73.9713 65 -75.5056 66 -75.5056 67 -74.4737 68 -74.4737 69 -74.9010 70 -74.9010 71 -74.9010 72 -74.9010 73 -74.4694 74 -74.4694 75 -74.4694 76 -74.4694 77 -74.7228 78 -74.7228 79 -74.7228 80 -74.7228 81 -74.6684 82 -74.6684 83 -74.6684 84 -74.6684 85 -74.7303 86 -74.7303 87 -38.6936 88 -38.6936 89 -38.9943 90 -38.9943 91 -37.4601 92 -37.4601 93 -38.5397 94 -38.5397 95 -37.9314 96 -37.9314 97 -37.9314 98 -37.9314 99 -38.4964 100 -38.4964 101 -38.4964 102 -38.4964 103 -37.8060 104 -37.8060 105 -37.8060 106 -37.8060 107 -38.0871 108 -38.0871 109 -38.0871 110 -38.0871 111 -38.3655 112 -38.3655 113 -38.3655 114 -38.3655 115 -38.3174 116 -38.3175 117 -38.3174 118 -38.3175 119 -38.1825 120 -38.1825 121 -38.1825 122 -38.1825 123 -37.8257 124 -37.8258 125 -37.8257 126 -37.8258 127 -38.1888 128 -38.1888 129 -38.2725 130 -38.2725 E-fermi : 0.1186 XC(G=0): -8.8005 alpha+bet : -8.1398 Fermi energy: 0.1186185738 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7872 2.00000 2 -27.7872 2.00000 3 -27.5564 2.00000 4 -27.5563 2.00000 5 -27.2676 2.00000 6 -27.2675 2.00000 7 -27.2588 2.00000 8 -27.2587 2.00000 9 -23.3165 2.00000 10 -23.3057 2.00000 11 -23.2531 2.00000 12 -23.2497 2.00000 13 -23.1024 2.00000 14 -23.0934 2.00000 15 -23.0436 2.00000 16 -23.0359 2.00000 17 -20.1908 2.00000 18 -20.1778 2.00000 19 -19.6063 2.00000 20 -19.5795 2.00000 21 -19.5729 2.00000 22 -19.5694 2.00000 23 -19.4889 2.00000 24 -19.4867 2.00000 25 -19.4394 2.00000 26 -19.4223 2.00000 27 -19.4070 2.00000 28 -19.3722 2.00000 29 -19.3667 2.00000 30 -19.3299 2.00000 31 -19.3191 2.00000 32 -19.3017 2.00000 33 -19.2978 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-.340E+00 -.469E-11 0.805E+01 0.268E-04 -.233E-07 0.172E-03 ----------------------------------------------------------------------------------------------- 0.342E-10 0.629E-10 0.172E-09 0.409E-13 0.262E-12 0.156E-12 0.133E-13 -.338E-13 0.178E-14 0.546E-11 -.124E-10 -.263E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19225 -0.00000 3.85108 0.006644 -0.000000 0.000299 5.46348 -0.00000 5.31893 -0.006644 0.000000 -0.000299 2.88602 -0.00000 8.50282 -0.007071 0.000000 -0.002787 15.76971 -0.00000 0.66719 0.007071 -0.000000 0.002787 22.57602 4.92538 7.71996 0.006037 0.003342 0.000366 15.61018 4.92538 1.29757 -0.006037 0.003342 -0.000366 5.84494 3.02986 1.37381 -0.006037 -0.003342 -0.000366 12.81079 3.02986 7.79620 0.006037 -0.003342 0.000366 9.32786 -0.00000 4.58501 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.44525 3.97762 4.62313 0.000000 -0.000000 -0.000000 14.21048 3.97762 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6.50494 0.026641 0.016547 0.019271 6.19487 4.82985 6.58118 0.026641 -0.016547 0.019271 12.46086 4.82985 2.58883 -0.026641 -0.016547 -0.019271 12.95703 -0.00000 7.52756 0.047142 0.000000 -0.004096 5.69870 -0.00000 1.64245 -0.047142 -0.000000 0.004096 11.99405 -0.00000 8.80738 0.014197 -0.000000 0.049770 6.66168 -0.00000 0.36263 -0.014197 0.000000 -0.049770 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9114943265 eV energy without entropy= -675.9114943265 energy(sigma->0) = -675.91149433 d Force = 0.5534335E-04[-0.549E-04, 0.166E-03] d Energy = 0.5936055E-03-0.538E-03 d Force = 0.8351481E+00[ 0.834E+00, 0.836E+00] d Ewald =-0.5469596E+01 0.630E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1514964E-01 (-0.1319212E+00) number of electron 559.9999991 magnetization augmentation part 34.9798728 magnetization free energy = -0.675926648128E+03 energy without entropy= -0.675926648128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1111530E-01 (-0.6371982E-02) number of electron 559.9999991 magnetization augmentation part 35.0399823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 1.0313 free energy = -0.675915532827E+03 energy without entropy= -0.675915532827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1512707E-02 (-0.4304706E-03) number of electron 559.9999991 magnetization augmentation part 35.0460302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 1.2694 1.3539 free energy = -0.675914020121E+03 energy without entropy= -0.675914020121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1728415E-03 (-0.1275918E-03) number of electron 559.9999991 magnetization augmentation part 35.0324177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 1.6461 1.1613 0.7002 free energy = -0.675913847279E+03 energy without entropy= -0.675913847279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.1592229E-04 (-0.9794146E-05) number of electron 559.9999991 magnetization augmentation part 35.0323036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.0417 1.2107 0.9847 0.9847 free energy = -0.675913863202E+03 energy without entropy= -0.675913863202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1510484E-04 (-0.1856959E-05) number of electron 559.9999991 magnetization augmentation part 35.0313024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 2.4372 1.5206 0.9423 1.0950 1.0950 free energy = -0.675913878306E+03 energy without entropy= -0.675913878306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1195484E-04 (-0.1235166E-05) number of electron 559.9999991 magnetization augmentation part 35.0316012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 2.0338 2.0338 1.2085 0.8814 0.9973 0.9973 free energy = -0.675913890261E+03 energy without entropy= -0.675913890261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9231153E-06 (-0.5737681E-06) number of electron 559.9999991 magnetization augmentation part 35.0316012 magnetization free energy = -0.675913891184E+03 energy without entropy= -0.675913891184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0415 2 -35.0415 3 -34.7981 4 -34.7981 5 -34.5076 6 -34.5076 7 -34.5076 8 -34.5076 9 -38.5060 10 -39.4228 11 -38.5064 12 -38.5064 13 -38.4851 14 -38.4851 15 -38.4851 16 -38.4851 17 -94.7423 18 -94.7423 19 -94.7423 20 -94.7423 21 -94.5749 22 -94.5749 23 -94.5749 24 -94.5749 25 -93.6823 26 -93.6823 27 -93.5340 28 -93.5340 29 -93.0012 30 -93.0012 31 -93.0012 32 -93.0012 33 -74.1854 34 -74.1854 35 -74.1854 36 -74.1854 37 -74.2497 38 -74.2497 39 -74.2497 40 -74.2497 41 -74.3294 42 -74.3294 43 -74.3294 44 -74.3294 45 -74.4879 46 -74.4879 47 -74.4879 48 -74.4879 49 -74.3634 50 -74.3634 51 -74.3634 52 -74.3634 53 -74.3025 54 -74.3025 55 -74.3025 56 -74.3025 57 -74.4177 58 -74.4177 59 -74.4177 60 -74.4177 61 -73.9693 62 -73.9693 63 -73.9693 64 -73.9693 65 -75.4908 66 -75.4908 67 -74.4484 68 -74.4484 69 -74.8842 70 -74.8842 71 -74.8842 72 -74.8842 73 -74.4507 74 -74.4507 75 -74.4507 76 -74.4507 77 -74.6994 78 -74.6994 79 -74.6994 80 -74.6994 81 -74.6545 82 -74.6545 83 -74.6545 84 -74.6545 85 -74.7231 86 -74.7231 87 -38.6645 88 -38.6645 89 -38.9712 90 -38.9712 91 -37.4278 92 -37.4278 93 -38.5025 94 -38.5025 95 -37.9066 96 -37.9066 97 -37.9066 98 -37.9066 99 -38.4714 100 -38.4714 101 -38.4714 102 -38.4714 103 -37.7818 104 -37.7819 105 -37.7818 106 -37.7819 107 -38.0647 108 -38.0646 109 -38.0647 110 -38.0646 111 -38.3444 112 -38.3444 113 -38.3444 114 -38.3444 115 -38.2890 116 -38.2891 117 -38.2890 118 -38.2891 119 -38.1702 120 -38.1703 121 -38.1702 122 -38.1703 123 -37.8026 124 -37.8027 125 -37.8026 126 -37.8027 127 -38.1694 128 -38.1694 129 -38.2529 130 -38.2529 E-fermi : 0.1199 XC(G=0): -8.8096 alpha+bet : -8.1543 Fermi energy: 0.1199056260 k-point 1 : 0.0000 0.0000 0.0000 band 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----------------------------------------------------------------------------------- 13.18289 -0.00000 3.84848 0.007178 0.000000 -0.000220 5.45896 -0.00000 5.31622 -0.007178 -0.000000 0.000220 2.88299 -0.00000 8.49870 -0.010372 0.000000 -0.005410 15.75886 -0.00000 0.66599 0.010372 -0.000000 0.005410 22.55973 4.92247 7.71509 0.004498 0.001894 -0.000222 15.59871 4.92247 1.29590 -0.004498 0.001894 0.000222 5.84041 3.02782 1.37275 -0.004498 -0.001894 0.000222 12.80144 3.02782 7.79194 0.004498 -0.001894 -0.000222 9.32093 -0.00000 4.58235 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.44178 3.97514 4.62077 0.000000 -0.000000 0.000000 14.20007 3.97514 4.54392 0.000000 -0.000000 0.000000 19.29902 3.96993 2.16831 0.003632 0.006341 0.011870 18.85942 3.96993 6.84269 -0.003632 0.006341 -0.011870 9.10113 3.98036 6.91954 -0.003632 -0.006341 -0.011870 9.54072 3.98036 2.24515 0.003632 -0.006341 0.011870 20.98194 5.26555 4.65086 -0.053610 -0.043768 -0.089193 17.17650 5.26555 4.36013 0.053610 -0.043768 0.089193 7.41821 2.68474 4.43698 0.053610 0.043768 0.089193 11.22365 2.68474 4.72771 -0.053610 0.043768 -0.089193 16.70771 2.67838 9.03286 0.030026 0.005256 0.062218 21.45073 2.67838 -0.02186 -0.030026 0.005256 -0.062218 11.69244 5.27191 0.05499 -0.030026 -0.005256 -0.062218 6.94942 5.27191 9.10971 0.030026 -0.005256 0.062218 3.88700 -0.00000 2.40951 0.000295 0.000000 -0.002419 14.75486 -0.00000 6.75518 -0.000295 -0.000000 0.002419 2.02770 -0.00000 5.39010 -0.008170 0.000000 -0.014483 16.61415 -0.00000 3.77459 0.008170 -0.000000 0.014483 22.95921 6.21992 1.10744 0.010924 -0.001204 0.003910 15.19923 6.21992 7.90356 -0.010924 -0.001204 -0.003910 5.44094 1.73037 7.98041 -0.010924 0.001204 -0.003910 13.20092 1.73037 1.18428 0.010924 0.001204 0.003910 20.09804 3.76346 8.41364 0.020045 -0.012726 0.036825 18.06040 3.76346 0.59736 -0.020045 -0.012726 -0.036825 8.30211 4.18682 0.67421 -0.020045 0.012726 -0.036825 10.33975 4.18682 8.49049 0.020045 0.012726 0.036825 20.59635 4.16589 3.75667 0.016893 0.039568 0.048333 17.56209 4.16589 5.25433 -0.016893 0.039568 -0.048333 7.80380 3.78439 5.33118 -0.016893 -0.039568 -0.048333 10.83806 3.78439 3.83351 0.016893 -0.039568 0.048333 20.40956 5.06391 5.99439 -0.006367 0.008197 0.024533 17.74888 5.06391 3.01661 0.006367 0.008197 -0.024533 7.99059 2.88638 3.09345 0.006367 -0.008197 -0.024533 10.65126 2.88638 6.07124 -0.006367 -0.008197 0.024533 20.52465 6.57066 4.07448 0.007943 0.008494 0.002635 17.63379 6.57066 4.93652 -0.007943 0.008494 -0.002635 7.87550 1.37963 5.01336 -0.007943 -0.008494 -0.002635 10.76635 1.37963 4.15133 0.007943 -0.008494 0.002635 20.05687 1.35669 8.81701 0.002998 0.013825 -0.003522 18.10157 1.35669 0.19399 -0.002998 0.013825 0.003522 8.34327 6.59360 0.27083 -0.002998 -0.013825 0.003522 10.29858 6.59360 8.89386 0.002998 -0.013825 -0.003522 20.93166 2.92349 1.35647 -0.008100 0.003907 0.010411 17.22678 2.92349 7.65453 0.008100 0.003907 -0.010411 7.46849 5.02680 7.73137 0.008100 -0.003907 -0.010411 11.17337 5.02680 1.43332 -0.008100 -0.003907 0.010411 22.46347 5.36371 4.75964 0.033750 0.013626 0.014591 15.69497 5.36371 4.25136 -0.033750 0.013626 -0.014591 5.93668 2.58658 4.32821 -0.033750 -0.013626 -0.014591 12.70518 2.58658 4.83649 0.033750 -0.013626 0.014591 3.40133 2.62961 0.11987 0.005977 0.003312 0.009504 15.24052 2.62961 9.04483 -0.005977 0.003312 -0.009504 24.99881 5.32067 8.96798 -0.005977 -0.003312 -0.009504 13.15963 5.32067 0.04302 0.005977 -0.003312 0.009504 0.81792 -0.00000 2.28115 0.031946 -0.000000 0.026666 17.82394 -0.00000 6.88354 -0.031946 0.000000 -0.026666 9.77795 -0.00000 6.56436 -0.010341 -0.000000 0.036142 8.86391 -0.00000 2.60034 0.010341 0.000000 -0.036142 3.50470 2.74793 6.02962 -0.019019 -0.025325 -0.005774 15.13715 2.74793 3.13508 0.019019 -0.025325 0.005774 24.89544 5.20236 3.05823 0.019019 0.025325 0.005774 13.26300 5.20236 5.95277 -0.019019 0.025325 -0.005774 19.98849 5.77843 1.42676 0.033205 0.016767 -0.006908 18.16995 5.77843 7.58424 -0.033205 0.016767 0.006908 8.41165 2.17186 7.66108 -0.033205 -0.016767 0.006908 10.23020 2.17186 1.50361 0.033205 -0.016767 -0.006908 19.33388 2.15682 6.02210 0.008599 -0.021301 0.007415 18.82456 2.15682 2.98890 -0.008599 -0.021301 -0.007415 9.06626 5.79347 3.06574 -0.008599 0.021301 -0.007415 9.57559 5.79347 6.09895 0.008599 0.021301 0.007415 3.55057 2.94184 3.12940 -0.025599 -0.008797 -0.029660 15.09129 2.94184 6.03529 0.025599 -0.008797 0.029660 24.84958 5.00845 5.95845 0.025599 0.008797 0.029660 13.30886 5.00845 3.05255 -0.025599 0.008797 -0.029660 12.00099 -0.00000 7.82068 0.016154 -0.000000 0.028801 6.64087 -0.00000 1.34402 -0.016154 0.000000 -0.028801 1.78356 -0.00000 2.03888 -0.017928 -0.000000 0.009382 16.85830 -0.00000 7.12581 0.017928 0.000000 -0.009382 0.89260 -0.00000 3.26800 0.006041 -0.000000 0.007177 17.74925 -0.00000 5.89669 -0.006041 0.000000 -0.007177 10.69549 -0.00000 6.97559 0.012535 0.000000 -0.012721 7.94637 -0.00000 2.18910 -0.012535 -0.000000 0.012721 9.18842 -0.00000 7.33917 0.018823 0.000000 -0.023961 9.45344 -0.00000 1.82552 -0.018823 -0.000000 0.023961 4.13876 2.39823 6.73147 -0.006844 0.004476 -0.002300 14.50310 2.39823 2.43322 0.006844 0.004476 0.002300 24.26139 5.55206 2.35637 0.006844 -0.004476 0.002300 13.89705 5.55206 6.65463 -0.006844 -0.004476 -0.002300 2.96639 1.97576 5.73496 -0.013995 0.005410 -0.010157 15.67546 1.97576 3.42974 0.013995 0.005410 0.010157 25.43375 5.97452 3.35289 0.013995 -0.005410 0.010157 12.72468 5.97452 5.65811 -0.013995 -0.005410 -0.010157 20.90951 5.75251 1.06369 -0.023144 -0.002155 -0.026012 17.24893 5.75251 7.94731 0.023144 -0.002155 0.026012 7.49064 2.19778 8.02416 0.023144 0.002155 0.026012 11.15122 2.19778 1.14053 -0.023144 0.002155 -0.026012 20.10530 6.25012 2.28618 0.021709 -0.004719 -0.004357 18.05314 6.25012 6.72482 -0.021709 -0.004719 0.004357 8.29485 1.70016 6.80166 -0.021709 0.004719 0.004357 10.34700 1.70016 2.36303 0.021709 0.004719 -0.004357 20.12330 1.74819 5.61238 -0.002818 0.010007 -0.001796 18.03514 1.74819 3.39862 0.002818 0.010007 0.001796 8.27685 6.20209 3.47546 0.002818 -0.010007 0.001796 10.36501 6.20209 5.68923 -0.002818 -0.010007 -0.001796 18.90802 1.45232 6.55813 -0.011250 0.017614 -0.009079 19.25041 1.45232 2.45287 0.011250 0.017614 0.009079 9.49212 6.49796 2.52972 0.011250 -0.017614 0.009079 9.14973 6.49796 6.63498 -0.011250 -0.017614 -0.009079 3.67509 1.96616 3.02510 0.012552 0.005586 0.000728 14.96677 1.96616 6.13959 -0.012552 0.005586 -0.000728 24.72506 5.98413 6.06275 -0.012552 -0.005586 -0.000728 13.43338 5.98413 2.94825 0.012552 -0.005586 0.000728 22.20949 3.12408 2.50940 0.011921 0.011316 0.008440 15.94895 3.12408 6.50160 -0.011921 0.011316 -0.008440 6.19066 4.82621 6.57844 -0.011921 -0.011316 -0.008440 12.45120 4.82621 2.58625 0.011921 -0.011316 0.008440 12.94850 -0.00000 7.52358 0.001719 -0.000000 0.000458 5.69335 -0.00000 1.64111 -0.001719 0.000000 -0.000458 11.98580 -0.00000 8.80405 0.004167 -0.000000 0.003045 6.65606 -0.00000 0.36064 -0.004167 0.000000 -0.003045 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9138911843 eV energy without entropy= -675.9138911843 energy(sigma->0) = -675.91389118 d Force = 0.2763336E-02[-0.197E-02, 0.750E-02] d Energy = 0.2396858E-02 0.366E-03 d Force = 0.1437202E+02[ 0.143E+02, 0.144E+02] d Ewald = 0.2692644E+02-0.126E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002397 1 .order -0.002511 -0.007515 0.002494 (g-gl).g = 0.119E-01 g.g = 0.121E-01 gl.gl = 0.144E-01 g(Force) = 0.121E-01 g(Stress)= 0.317E-04 ortho = 0.201E-03 gamma = 0.82898 trial = 0.61141 opt step = 0.45099 (harmonic = 0.45905) maximal distance =0.00153453 next E = -675.914220 (d E = -0.00273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1224725E-02 (-0.9080992E-02) number of electron 559.9999990 magnetization augmentation part 35.0471344 magnetization free energy = -0.675915114986E+03 energy without entropy= -0.675915114986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7509443E-03 (-0.4371251E-03) number of electron 559.9999990 magnetization augmentation part 35.0311976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.0449 free energy = -0.675914364041E+03 energy without entropy= -0.675914364041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1017305E-03 (-0.3022931E-04) number of electron 559.9999990 magnetization augmentation part 35.0295061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 1.2858 1.3287 free energy = -0.675914262311E+03 energy without entropy= -0.675914262311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1823110E-04 (-0.8511185E-05) number of electron 559.9999990 magnetization augmentation part 35.0330428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.6407 1.1537 0.7252 free energy = -0.675914244080E+03 energy without entropy= -0.675914244080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4216730E-05 (-0.5297372E-06) number of electron 559.9999990 magnetization augmentation part 35.0330428 magnetization free energy = -0.675914239863E+03 energy without entropy= -0.675914239863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0447 2 -35.0447 3 -34.8015 4 -34.8015 5 -34.5110 6 -34.5110 7 -34.5110 8 -34.5110 9 -38.5161 10 -39.4327 11 -38.5136 12 -38.5136 13 -38.4944 14 -38.4944 15 -38.4944 16 -38.4944 17 -94.7442 18 -94.7442 19 -94.7442 20 -94.7442 21 -94.5763 22 -94.5763 23 -94.5763 24 -94.5763 25 -93.6823 26 -93.6823 27 -93.5351 28 -93.5351 29 -93.0022 30 -93.0023 31 -93.0022 32 -93.0023 33 -74.1905 34 -74.1905 35 -74.1905 36 -74.1905 37 -74.2580 38 -74.2580 39 -74.2580 40 -74.2580 41 -74.3290 42 -74.3290 43 -74.3290 44 -74.3290 45 -74.4921 46 -74.4921 47 -74.4921 48 -74.4921 49 -74.3679 50 -74.3679 51 -74.3679 52 -74.3679 53 -74.3016 54 -74.3016 55 -74.3016 56 -74.3016 57 -74.4172 58 -74.4172 59 -74.4172 60 -74.4172 61 -73.9699 62 -73.9699 63 -73.9699 64 -73.9699 65 -75.4947 66 -75.4947 67 -74.4548 68 -74.4548 69 -74.8890 70 -74.8890 71 -74.8890 72 -74.8890 73 -74.4554 74 -74.4554 75 -74.4554 76 -74.4554 77 -74.7052 78 -74.7052 79 -74.7052 80 -74.7052 81 -74.6585 82 -74.6585 83 -74.6585 84 -74.6585 85 -74.7255 86 -74.7255 87 -38.6722 88 -38.6722 89 -38.9771 90 -38.9771 91 -37.4359 92 -37.4359 93 -38.5116 94 -38.5116 95 -37.9134 96 -37.9134 97 -37.9134 98 -37.9134 99 -38.4782 100 -38.4782 101 -38.4782 102 -38.4782 103 -37.7880 104 -37.7880 105 -37.7880 106 -37.7880 107 -38.0702 108 -38.0701 109 -38.0702 110 -38.0701 111 -38.3493 112 -38.3493 113 -38.3493 114 -38.3493 115 -38.2958 116 -38.2960 117 -38.2958 118 -38.2960 119 -38.1740 120 -38.1740 121 -38.1740 122 -38.1740 123 -37.8090 124 -37.8091 125 -37.8090 126 -37.8091 127 -38.1752 128 -38.1752 129 -38.2588 130 -38.2588 E-fermi : 0.1165 XC(G=0): -8.8072 alpha+bet : -8.1505 Fermi energy: 0.1165292271 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7790 2.00000 2 -27.7790 2.00000 3 -27.5486 2.00000 4 -27.5486 2.00000 5 -27.2598 2.00000 6 -27.2597 2.00000 7 -27.2511 2.00000 8 -27.2509 2.00000 9 -23.2996 2.00000 10 -23.2888 2.00000 11 -23.2359 2.00000 12 -23.2325 2.00000 13 -23.0896 2.00000 14 -23.0806 2.00000 15 -23.0304 2.00000 16 -23.0226 2.00000 17 -20.1749 2.00000 18 -20.1618 2.00000 19 -19.5919 2.00000 20 -19.5648 2.00000 21 -19.5600 2.00000 22 -19.5557 2.00000 23 -19.4731 2.00000 24 -19.4711 2.00000 25 -19.4220 2.00000 26 -19.4075 2.00000 27 -19.3951 2.00000 28 -19.3600 2.00000 29 -19.3483 2.00000 30 -19.3169 2.00000 31 -19.3070 2.00000 32 -19.2893 2.00000 33 -19.2827 2.00000 34 -19.2694 2.00000 35 -19.2684 2.00000 36 -19.2397 2.00000 37 -19.1093 2.00000 38 -19.0683 2.00000 39 -19.0334 2.00000 40 -19.0229 2.00000 41 -19.0076 2.00000 42 -18.9912 2.00000 43 -18.9782 2.00000 44 -18.9632 2.00000 45 -18.9624 2.00000 46 -18.9477 2.00000 47 -18.9401 2.00000 48 -18.9246 2.00000 49 -18.8769 2.00000 50 -18.8688 2.00000 51 -18.8461 2.00000 52 -18.8439 2.00000 53 -18.8387 2.00000 54 -18.8314 2.00000 55 -18.7837 2.00000 56 -18.7830 2.00000 57 -18.7807 2.00000 58 -18.7796 2.00000 59 -18.7325 2.00000 60 -18.7083 2.00000 61 -18.6983 2.00000 62 -18.6728 2.00000 63 -13.3989 2.00000 64 -13.3964 2.00000 65 -13.1002 2.00000 66 -13.0999 2.00000 67 -12.8330 2.00000 68 -12.8300 2.00000 69 -12.6637 2.00000 70 -12.6617 2.00000 71 -11.3291 2.00000 72 -11.3287 2.00000 73 -11.2863 2.00000 74 -11.2837 2.00000 75 -11.2593 2.00000 76 -11.2592 2.00000 77 -11.1046 2.00000 78 -11.1044 2.00000 79 -11.0527 2.00000 80 -11.0483 2.00000 81 -11.0478 2.00000 82 -11.0472 2.00000 83 -10.8742 2.00000 84 -10.8671 2.00000 85 -10.8248 2.00000 86 -10.8191 2.00000 87 -10.7926 2.00000 88 -10.7899 2.00000 89 -10.7669 2.00000 90 -10.7666 2.00000 91 -10.7629 2.00000 92 -10.7623 2.00000 93 -10.7501 2.00000 94 -10.7500 2.00000 95 -9.3072 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0.180E-13 -.338E-13 0.298E-11 -.826E-11 0.401E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18535 -0.00000 3.84916 0.007075 0.000000 -0.000021 5.46015 -0.00000 5.31693 -0.007075 -0.000000 0.000021 2.88379 -0.00000 8.49979 -0.009315 0.000000 -0.004688 15.76171 -0.00000 0.66630 0.009315 -0.000000 0.004688 22.56401 4.92323 7.71637 0.004847 0.002326 -0.000104 15.60172 4.92323 1.29634 -0.004847 0.002326 0.000104 5.84160 3.02835 1.37303 -0.004847 -0.002326 0.000104 12.80389 3.02835 7.79306 0.004847 -0.002326 -0.000104 9.32275 -0.00000 4.58304 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.44269 3.97579 4.62139 0.000000 0.000000 0.000000 14.20280 3.97579 4.54470 0.000000 0.000000 -0.000000 19.30268 3.97047 2.16890 0.002592 0.006855 0.009638 18.86304 3.97047 6.84381 -0.002592 0.006855 -0.009638 9.10292 3.98112 6.92050 -0.002592 -0.006855 -0.009638 9.54257 3.98112 2.24559 0.002592 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0.67388 -0.006505 -0.003375 -0.013971 10.34219 4.18782 8.49221 0.006505 -0.003375 0.013971 20.60052 4.16694 3.75801 0.003406 0.010913 0.017620 17.56520 4.16694 5.25470 -0.003406 0.010913 -0.017620 7.80509 3.78464 5.33139 -0.003406 -0.010913 -0.017620 10.84041 3.78464 3.83470 0.003406 -0.010913 0.017620 20.41384 5.06468 5.99523 -0.012529 0.006345 0.025443 17.75189 5.06468 3.01749 0.012529 0.006345 -0.025443 7.99177 2.88691 3.09417 0.012529 -0.006345 -0.025443 10.65372 2.88691 6.07192 -0.012529 -0.006345 0.025443 20.52877 6.57124 4.07535 -0.001635 0.023758 -0.003168 17.63695 6.57124 4.93737 0.001635 0.023758 0.003168 7.87684 1.38034 5.01405 0.001635 -0.023758 0.003168 10.76866 1.38034 4.15204 -0.001635 -0.023758 -0.003168 20.06122 1.35721 8.81851 -0.008204 -0.002090 -0.008105 18.10450 1.35721 0.19420 0.008204 -0.002090 0.008105 8.34439 6.59438 0.27089 0.008204 0.002090 0.008105 10.30111 6.59438 8.89520 -0.008204 0.002090 -0.008105 20.93605 2.92391 1.35689 -0.013589 0.004323 0.009812 17.22967 2.92391 7.65582 0.013589 0.004323 -0.009812 7.46956 5.02768 7.73251 0.013589 -0.004323 -0.009812 11.17593 5.02768 1.43358 -0.013589 -0.004323 0.009812 22.46753 5.36463 4.76066 0.034833 0.009956 0.010631 15.69819 5.36463 4.25205 -0.034833 0.009956 -0.010631 5.93808 2.58695 4.32874 -0.034833 -0.009956 -0.010631 12.70742 2.58695 4.83735 0.034833 -0.009956 0.010631 3.40173 2.63009 0.11993 0.013817 0.002095 0.007260 15.24377 2.63009 9.04616 -0.013817 0.002095 -0.007260 25.00388 5.32149 8.96947 -0.013817 -0.002095 -0.007260 13.16184 5.32149 0.04324 0.013817 -0.002095 0.007260 0.81842 -0.00000 2.28137 0.013000 -0.000000 0.020279 17.82708 -0.00000 6.88472 -0.013000 0.000000 -0.020279 9.77994 -0.00000 6.56576 -0.011549 -0.000000 0.010184 8.86556 -0.00000 2.60033 0.011549 0.000000 -0.010184 3.50550 2.74810 6.03076 -0.016891 -0.008511 -0.013065 15.13999 2.74810 3.13533 0.016891 -0.008511 0.013065 24.90011 5.20349 3.05864 0.016891 0.008511 0.013065 13.26562 5.20349 5.95407 -0.016891 0.008511 -0.013065 19.99240 5.77967 1.42721 0.019981 0.009046 -0.004015 18.17333 5.77967 7.58550 -0.019981 0.009046 0.004015 8.41321 2.17192 7.66219 -0.019981 -0.009046 0.004015 10.23228 2.17192 1.50390 0.019981 -0.009046 -0.004015 19.33757 2.15687 6.02302 0.007549 -0.011196 0.006803 18.82815 2.15687 2.98970 -0.007549 -0.011196 -0.006803 9.06804 5.79472 3.06638 -0.007549 0.011196 -0.006803 9.57746 5.79472 6.09971 0.007549 0.011196 0.006803 3.55105 2.94218 3.12968 -0.012058 -0.005463 -0.018583 15.09444 2.94218 6.03641 0.012058 -0.005463 0.018583 24.85456 5.00941 5.95972 0.012058 0.005463 0.018583 13.31117 5.00941 3.05299 -0.012058 0.005463 -0.018583 12.00362 -0.00000 7.82186 0.001656 -0.000000 0.017129 6.64188 -0.00000 1.34423 -0.001656 0.000000 -0.017129 1.78359 -0.00000 2.03906 -0.002051 -0.000000 0.006952 16.86190 -0.00000 7.12703 0.002051 0.000000 -0.006952 0.89262 -0.00000 3.26803 0.008064 -0.000000 0.014623 17.75287 -0.00000 5.89806 -0.008064 0.000000 -0.014623 10.69724 -0.00000 6.97664 0.022641 0.000000 -0.007362 7.94826 -0.00000 2.18945 -0.022641 -0.000000 0.007362 9.19029 -0.00000 7.34000 0.009127 0.000000 -0.008629 9.45521 -0.00000 1.82609 -0.009127 -0.000000 0.008629 4.13971 2.39880 6.73224 -0.002225 -0.001402 0.004120 14.50579 2.39880 2.43385 0.002225 -0.001402 -0.004120 24.26590 5.55279 2.35716 0.002225 0.001402 -0.004120 13.89982 5.55279 6.65555 -0.002225 0.001402 0.004120 2.96730 1.97630 5.73577 -0.018443 -0.003806 -0.011262 15.67819 1.97630 3.43032 0.018443 -0.003806 0.011262 25.43831 5.97528 3.35363 0.018443 0.003806 0.011262 12.72742 5.97528 5.65908 -0.018443 0.003806 -0.011262 20.91334 5.75342 1.06466 -0.012855 -0.001501 -0.029700 17.25238 5.75342 7.94805 0.012855 -0.001501 0.029700 7.49226 2.19817 8.02474 0.012855 0.001501 0.029700 11.15323 2.19817 1.14135 -0.012855 0.001501 -0.029700 20.10868 6.25109 2.28673 0.023227 -0.002349 -0.001558 18.05705 6.25109 6.72599 -0.023227 -0.002349 0.001558 8.29693 1.70050 6.80267 -0.023227 0.002349 0.001558 10.34856 1.70050 2.36341 0.023227 0.002349 -0.001558 20.12708 1.74842 5.61345 -0.000036 0.008455 -0.003019 18.03864 1.74842 3.39927 0.000036 0.008455 0.003019 8.27853 6.20317 3.47595 0.000036 -0.008455 0.003019 10.36697 6.20317 5.69013 -0.000036 -0.008455 -0.003019 18.91198 1.45256 6.55918 -0.014662 0.012731 -0.005334 19.25374 1.45256 2.45353 0.014662 0.012731 0.005334 9.49363 6.49903 2.53022 0.014662 -0.012731 0.005334 9.15187 6.49903 6.63587 -0.014662 -0.012731 -0.005334 3.67567 1.96657 3.02558 0.012488 0.002181 -0.000351 14.96982 1.96657 6.14051 -0.012488 0.002181 0.000351 24.72993 5.98502 6.06382 -0.012488 -0.002181 0.000351 13.43579 5.98502 2.94889 0.012488 -0.002181 -0.000351 22.21385 3.12442 2.51024 0.001749 0.012699 0.001266 15.95187 3.12442 6.50247 -0.001749 0.012699 -0.001266 6.19176 4.82716 6.57916 -0.001749 -0.012699 -0.001266 12.45373 4.82716 2.58693 0.001749 -0.012699 0.001266 12.95074 -0.00000 7.52462 0.013437 0.000000 -0.000652 5.69476 -0.00000 1.64147 -0.013437 -0.000000 0.000652 11.98796 -0.00000 8.80492 0.006774 -0.000000 0.015028 6.65753 -0.00000 0.36116 -0.006774 0.000000 -0.015028 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9142398631 eV energy without entropy= -675.9142398631 energy(sigma->0) = -675.91423986 d Force = 0.1930366E-03[-0.132E-03, 0.518E-03] d Energy = 0.3486788E-03-0.156E-03 d Force =-0.3765338E+01[-0.377E+01,-0.376E+01] d Ewald =-0.7060262E+01 0.329E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6528550E-03 (-0.2348358E-01) number of electron 559.9999988 magnetization augmentation part 35.0181874 magnetization free energy = -0.675914896935E+03 energy without entropy= -0.675914896935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3454495E-04 (-0.9020220E-03) number of electron 559.9999988 magnetization augmentation part 35.0294633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 1.1565 free energy = -0.675914931480E+03 energy without entropy= -0.675914931480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1713344E-03 (-0.4254711E-04) number of electron 559.9999988 magnetization augmentation part 35.0300468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 1.0839 1.8563 free energy = -0.675914760145E+03 energy without entropy= -0.675914760145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1513169E-04 (-0.1496346E-04) number of electron 559.9999988 magnetization augmentation part 35.0275211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.3429 1.0466 1.0466 free energy = -0.675914745014E+03 energy without entropy= -0.675914745014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.4249763E-05 (-0.2182072E-05) number of electron 559.9999988 magnetization augmentation part 35.0275211 magnetization free energy = -0.675914749263E+03 energy without entropy= -0.675914749263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0391 2 -35.0391 3 -34.7987 4 -34.7987 5 -34.5063 6 -34.5063 7 -34.5063 8 -34.5063 9 -38.5065 10 -39.4286 11 -38.5028 12 -38.5028 13 -38.4922 14 -38.4922 15 -38.4922 16 -38.4922 17 -94.7486 18 -94.7486 19 -94.7486 20 -94.7486 21 -94.5783 22 -94.5782 23 -94.5783 24 -94.5782 25 -93.6806 26 -93.6806 27 -93.5344 28 -93.5344 29 -93.0009 30 -93.0009 31 -93.0009 32 -93.0009 33 -74.1982 34 -74.1982 35 -74.1982 36 -74.1982 37 -74.2794 38 -74.2794 39 -74.2794 40 -74.2794 41 -74.3242 42 -74.3242 43 -74.3242 44 -74.3242 45 -74.4926 46 -74.4926 47 -74.4926 48 -74.4926 49 -74.3714 50 -74.3714 51 -74.3714 52 -74.3714 53 -74.2970 54 -74.2970 55 -74.2970 56 -74.2970 57 -74.4067 58 -74.4067 59 -74.4067 60 -74.4067 61 -73.9639 62 -73.9639 63 -73.9639 64 -73.9639 65 -75.4905 66 -75.4905 67 -74.4454 68 -74.4454 69 -74.8803 70 -74.8803 71 -74.8803 72 -74.8803 73 -74.4547 74 -74.4547 75 -74.4547 76 -74.4547 77 -74.7041 78 -74.7041 79 -74.7041 80 -74.7041 81 -74.6533 82 -74.6532 83 -74.6533 84 -74.6532 85 -74.7205 86 -74.7205 87 -38.6668 88 -38.6668 89 -38.9716 90 -38.9716 91 -37.4179 92 -37.4179 93 -38.5084 94 -38.5084 95 -37.8981 96 -37.8981 97 -37.8981 98 -37.8981 99 -38.4702 100 -38.4701 101 -38.4702 102 -38.4701 103 -37.7906 104 -37.7906 105 -37.7906 106 -37.7906 107 -38.0680 108 -38.0680 109 -38.0680 110 -38.0680 111 -38.3507 112 -38.3506 113 -38.3507 114 -38.3506 115 -38.2958 116 -38.2959 117 -38.2958 118 -38.2959 119 -38.1704 120 -38.1704 121 -38.1704 122 -38.1704 123 -37.8070 124 -37.8071 125 -37.8070 126 -37.8071 127 -38.1613 128 -38.1613 129 -38.2514 130 -38.2514 E-fermi : 0.1158 XC(G=0): -8.8090 alpha+bet : -8.1530 Fermi energy: 0.1157927215 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7732 2.00000 2 -27.7732 2.00000 3 -27.5455 2.00000 4 -27.5455 2.00000 5 -27.2549 2.00000 6 -27.2548 2.00000 7 -27.2461 2.00000 8 -27.2459 2.00000 9 -23.2910 2.00000 10 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0.000380 19.33507 2.15655 6.02247 0.004142 0.004070 0.002951 18.82535 2.15655 2.98862 -0.004142 0.004070 -0.002951 9.06650 5.79388 3.06566 -0.004142 -0.004070 -0.002951 9.57623 5.79388 6.09951 0.004142 -0.004070 0.002951 3.55037 2.94174 3.12910 -0.007045 0.001893 -0.012241 15.09236 2.94174 6.03607 0.007045 0.001893 0.012241 24.85120 5.00868 5.95903 0.007045 -0.001893 0.012241 13.30921 5.00868 3.05206 -0.007045 -0.001893 -0.012241 12.00156 -0.00000 7.82164 0.032625 -0.000000 0.020387 6.64117 -0.00000 1.34353 -0.032625 0.000000 -0.020387 1.78356 -0.00000 2.03923 -0.008893 -0.000000 0.010065 16.85917 -0.00000 7.12594 0.008893 0.000000 -0.010065 0.89282 -0.00000 3.26869 0.008745 -0.000000 0.009947 17.74991 -0.00000 5.89648 -0.008745 0.000000 -0.009947 10.69659 -0.00000 6.97582 -0.012156 0.000000 -0.017722 7.94614 -0.00000 2.18935 0.012156 -0.000000 0.017722 9.18905 -0.00000 7.33942 0.002170 -0.000000 0.001725 9.45368 -0.00000 1.82575 -0.002170 0.000000 -0.001725 4.13880 2.39823 6.73212 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6.20196 5.68946 0.002937 -0.001565 -0.003104 18.90855 1.45270 6.55822 -0.014839 0.003705 -0.003227 19.25186 1.45270 2.45287 0.014839 0.003705 0.003227 9.49302 6.49772 2.52991 0.014839 -0.003705 0.003227 9.14971 6.49772 6.63526 -0.014839 -0.003705 -0.003227 3.67559 1.96625 3.02530 0.008349 0.000849 -0.003113 14.96714 1.96625 6.13987 -0.008349 0.000849 0.003113 24.72599 5.98417 6.06283 -0.008349 -0.000849 0.003113 13.43443 5.98417 2.94825 0.008349 -0.000849 -0.003113 22.21074 3.12449 2.50924 -0.000276 0.006717 -0.003874 15.94967 3.12449 6.50185 0.000276 0.006717 0.003874 6.19083 4.82593 6.57889 0.000276 -0.006717 0.003874 12.45190 4.82593 2.58628 -0.000276 -0.006717 -0.003874 12.94947 -0.00000 7.52400 -0.016341 -0.000000 0.007399 5.69326 -0.00000 1.64117 0.016341 0.000000 -0.007399 11.98649 -0.00000 8.80504 0.005041 -0.000000 0.001250 6.65624 -0.00000 0.36012 -0.005041 0.000000 -0.001250 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9147492635 eV energy without entropy= -675.9147492635 energy(sigma->0) = -675.91474926 d Force = 0.5532699E-03[-0.892E-03, 0.200E-02] d Energy = 0.5094003E-03 0.439E-04 d Force = 0.6765079E+01[ 0.675E+01, 0.678E+01] d Ewald = 0.8879469E+01-0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000509 1 .order -0.000528 -0.001946 0.000891 (g-gl).g = 0.339E-02 g.g = 0.332E-02 gl.gl = 0.121E-01 g(Force) = 0.322E-02 g(Stress)= 0.103E-03 ortho = 0.131E-03 gamma = 0.27930 trial = 0.57932 opt step = 0.39736 (harmonic = 0.39736) maximal distance =0.00090923 next E = -675.914907 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1615452E-03 (-0.2300987E-02) number of electron 559.9999988 magnetization augmentation part 35.0325689 magnetization free energy = -0.675914906559E+03 energy without entropy= -0.675914906559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5283422E-05 (-0.8770383E-04) number of electron 559.9999988 magnetization augmentation part 35.0290044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 1.1737 free energy = -0.675914911842E+03 energy without entropy= -0.675914911842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1583466E-04 (-0.4428549E-05) number of electron 559.9999988 magnetization augmentation part 35.0287728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 1.0884 1.8318 free energy = -0.675914896008E+03 energy without entropy= -0.675914896008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.3058842E-05 (-0.1412330E-05) number of electron 559.9999988 magnetization augmentation part 35.0287728 magnetization free energy = -0.675914892949E+03 energy without entropy= -0.675914892949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0400 2 -35.0400 3 -34.7992 4 -34.7992 5 -34.5071 6 -34.5071 7 -34.5071 8 -34.5071 9 -38.5096 10 -39.4304 11 -38.5056 12 -38.5056 13 -38.4936 14 -38.4936 15 -38.4936 16 -38.4936 17 -94.7465 18 -94.7465 19 -94.7465 20 -94.7465 21 -94.5773 22 -94.5773 23 -94.5773 24 -94.5773 25 -93.6805 26 -93.6805 27 -93.5345 28 -93.5345 29 -93.0009 30 -93.0009 31 -93.0009 32 -93.0009 33 -74.1959 34 -74.1959 35 -74.1959 36 -74.1959 37 -74.2725 38 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120 -38.1711 121 -38.1711 122 -38.1711 123 -37.8074 124 -37.8075 125 -37.8074 126 -37.8075 127 -38.1650 128 -38.1650 129 -38.2531 130 -38.2531 E-fermi : 0.1150 XC(G=0): -8.8084 alpha+bet : -8.1522 Fermi energy: 0.1150056160 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7743 2.00000 2 -27.7743 2.00000 3 -27.5462 2.00000 4 -27.5462 2.00000 5 -27.2558 2.00000 6 -27.2557 2.00000 7 -27.2470 2.00000 8 -27.2469 2.00000 9 -23.2935 2.00000 10 -23.2825 2.00000 11 -23.2293 2.00000 12 -23.2259 2.00000 13 -23.0856 2.00000 14 -23.0764 2.00000 15 -23.0260 2.00000 16 -23.0182 2.00000 17 -20.1722 2.00000 18 -20.1591 2.00000 19 -19.5860 2.00000 20 -19.5590 2.00000 21 -19.5531 2.00000 22 -19.5491 2.00000 23 -19.4662 2.00000 24 -19.4629 2.00000 25 -19.4210 2.00000 26 -19.4068 2.00000 27 -19.3931 2.00000 28 -19.3577 2.00000 29 -19.3484 2.00000 30 -19.3126 2.00000 31 -19.3034 2.00000 32 -19.2856 2.00000 33 -19.2803 2.00000 34 -19.2687 2.00000 35 -19.2657 2.00000 36 -19.2383 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0.00000 287 6.9068 0.00000 288 7.0558 0.00000 289 7.0754 0.00000 290 7.1620 0.00000 291 7.2845 0.00000 292 7.3012 0.00000 293 7.3555 0.00000 294 7.4858 0.00000 295 7.5344 0.00000 296 7.5572 0.00000 297 7.6933 0.00000 298 7.7700 0.00000 299 7.7766 0.00000 300 7.8476 0.00000 301 7.8977 0.00000 302 7.9258 0.00000 303 8.0010 0.00000 304 8.0105 0.00000 305 8.0992 0.00000 306 8.1258 0.00000 307 8.1475 0.00000 308 8.2063 0.00000 309 8.2433 0.00000 310 8.2679 0.00000 311 8.3186 0.00000 312 8.3207 0.00000 313 8.3772 0.00000 314 8.4007 0.00000 315 8.4462 0.00000 316 8.4524 0.00000 317 8.4828 0.00000 318 8.4930 0.00000 319 8.5292 0.00000 320 8.5693 0.00000 321 8.5875 0.00000 322 8.6120 0.00000 323 8.6484 0.00000 324 8.6803 0.00000 325 8.7085 0.00000 326 8.7385 0.00000 327 8.8378 0.00000 328 8.8466 0.00000 329 8.9000 0.00000 330 8.9362 0.00000 331 8.9626 0.00000 332 8.9684 0.00000 333 8.9730 0.00000 334 8.9840 0.00000 335 9.0613 0.00000 336 9.0676 0.00000 337 9.0724 0.00000 338 9.1172 0.00000 339 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.8151326E-03 (-0.1304758E-01) number of electron 559.9999985 magnetization augmentation part 35.0267653 magnetization free energy = -0.675915711140E+03 energy without entropy= -0.675915711140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1641864E-03 (-0.3074218E-03) number of electron 559.9999985 magnetization augmentation part 35.0314677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 1.0334 free energy = -0.675915875327E+03 energy without entropy= -0.675915875327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3878115E-04 (-0.9487161E-05) number of electron 559.9999985 magnetization augmentation part 35.0325340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 1.1173 1.6149 free energy = -0.675915836546E+03 energy without entropy= -0.675915836546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6371636E-05 (-0.3748542E-05) number of electron 559.9999985 magnetization augmentation part 35.0325340 magnetization free energy = -0.675915830174E+03 energy without entropy= -0.675915830174E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0394 2 -35.0394 3 -34.7984 4 -34.7984 5 -34.5070 6 -34.5070 7 -34.5070 8 -34.5070 9 -38.5082 10 -39.4278 11 -38.5069 12 -38.5069 13 -38.4900 14 -38.4900 15 -38.4900 16 -38.4900 17 -94.7482 18 -94.7482 19 -94.7482 20 -94.7482 21 -94.5760 22 -94.5760 23 -94.5760 24 -94.5760 25 -93.6799 26 -93.6799 27 -93.5336 28 -93.5336 29 -92.9998 30 -92.9998 31 -92.9998 32 -92.9998 33 -74.1926 34 -74.1926 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0.152E-03 0.500E-07 -.150E-03 ----------------------------------------------------------------------------------------------- -.111E-10 -.535E-11 0.166E-09 0.101E-12 -.262E-12 0.142E-13 -.355E-14 0.377E-14 -.124E-13 0.125E-10 0.317E-10 -.232E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18289 -0.00000 3.84862 0.008935 -0.000000 0.000107 5.45819 -0.00000 5.31669 -0.008935 0.000000 -0.000107 2.88210 -0.00000 8.49933 -0.008336 0.000000 -0.005395 15.75899 -0.00000 0.66598 0.008336 -0.000000 0.005395 22.55922 4.92268 7.71541 0.004506 0.002338 -0.000855 15.59789 4.92268 1.29570 -0.004506 0.002338 0.000855 5.83988 3.02769 1.37280 -0.004506 -0.002338 0.000855 12.80121 3.02769 7.79251 0.004506 -0.002338 -0.000855 9.32054 -0.00000 4.58266 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.44154 3.97519 4.62121 -0.000000 0.000000 0.000000 14.19955 3.97519 4.54410 -0.000000 0.000000 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2.19788 1.13837 0.006293 0.000648 -0.030945 20.10625 6.25009 2.28579 0.027600 0.001073 -0.003416 18.05086 6.25009 6.72532 -0.027600 0.001073 0.003416 8.29285 1.70028 6.80242 -0.027600 -0.001073 0.003416 10.34824 1.70028 2.36289 0.027600 -0.001073 -0.003416 20.12265 1.74863 5.61233 0.003951 -0.002663 -0.003063 18.03446 1.74863 3.39877 -0.003951 -0.002663 0.003063 8.27644 6.20174 3.47588 -0.003951 0.002663 0.003063 10.36464 6.20174 5.68944 0.003951 0.002663 -0.003063 18.90629 1.45297 6.55815 -0.012595 0.000265 -0.003546 19.25081 1.45297 2.45296 0.012595 0.000265 0.003546 9.49280 6.49740 2.53006 0.012595 -0.000265 0.003546 9.14828 6.49740 6.63525 -0.012595 -0.000265 -0.003546 3.67566 1.96627 3.02528 0.003420 0.001680 -0.005455 14.96543 1.96627 6.14004 -0.003420 0.001680 0.005455 24.72344 5.98411 6.06293 -0.003420 -0.001680 0.005455 13.43367 5.98411 2.94817 0.003420 -0.001680 -0.005455 22.20881 3.12485 2.50908 -0.013839 0.005072 -0.010915 15.94829 3.12485 6.50203 0.013839 0.005072 0.010915 6.19028 4.82552 6.57913 0.013839 -0.005072 0.010915 12.45080 4.82552 2.58618 -0.013839 -0.005072 -0.010915 12.94834 -0.00000 7.52427 -0.001971 -0.000000 0.007075 5.69274 -0.00000 1.64104 0.001971 0.000000 -0.007075 11.98569 -0.00000 8.80560 0.007544 -0.000000 0.009390 6.65540 -0.00000 0.35971 -0.007544 0.000000 -0.009390 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9158301739 eV energy without entropy= -675.9158301739 energy(sigma->0) = -675.91583017 d Force = 0.9476734E-03[ 0.739E-03, 0.116E-02] d Energy = 0.9372250E-03 0.104E-04 d Force = 0.1571812E+01[ 0.157E+01, 0.157E+01] d Ewald = 0.2545976E+01-0.974E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000937 1 .order -0.000943 -0.001178 -0.000708 (g-gl).g = 0.218E-02 g.g = 0.215E-02 gl.gl = 0.332E-02 g(Force) = 0.210E-02 g(Stress)= 0.447E-04 ortho = 0.360E-04 gamma = 0.65511 trial = 0.54293 opt step = 1.35945 (harmonic = 1.35945) maximal distance =0.00399832 next E = -675.916368 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3003692E-03 (-0.2950462E-01) number of electron 559.9999980 magnetization augmentation part 35.0278204 magnetization free energy = -0.675916136915E+03 energy without entropy= -0.675916136915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3787905E-03 (-0.6937717E-03) number of electron 559.9999980 magnetization augmentation part 35.0347015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 1.0401 free energy = -0.675916515705E+03 energy without entropy= -0.675916515705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8267647E-04 (-0.2097308E-04) number of electron 559.9999980 magnetization augmentation part 35.0361564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 1.1029 1.6411 free energy = -0.675916433029E+03 energy without entropy= -0.675916433029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1280940E-04 (-0.8604968E-05) number of electron 559.9999980 magnetization augmentation part 35.0351677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.1615 1.0456 1.0456 free energy = -0.675916420219E+03 energy without entropy= -0.675916420219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.3327281E-05 (-0.1348251E-05) number of electron 559.9999980 magnetization augmentation part 35.0351677 magnetization free energy = -0.675916423547E+03 energy without entropy= -0.675916423547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0389 2 -35.0389 3 -34.7975 4 -34.7975 5 -34.5075 6 -34.5075 7 -34.5075 8 -34.5075 9 -38.5068 10 -39.4232 11 -38.5097 12 -38.5097 13 -38.4845 14 -38.4845 15 -38.4845 16 -38.4845 17 -94.7498 18 -94.7498 19 -94.7498 20 -94.7498 21 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14.96158 1.96613 6.13998 0.006164 0.002553 0.010401 24.71774 5.98362 6.06262 0.006164 -0.002553 0.010401 13.43188 5.98362 2.94775 -0.006164 -0.002553 -0.010401 22.20445 3.12542 2.50836 -0.035794 -0.000186 -0.024258 15.94517 3.12542 6.50200 0.035794 -0.000186 0.024258 6.18902 4.82433 6.57936 0.035794 0.000186 0.024258 12.44829 4.82433 2.58573 -0.035794 0.000186 -0.024258 12.94605 -0.00000 7.52438 0.006006 -0.000000 0.010608 5.69126 -0.00000 1.64071 -0.006006 0.000000 -0.010608 11.98378 -0.00000 8.80649 0.010614 -0.000000 0.015260 6.65352 -0.00000 0.35860 -0.010614 0.000000 -0.015260 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9164235466 eV energy without entropy= -675.9164235466 energy(sigma->0) = -675.91642355 d Force = 0.6994276E-03[ 0.288E-03, 0.111E-02] d Energy = 0.5933727E-03 0.106E-03 d Force = 0.2364723E+01[ 0.237E+01, 0.236E+01] d Ewald = 0.3829884E+01-0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4161560E-03 (-0.1670535E-02) number of electron 559.9999979 magnetization augmentation part 35.0342597 magnetization free energy = -0.675916836375E+03 energy without entropy= -0.675916836375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3224155E-04 (-0.3887181E-04) number of electron 559.9999979 magnetization augmentation part 35.0346706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 1.0622 free energy = -0.675916868617E+03 energy without entropy= -0.675916868617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2463770E-05 (-0.7690221E-06) number of electron 559.9999979 magnetization augmentation part 35.0346706 magnetization free energy = -0.675916866153E+03 energy without entropy= -0.675916866153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0384 2 -35.0384 3 -34.7968 4 -34.7968 5 -34.5070 6 -34.5070 7 -34.5070 8 -34.5070 9 -38.5063 10 -39.4227 11 -38.5101 12 -38.5101 13 -38.4843 14 -38.4843 15 -38.4843 16 -38.4843 17 -94.7493 18 -94.7493 19 -94.7493 20 -94.7493 21 -94.5724 22 -94.5724 23 -94.5724 24 -94.5724 25 -93.6783 26 -93.6783 27 -93.5314 28 -93.5314 29 -92.9977 30 -92.9977 31 -92.9977 32 -92.9977 33 -74.1881 34 -74.1881 35 -74.1881 36 -74.1881 37 -74.2664 38 -74.2664 39 -74.2664 40 -74.2664 41 -74.3266 42 -74.3266 43 -74.3266 44 -74.3266 45 -74.4973 46 -74.4973 47 -74.4973 48 -74.4973 49 -74.3675 50 -74.3675 51 -74.3675 52 -74.3675 53 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0.244E-13 -.178E-14 0.134E-10 0.552E-10 -.770E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18065 -0.00000 3.84839 0.010759 0.000000 -0.000896 5.45614 -0.00000 5.31671 -0.010759 -0.000000 0.000896 2.88034 -0.00000 8.49914 -0.007988 0.000000 -0.006104 15.75646 -0.00000 0.66596 0.007988 -0.000000 0.006104 22.55464 4.92247 7.71497 0.003133 0.001836 0.000087 15.59399 4.92247 1.29532 -0.003133 0.001836 -0.000087 5.83808 3.02717 1.37272 -0.003133 -0.001836 -0.000087 12.79872 3.02717 7.79237 0.003133 -0.001836 0.000087 9.31840 -0.00000 4.58255 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.44044 3.97482 4.62125 0.000000 0.000000 0.000000 14.19636 3.97482 4.54385 -0.000000 0.000000 0.000000 19.29437 3.97061 2.16861 -0.002034 -0.001673 -0.005666 18.85426 3.97061 6.84168 0.002034 -0.001673 0.005666 9.09834 3.97903 6.91908 0.002034 0.001673 0.005666 9.53846 3.97903 2.24601 -0.002034 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0.000000 -0.011553 11.98363 -0.00000 8.80679 0.011313 -0.000000 0.014659 6.65317 -0.00000 0.35830 -0.011313 0.000000 -0.014659 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9168661531 eV energy without entropy= -675.9168661531 energy(sigma->0) = -675.91686615 d Force = 0.4623695E-03[ 0.443E-03, 0.482E-03] d Energy = 0.4426065E-03 0.198E-04 d Force = 0.1991752E+00[ 0.199E+00, 0.199E+00] d Ewald = 0.3740029E+00-0.175E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000443 1 .order -0.000440 -0.000458 -0.000421 (g-gl).g = 0.652E-02 g.g = 0.668E-02 gl.gl = 0.215E-02 g(Force) = 0.638E-02 g(Stress)= 0.302E-03 ortho = 0.131E-03 gamma = 3.03464 trial = 0.06474 opt step = 0.25896 (harmonic = 0.80524) maximal distance =0.00271883 next E = -675.919274 (d E = -0.00285) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.8138438E-03 (-0.1493410E-01) number of electron 559.9999975 magnetization augmentation part 35.0326453 magnetization free energy = -0.675917682461E+03 energy without entropy= -0.675917682461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2719045E-03 (-0.3402698E-03) number of electron 559.9999975 magnetization augmentation part 35.0344325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0739 1.0739 free energy = -0.675917954365E+03 energy without entropy= -0.675917954365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2423907E-04 (-0.8184945E-05) number of electron 559.9999975 magnetization augmentation part 35.0357577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 1.0785 1.7584 free energy = -0.675917930126E+03 energy without entropy= -0.675917930126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1830449E-05 (-0.3445848E-05) number of electron 559.9999975 magnetization augmentation part 35.0357577 magnetization free energy = -0.675917928296E+03 energy without entropy= -0.675917928296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0371 2 -35.0371 3 -34.7953 4 -34.7953 5 -34.5059 6 -34.5059 7 -34.5059 8 -34.5059 9 -38.5034 10 -39.4225 11 -38.5107 12 -38.5107 13 -38.4848 14 -38.4848 15 -38.4848 16 -38.4848 17 -94.7487 18 -94.7487 19 -94.7487 20 -94.7487 21 -94.5718 22 -94.5718 23 -94.5718 24 -94.5718 25 -93.6781 26 -93.6781 27 -93.5326 28 -93.5326 29 -92.9965 30 -92.9965 31 -92.9965 32 -92.9965 33 -74.1857 34 -74.1857 35 -74.1857 36 -74.1857 37 -74.2683 38 -74.2683 39 -74.2683 40 -74.2683 41 -74.3273 42 -74.3273 43 -74.3273 44 -74.3273 45 -74.4953 46 -74.4953 47 -74.4953 48 -74.4953 49 -74.3673 50 -74.3673 51 -74.3673 52 -74.3673 53 -74.2889 54 -74.2889 55 -74.2889 56 -74.2889 57 -74.4146 58 -74.4146 59 -74.4146 60 -74.4146 61 -73.9644 62 -73.9644 63 -73.9644 64 -73.9644 65 -75.4819 66 -75.4819 67 -74.4414 68 -74.4414 69 -74.8772 70 -74.8772 71 -74.8772 72 -74.8772 73 -74.4549 74 -74.4549 75 -74.4549 76 -74.4549 77 -74.6930 78 -74.6930 79 -74.6930 80 -74.6930 81 -74.6523 82 -74.6523 83 -74.6523 84 -74.6523 85 -74.7132 86 -74.7132 87 -38.6711 88 -38.6711 89 -38.9629 90 -38.9629 91 -37.4255 92 -37.4255 93 -38.5038 94 -38.5038 95 -37.8980 96 -37.8980 97 -37.8980 98 -37.8980 99 -38.4697 100 -38.4697 101 -38.4697 102 -38.4697 103 -37.7989 104 -37.7989 105 -37.7989 106 -37.7989 107 -38.0717 108 -38.0717 109 -38.0717 110 -38.0717 111 -38.3447 112 -38.3447 113 -38.3447 114 -38.3447 115 -38.2847 116 -38.2848 117 -38.2847 118 -38.2848 119 -38.1692 120 -38.1692 121 -38.1692 122 -38.1692 123 -37.8106 124 -37.8107 125 -37.8106 126 -37.8107 127 -38.1624 128 -38.1624 129 -38.2507 130 -38.2507 E-fermi : 0.1167 XC(G=0): -8.8109 alpha+bet : -8.1564 Fermi energy: 0.1167055310 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7715 2.00000 2 -27.7715 2.00000 3 -27.5424 2.00000 4 -27.5423 2.00000 5 -27.2545 2.00000 6 -27.2544 2.00000 7 -27.2457 2.00000 8 -27.2456 2.00000 9 -23.2937 2.00000 10 -23.2827 2.00000 11 -23.2293 2.00000 12 -23.2258 2.00000 13 -23.0826 2.00000 14 -23.0734 2.00000 15 -23.0225 2.00000 16 -23.0147 2.00000 17 -20.1658 2.00000 18 -20.1528 2.00000 19 -19.5812 2.00000 20 -19.5538 2.00000 21 -19.5477 2.00000 22 -19.5434 2.00000 23 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14.95924 1.96608 6.14023 0.012013 0.005609 0.012994 24.71443 5.98323 6.06268 0.012013 -0.005609 0.012994 13.43123 5.98323 2.94735 -0.012013 -0.005609 -0.012994 22.20167 3.12603 2.50756 -0.011427 -0.011533 -0.012466 15.94400 3.12603 6.50247 0.011427 -0.011533 0.012466 6.18881 4.82327 6.58001 0.011427 0.011533 0.012466 12.44648 4.82327 2.58510 -0.011427 0.011533 -0.012466 12.94505 -0.00000 7.52480 0.009431 -0.000000 0.014439 5.69023 -0.00000 1.64032 -0.009431 0.000000 -0.014439 11.98315 -0.00000 8.80772 0.013364 -0.000000 0.012882 6.65214 -0.00000 0.35740 -0.013364 0.000000 -0.012882 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9179282957 eV energy without entropy= -675.9179282957 energy(sigma->0) = -675.91792830 d Force = 0.1108268E-02[ 0.889E-03, 0.133E-02] d Energy = 0.1062143E-02 0.461E-04 d Force = 0.5974804E+00[ 0.597E+00, 0.597E+00] d Ewald = 0.1122132E+01-0.525E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3360125E-04 (-0.6007061E-01) number of electron 559.9999967 magnetization augmentation part 35.0307630 magnetization free energy = -0.675917896525E+03 energy without entropy= -0.675917896525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1118189E-02 (-0.1388247E-02) number of electron 559.9999967 magnetization augmentation part 35.0345728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 1.0657 free energy = -0.675919014714E+03 energy without entropy= -0.675919014714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9939421E-04 (-0.3268814E-04) number of electron 559.9999967 magnetization augmentation part 35.0372994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 1.0762 1.7453 free energy = -0.675918915320E+03 energy without entropy= -0.675918915320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9119853E-05 (-0.1398631E-04) number of electron 559.9999967 magnetization augmentation part 35.0369816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 2.3006 1.0688 1.0688 free energy = -0.675918906200E+03 energy without entropy= -0.675918906200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.3309251E-05 (-0.2023411E-05) number of electron 559.9999967 magnetization augmentation part 35.0369816 magnetization free energy = -0.675918909510E+03 energy without entropy= -0.675918909510E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0339 2 -35.0339 3 -34.7923 4 -34.7923 5 -34.5030 6 -34.5030 7 -34.5030 8 -34.5030 9 -38.4973 10 -39.4224 11 -38.5116 12 -38.5116 13 -38.4862 14 -38.4862 15 -38.4862 16 -38.4862 17 -94.7476 18 -94.7476 19 -94.7476 20 -94.7476 21 -94.5706 22 -94.5706 23 -94.5706 24 -94.5706 25 -93.6777 26 -93.6777 27 -93.5352 28 -93.5352 29 -92.9936 30 -92.9936 31 -92.9936 32 -92.9936 33 -74.1829 34 -74.1829 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0.869E-04 -.428E-07 0.879E-04 ----------------------------------------------------------------------------------------------- 0.110E-09 0.202E-10 0.863E-10 -.169E-12 -.617E-12 -.284E-12 -.527E-14 0.644E-14 0.107E-13 -.593E-11 0.415E-11 0.490E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17903 -0.00000 3.84821 0.009706 0.000000 -0.001037 5.45322 -0.00000 5.31694 -0.009706 -0.000000 0.001037 2.87765 -0.00000 8.49886 -0.006837 0.000000 -0.005580 15.75460 -0.00000 0.66629 0.006837 -0.000000 0.005580 22.55022 4.92232 7.71464 0.000647 -0.000509 0.002652 15.58950 4.92232 1.29488 -0.000647 -0.000509 -0.002652 5.83577 3.02632 1.37270 -0.000647 0.000509 -0.002652 12.79648 3.02632 7.79245 0.000647 0.000509 0.002652 9.31612 -0.00000 4.58257 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.43926 3.97432 4.62148 -0.000000 0.000000 -0.000000 14.19299 3.97432 4.54367 -0.000000 0.000000 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1.35729 0.19528 -0.006506 0.015657 0.001828 8.34195 6.59135 0.27309 -0.006506 -0.015657 0.001828 10.29030 6.59135 8.89206 0.006506 -0.015657 -0.001828 20.91804 2.92308 1.35219 -0.019774 -0.003433 0.047188 17.22168 2.92308 7.65734 0.019774 -0.003433 -0.047188 7.46794 5.02556 7.73515 0.019774 0.003433 -0.047188 11.16431 5.02556 1.43000 -0.019774 0.003433 0.047188 22.45279 5.36478 4.76016 0.000245 -0.007703 -0.001132 15.68693 5.36478 4.24937 -0.000245 -0.007703 0.001132 5.93319 2.58386 4.32718 -0.000245 0.007703 0.001132 12.69905 2.58386 4.83797 0.000245 0.007703 -0.001132 3.39860 2.62934 0.12109 -0.034061 -0.008776 0.000781 15.23365 2.62934 9.04406 0.034061 -0.008776 -0.000781 24.98738 5.31929 8.96625 0.034061 0.008776 -0.000781 13.15234 5.31929 0.04328 -0.034061 0.008776 0.000781 0.81967 -0.00000 2.28796 -0.018054 0.000000 -0.003049 17.81258 -0.00000 6.87719 0.018054 -0.000000 0.003049 9.77514 -0.00000 6.56590 -0.027094 0.000000 -0.007809 8.85711 -0.00000 2.59925 0.027094 -0.000000 0.007809 3.49876 2.74422 6.02807 -0.018882 0.013424 -0.023272 15.13349 2.74422 3.13708 0.018882 0.013424 0.023272 24.88722 5.20442 3.05927 0.018882 -0.013424 0.023272 13.25250 5.20442 5.95026 -0.018882 -0.013424 -0.023272 19.98215 5.77907 1.42475 -0.006217 -0.005395 -0.026462 18.15757 5.77907 7.58478 0.006217 -0.005395 0.026462 8.40383 2.16957 7.66259 0.006217 0.005395 0.026462 10.22842 2.16957 1.50256 -0.006217 0.005395 -0.026462 19.32599 2.15689 6.02378 -0.001909 0.022175 -0.000434 18.81373 2.15689 2.98574 0.001909 0.022175 0.000434 9.06000 5.79175 3.06355 0.001909 -0.022175 0.000434 9.57225 5.79175 6.10160 -0.001909 -0.022175 -0.000434 3.54794 2.94136 3.12646 -0.001148 0.034166 0.005221 15.08431 2.94136 6.03869 0.001148 0.034166 -0.005221 24.83805 5.00728 5.96087 0.001148 -0.034166 -0.005221 13.30167 5.00728 3.04865 -0.001148 -0.034166 0.005221 11.99757 -0.00000 7.82651 -0.017281 0.000000 -0.004716 6.63467 -0.00000 1.33864 0.017281 -0.000000 0.004716 1.78339 -0.00000 2.04205 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2.19758 1.12852 -0.010114 -0.005078 -0.004436 20.10485 6.24867 2.28404 0.043039 0.009911 0.000653 18.03487 6.24867 6.72549 -0.043039 0.009911 -0.000653 8.28113 1.69997 6.80330 -0.043039 -0.009911 -0.000653 10.35112 1.69997 2.36185 0.043039 -0.009911 0.000653 20.11415 1.74929 5.61065 -0.022516 -0.011464 0.016080 18.02557 1.74929 3.39887 0.022516 -0.011464 -0.016080 8.27183 6.19935 3.47668 0.022516 0.011464 -0.016080 10.36042 6.19935 5.68847 -0.022516 0.011464 0.016080 18.89296 1.45437 6.55668 0.012139 -0.003598 -0.021384 19.24675 1.45437 2.45284 -0.012139 -0.003598 0.021384 9.49302 6.49427 2.53065 -0.012139 0.003598 0.021384 9.13923 6.49427 6.63450 0.012139 0.003598 -0.021384 3.67651 1.96599 3.02455 -0.020531 0.010322 -0.017006 14.95574 1.96599 6.14060 0.020531 0.010322 0.017006 24.70947 5.98264 6.06279 0.020531 -0.010322 0.017006 13.43024 5.98264 2.94674 -0.020531 -0.010322 -0.017006 22.19749 3.12695 2.50636 0.025728 -0.028377 0.005419 15.94223 3.12695 6.50317 -0.025728 -0.028377 -0.005419 6.18849 4.82169 6.58098 -0.025728 0.028377 -0.005419 12.44376 4.82169 2.58417 0.025728 0.028377 0.005419 12.94355 -0.00000 7.52542 0.014377 -0.000000 0.020510 5.68870 -0.00000 1.63973 -0.014377 0.000000 -0.020510 11.98219 -0.00000 8.80956 0.017613 -0.000000 0.009632 6.65006 -0.00000 0.35559 -0.017613 0.000000 -0.009632 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9189095095 eV energy without entropy= -675.9189095095 energy(sigma->0) = -675.91890951 d Force = 0.1022390E-02[ 0.267E-03, 0.178E-02] d Energy = 0.9812138E-03 0.412E-04 d Force = 0.1194766E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.2244834E+01-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.7465209E-03 (-0.1139686E-01) number of electron 559.9999964 magnetization augmentation part 35.0363735 magnetization free energy = -0.675919652721E+03 energy without entropy= -0.675919652721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2265737E-03 (-0.2647017E-03) number of electron 559.9999964 magnetization augmentation part 35.0351395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.675919879295E+03 energy without entropy= -0.675919879295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1721262E-04 (-0.5479761E-05) number of electron 559.9999964 magnetization augmentation part 35.0353308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 1.0655 1.8258 free energy = -0.675919862082E+03 energy without entropy= -0.675919862082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2655099E-05 (-0.3369598E-05) number of electron 559.9999964 magnetization augmentation part 35.0353308 magnetization free energy = -0.675919859427E+03 energy without entropy= -0.675919859427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0341 2 -35.0341 3 -34.7928 4 -34.7928 5 -34.5036 6 -34.5036 7 -34.5036 8 -34.5036 9 -38.4980 10 -39.4232 11 -38.5128 12 -38.5128 13 -38.4859 14 -38.4859 15 -38.4859 16 -38.4859 17 -94.7467 18 -94.7467 19 -94.7467 20 -94.7467 21 -94.5705 22 -94.5705 23 -94.5705 24 -94.5705 25 -93.6792 26 -93.6792 27 -93.5369 28 -93.5369 29 -92.9938 30 -92.9938 31 -92.9938 32 -92.9938 33 -74.1826 34 -74.1826 35 -74.1826 36 -74.1826 37 -74.2722 38 -74.2722 39 -74.2722 40 -74.2722 41 -74.3266 42 -74.3266 43 -74.3266 44 -74.3266 45 -74.4932 46 -74.4932 47 -74.4932 48 -74.4932 49 -74.3674 50 -74.3674 51 -74.3674 52 -74.3674 53 -74.2956 54 -74.2956 55 -74.2956 56 -74.2956 57 -74.4113 58 -74.4113 59 -74.4113 60 -74.4113 61 -73.9574 62 -73.9574 63 -73.9574 64 -73.9574 65 -75.4777 66 -75.4777 67 -74.4338 68 -74.4338 69 -74.8735 70 -74.8735 71 -74.8735 72 -74.8735 73 -74.4554 74 -74.4554 75 -74.4554 76 -74.4554 77 -74.6889 78 -74.6889 79 -74.6889 80 -74.6889 81 -74.6514 82 -74.6514 83 -74.6514 84 -74.6514 85 -74.7058 86 -74.7058 87 -38.6615 88 -38.6615 89 -38.9508 90 -38.9508 91 -37.4227 92 -37.4227 93 -38.4884 94 -38.4884 95 -37.8959 96 -37.8959 97 -37.8959 98 -37.8959 99 -38.4633 100 -38.4633 101 -38.4633 102 -38.4633 103 -37.7934 104 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1.96608 6.14120 0.022577 0.020429 0.015890 24.70856 5.98241 6.06328 0.022577 -0.020429 0.015890 13.43016 5.98241 2.94649 -0.022577 -0.020429 -0.015890 22.19685 3.12712 2.50606 0.027924 -0.029398 0.006389 15.94188 3.12712 6.50372 -0.027924 -0.029398 -0.006389 6.18837 4.82137 6.58164 -0.027924 0.029398 -0.006389 12.44334 4.82137 2.58397 0.027924 0.029398 0.006389 12.94355 -0.00000 7.52621 0.007662 -0.000000 0.022921 5.68817 -0.00000 1.63939 -0.007662 0.000000 -0.022921 11.98240 -0.00000 8.81081 0.017151 -0.000000 0.001836 6.64931 -0.00000 0.35479 -0.017151 0.000000 -0.001836 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9198594272 eV energy without entropy= -675.9198594272 energy(sigma->0) = -675.91985943 d Force = 0.9044183E-03[ 0.787E-03, 0.102E-02] d Energy = 0.9499177E-03-0.455E-04 d Force = 0.3982883E+00[ 0.399E+00, 0.398E+00] d Ewald = 0.1285903E+00 0.270E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000950 1 .order -0.000927 -0.001052 -0.000801 (g-gl).g = 0.577E-02 g.g = 0.535E-02 gl.gl = 0.668E-02 g(Force) = 0.504E-02 g(Stress)= 0.304E-03 ortho = 0.532E-03 gamma = 0.86425 trial = 0.18127 opt step = 0.72509 (harmonic = 0.75862) maximal distance =0.00699395 next E = -675.921111 (d E = -0.00220) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2786050E-03 (-0.1025579E+00) number of electron 559.9999952 magnetization augmentation part 35.0351146 magnetization free energy = -0.675919583477E+03 energy without entropy= -0.675919583477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2000946E-02 (-0.2364770E-02) number of electron 559.9999952 magnetization augmentation part 35.0316240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 0.9845 free energy = -0.675921584423E+03 energy without entropy= -0.675921584423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1682044E-03 (-0.5043233E-04) number of electron 559.9999952 magnetization augmentation part 35.0322296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 1.0642 1.8267 free energy = -0.675921416219E+03 energy without entropy= -0.675921416219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2852477E-04 (-0.3221367E-04) number of electron 559.9999952 magnetization augmentation part 35.0327867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 2.2578 1.0266 1.0266 free energy = -0.675921387694E+03 energy without entropy= -0.675921387694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6614064E-06 (-0.5085495E-05) number of electron 559.9999952 magnetization augmentation part 35.0327867 magnetization free energy = -0.675921388355E+03 energy without entropy= -0.675921388355E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9213883554 eV energy without entropy= -675.9213883554 energy(sigma->0) = -675.92138836 d Force = 0.1511934E-02[ 0.662E-03, 0.236E-02] d Energy = 0.1528928E-02-0.170E-04 d Force = 0.1198453E+01[ 0.120E+01, 0.120E+01] d Ewald = 0.3890272E+00 0.809E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.9459955E-03 (-0.1407862E-01) number of electron 559.9999949 magnetization augmentation part 35.0339883 magnetization free energy = -0.675922333689E+03 energy without entropy= -0.675922333689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2731894E-03 (-0.3240699E-03) number of electron 559.9999949 magnetization augmentation part 35.0327825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.675922606879E+03 energy without entropy= -0.675922606879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1400310E-04 (-0.6058296E-05) number of electron 559.9999949 magnetization augmentation part 35.0325200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 1.1047 1.5143 free energy = -0.675922592876E+03 energy without entropy= -0.675922592876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1817629E-05 (-0.3710560E-05) number of electron 559.9999949 magnetization augmentation part 35.0325200 magnetization free energy = -0.675922591058E+03 energy without entropy= -0.675922591058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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-0.021624 0.008823 0.033147 9.49535 6.49241 2.53320 -0.021624 -0.008823 0.033147 9.13477 6.49241 6.63436 0.021624 -0.008823 -0.033147 3.67719 1.96680 3.02375 -0.027079 0.046051 -0.012130 14.95293 1.96680 6.14381 0.027079 0.046051 0.012130 24.70574 5.98116 6.06560 0.027079 -0.046051 0.012130 13.42999 5.98116 2.94554 -0.027079 -0.046051 -0.012130 22.19504 3.12761 2.50515 0.027677 -0.028563 0.006654 15.94069 3.12761 6.50600 -0.027677 -0.028563 -0.006654 6.18789 4.82035 6.58421 -0.027677 0.028563 -0.006654 12.44223 4.82035 2.58335 0.027677 0.028563 0.006654 12.94388 -0.00000 7.52969 -0.013871 -0.000000 0.029805 5.68625 -0.00000 1.63787 0.013871 0.000000 -0.029805 11.98378 -0.00000 8.81574 0.014350 0.000000 -0.018383 6.64634 -0.00000 0.35181 -0.014350 -0.000000 0.018383 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9225910582 eV energy without entropy= -675.9225910582 energy(sigma->0) = -675.92259106 d Force = 0.1200437E-02[ 0.111E-02, 0.129E-02] d Energy = 0.1202703E-02-0.227E-05 d Force = 0.5478409E+00[ 0.549E+00, 0.547E+00] d Ewald = 0.1856248E+00 0.362E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001203 1 .order -0.001183 -0.001270 -0.001095 (g-gl).g = 0.717E-02 g.g = 0.760E-02 gl.gl = 0.535E-02 g(Force) = 0.744E-02 g(Stress)= 0.159E-03 ortho = 0.101E-02 gamma = 1.34148 trial = 0.14188 opt step = 0.56751 (harmonic = 1.02964) maximal distance =0.00830462 next E = -675.925997 (d E = -0.00461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6003902E-03 (-0.1267760E+00) number of electron 559.9999939 magnetization augmentation part 35.0369057 magnetization free energy = -0.675923193266E+03 energy without entropy= -0.675923193266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2390999E-02 (-0.2878881E-02) number of electron 559.9999939 magnetization augmentation part 35.0333565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 0.9211 free energy = -0.675925584265E+03 energy without entropy= -0.675925584265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1414852E-03 (-0.5629556E-04) number of electron 559.9999939 magnetization augmentation part 35.0324664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 1.1319 1.4546 free energy = -0.675925442779E+03 energy without entropy= -0.675925442779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2136260E-04 (-0.3519374E-04) number of electron 559.9999939 magnetization augmentation part 35.0326068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.0471 1.0261 1.0261 free energy = -0.675925421417E+03 energy without entropy= -0.675925421417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3172492E-05 (-0.5692749E-05) number of electron 559.9999939 magnetization augmentation part 35.0326068 magnetization free energy = -0.675925424589E+03 energy without entropy= -0.675925424589E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0372 2 -35.0372 3 -34.7973 4 -34.7973 5 -34.5112 6 -34.5112 7 -34.5112 8 -34.5112 9 -38.4972 10 -39.4370 11 -38.5238 12 -38.5238 13 -38.4871 14 -38.4871 15 -38.4871 16 -38.4871 17 -94.7451 18 -94.7451 19 -94.7451 20 -94.7451 21 -94.5725 22 -94.5725 23 -94.5725 24 -94.5725 25 -93.6830 26 -93.6830 27 -93.5469 28 -93.5469 29 -92.9925 30 -92.9925 31 -92.9925 32 -92.9925 33 -74.1938 34 -74.1938 35 -74.1938 36 -74.1938 37 -74.2621 38 -74.2621 39 -74.2621 40 -74.2621 41 -74.3286 42 -74.3286 43 -74.3286 44 -74.3286 45 -74.4942 46 -74.4942 47 -74.4942 48 -74.4942 49 -74.3677 50 -74.3677 51 -74.3677 52 -74.3677 53 -74.2878 54 -74.2878 55 -74.2878 56 -74.2878 57 -74.4148 58 -74.4148 59 -74.4148 60 -74.4148 61 -73.9597 62 -73.9596 63 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6.64416 -0.00000 0.34999 -0.010343 -0.000000 0.009565 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9254245893 eV energy without entropy= -675.9254245893 energy(sigma->0) = -675.92542459 d Force = 0.2823955E-02[ 0.231E-02, 0.334E-02] d Energy = 0.2833531E-02-0.958E-05 d Force = 0.1654786E+01[ 0.166E+01, 0.165E+01] d Ewald = 0.5687477E+00 0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6787813E-02 (-0.5067293E+00) number of electron 559.9999922 magnetization augmentation part 35.0415471 magnetization free energy = -0.675918633604E+03 energy without entropy= -0.675918633604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9588396E-02 (-0.1147908E-01) number of electron 559.9999922 magnetization augmentation part 35.0345809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 0.9193 free energy = -0.675928222000E+03 energy without entropy= -0.675928222000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5569603E-03 (-0.2220055E-03) number of electron 559.9999922 magnetization augmentation part 35.0324838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 1.1409 1.4460 free energy = -0.675927665040E+03 energy without entropy= -0.675927665040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8466118E-04 (-0.1373525E-03) number of electron 559.9999922 magnetization augmentation part 35.0326562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.0520 1.0264 1.0264 free energy = -0.675927580379E+03 energy without entropy= -0.675927580379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1648809E-04 (-0.2248739E-04) number of electron 559.9999922 magnetization augmentation part 35.0332532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 2.4051 1.0844 1.0844 0.8132 free energy = -0.675927596867E+03 energy without entropy= -0.675927596867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6358925E-05 (-0.4255191E-05) number of electron 559.9999922 magnetization augmentation part 35.0332532 magnetization free energy = -0.675927603226E+03 energy without entropy= -0.675927603226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0379 2 -35.0379 3 -34.7975 4 -34.7975 5 -34.5157 6 -34.5157 7 -34.5157 8 -34.5157 9 -38.4932 10 -39.4566 11 -38.5352 12 -38.5352 13 -38.4943 14 -38.4942 15 -38.4943 16 -38.4942 17 -94.7463 18 -94.7463 19 -94.7463 20 -94.7463 21 -94.5761 22 -94.5761 23 -94.5761 24 -94.5761 25 -93.6798 26 -93.6798 27 -93.5542 28 -93.5542 29 -92.9875 30 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0.150E-05 0.778E+02 0.124E+02 -.109E-06 -.858E+02 -.281E+00 -.982E-11 0.802E+01 0.158E-03 -.503E-07 0.509E-03 ----------------------------------------------------------------------------------------------- 0.448E-10 0.286E-11 -.265E-09 -.332E-12 0.470E-12 -.568E-13 0.178E-14 0.222E-14 -.533E-14 -.568E-11 -.370E-11 0.209E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18524 -0.00000 3.85124 0.002917 0.000000 -0.000564 5.44495 -0.00000 5.32157 -0.002917 -0.000000 0.000564 2.86919 -0.00000 8.50153 -0.005312 0.000000 -0.002351 15.76101 -0.00000 0.67127 0.005312 -0.000000 0.002351 22.55129 4.92310 7.72099 -0.004979 -0.004869 0.007338 15.58439 4.92310 1.29572 0.004979 -0.004869 -0.007338 5.83164 3.02404 1.37377 0.004979 0.004869 -0.007338 12.79855 3.02404 7.79904 -0.004979 0.004869 0.007338 9.31510 -0.00000 4.58640 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.43873 3.97357 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-0.030461 0.005309 -0.017500 15.93949 3.12745 6.51161 0.030461 0.005309 0.017500 6.18674 4.81969 6.58966 0.030461 -0.005309 0.017500 12.44345 4.81969 2.58315 -0.030461 -0.005309 -0.017500 12.94682 -0.00000 7.53953 -0.028756 -0.000000 0.027588 5.68337 -0.00000 1.63327 0.028756 0.000000 -0.027588 11.99039 -0.00000 8.82646 0.002454 -0.000000 0.008287 6.63980 -0.00000 0.34635 -0.002454 0.000000 -0.008287 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9276032257 eV energy without entropy= -675.9276032257 energy(sigma->0) = -675.92760323 d Force = 0.2279306E-02[-0.555E-04, 0.461E-02] d Energy = 0.2178636E-02 0.101E-03 d Force = 0.3360127E+01[ 0.339E+01, 0.333E+01] d Ewald = 0.1190918E+01 0.217E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5693788E-03 (-0.1576033E-01) number of electron 559.9999920 magnetization augmentation part 35.0340935 magnetization free energy = -0.675928166246E+03 energy without entropy= -0.675928166246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3119639E-03 (-0.3523878E-03) number of electron 559.9999920 magnetization augmentation part 35.0331586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 0.9670 free energy = -0.675928478210E+03 energy without entropy= -0.675928478210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1631172E-04 (-0.6004728E-05) number of electron 559.9999920 magnetization augmentation part 35.0329804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 1.0295 2.0130 free energy = -0.675928461898E+03 energy without entropy= -0.675928461898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1262226E-05 (-0.4657800E-05) number of electron 559.9999920 magnetization augmentation part 35.0329804 magnetization free energy = -0.675928460636E+03 energy without entropy= -0.675928460636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0378 2 -35.0378 3 -34.7982 4 -34.7982 5 -34.5163 6 -34.5163 7 -34.5163 8 -34.5163 9 -38.4926 10 -39.4576 11 -38.5364 12 -38.5364 13 -38.4950 14 -38.4950 15 -38.4950 16 -38.4950 17 -94.7467 18 -94.7467 19 -94.7467 20 -94.7467 21 -94.5762 22 -94.5762 23 -94.5762 24 -94.5762 25 -93.6793 26 -93.6793 27 -93.5565 28 -93.5565 29 -92.9869 30 -92.9869 31 -92.9869 32 -92.9869 33 -74.2041 34 -74.2041 35 -74.2041 36 -74.2041 37 -74.2519 38 -74.2519 39 -74.2519 40 -74.2519 41 -74.3412 42 -74.3412 43 -74.3412 44 -74.3412 45 -74.4906 46 -74.4906 47 -74.4906 48 -74.4906 49 -74.3717 50 -74.3717 51 -74.3717 52 -74.3717 53 -74.2934 54 -74.2934 55 -74.2934 56 -74.2934 57 -74.4200 58 -74.4200 59 -74.4200 60 -74.4200 61 -73.9523 62 -73.9523 63 -73.9523 64 -73.9523 65 -75.4555 66 -75.4555 67 -74.4170 68 -74.4170 69 -74.8783 70 -74.8783 71 -74.8783 72 -74.8783 73 -74.4760 74 -74.4760 75 -74.4760 76 -74.4760 77 -74.6886 78 -74.6886 79 -74.6886 80 -74.6886 81 -74.6714 82 -74.6714 83 -74.6714 84 -74.6714 85 -74.6930 86 -74.6930 87 -38.6530 88 -38.6530 89 -38.9130 90 -38.9130 91 -37.4118 92 -37.4118 93 -38.4794 94 -38.4794 95 -37.8890 96 -37.8890 97 -37.8890 98 -37.8890 99 -38.4721 100 -38.4722 101 -38.4721 102 -38.4722 103 -37.8410 104 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-0.008044 14.95224 1.97140 6.15184 0.008610 -0.005918 0.008044 24.70504 5.97562 6.07375 0.008610 0.005918 0.008044 13.43082 5.97562 2.94322 -0.008610 0.005918 -0.008044 22.19637 3.12743 2.50486 -0.030148 0.007951 -0.016612 15.93949 3.12743 6.51211 0.030148 0.007951 0.016612 6.18669 4.81959 6.59021 0.030148 -0.007951 0.016612 12.44357 4.81959 2.58295 -0.030148 -0.007951 -0.016612 12.94712 -0.00000 7.54057 -0.025557 -0.000000 0.025430 5.68314 -0.00000 1.63259 0.025557 0.000000 -0.025430 11.99119 -0.00000 8.82753 0.001276 -0.000000 0.007384 6.63907 -0.00000 0.34563 -0.001276 0.000000 -0.007384 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9284606356 eV energy without entropy= -675.9284606356 energy(sigma->0) = -675.92846064 d Force = 0.8414889E-03[ 0.759E-03, 0.924E-03] d Energy = 0.8574099E-03-0.159E-04 d Force = 0.6659364E+00[ 0.667E+00, 0.665E+00] d Ewald = 0.3778475E+00 0.288E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000857 1 .order -0.000815 -0.000898 -0.000731 (g-gl).g = 0.197E-01 g.g = 0.164E-01 gl.gl = 0.760E-02 g(Force) = 0.162E-01 g(Stress)= 0.272E-03 ortho =-0.342E-03 gamma = 2.59027 trial = 0.05774 opt step = 0.23097 (harmonic = 0.31122) maximal distance =0.00915387 next E = -675.930023 (d E = -0.00242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7807171E-03 (-0.1410618E+00) number of electron 559.9999913 magnetization augmentation part 35.0347430 magnetization free energy = -0.675927681181E+03 energy without entropy= -0.675927681181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2720391E-02 (-0.3103612E-02) number of electron 559.9999913 magnetization augmentation part 35.0318606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.675930401572E+03 energy without entropy= -0.675930401572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1567981E-03 (-0.5285256E-04) number of electron 559.9999913 magnetization augmentation part 35.0311824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 1.0265 1.9925 free energy = -0.675930244774E+03 energy without entropy= -0.675930244774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1209026E-04 (-0.4348417E-04) number of electron 559.9999913 magnetization augmentation part 35.0312759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 2.2113 0.9898 0.9898 free energy = -0.675930232684E+03 energy without entropy= -0.675930232684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5818292E-06 (-0.7026815E-05) number of electron 559.9999913 magnetization augmentation part 35.0312759 magnetization free energy = -0.675930233265E+03 energy without entropy= -0.675930233265E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0383 2 -35.0383 3 -34.8000 4 -34.8000 5 -34.5177 6 -34.5177 7 -34.5177 8 -34.5177 9 -38.4924 10 -39.4593 11 -38.5404 12 -38.5404 13 -38.4965 14 -38.4965 15 -38.4965 16 -38.4965 17 -94.7475 18 -94.7475 19 -94.7475 20 -94.7475 21 -94.5761 22 -94.5761 23 -94.5761 24 -94.5761 25 -93.6780 26 -93.6780 27 -93.5629 28 -93.5629 29 -92.9851 30 -92.9851 31 -92.9851 32 -92.9851 33 -74.2002 34 -74.2002 35 -74.2002 36 -74.2002 37 -74.2589 38 -74.2589 39 -74.2589 40 -74.2589 41 -74.3358 42 -74.3358 43 -74.3358 44 -74.3358 45 -74.4917 46 -74.4917 47 -74.4917 48 -74.4917 49 -74.3661 50 -74.3661 51 -74.3661 52 -74.3661 53 -74.2975 54 -74.2975 55 -74.2975 56 -74.2975 57 -74.4195 58 -74.4195 59 -74.4195 60 -74.4195 61 -73.9569 62 -73.9569 63 -73.9569 64 -73.9569 65 -75.4495 66 -75.4495 67 -74.4135 68 -74.4135 69 -74.8813 70 -74.8813 71 -74.8813 72 -74.8813 73 -74.4813 74 -74.4813 75 -74.4813 76 -74.4813 77 -74.6883 78 -74.6883 79 -74.6883 80 -74.6883 81 -74.6778 82 -74.6778 83 -74.6778 84 -74.6778 85 -74.6874 86 -74.6874 87 -38.6522 88 -38.6522 89 -38.9054 90 -38.9054 91 -37.4193 92 -37.4193 93 -38.4689 94 -38.4689 95 -37.8963 96 -37.8963 97 -37.8963 98 -37.8963 99 -38.4726 100 -38.4727 101 -38.4726 102 -38.4727 103 -37.8461 104 -37.8461 105 -37.8461 106 -37.8461 107 -38.0762 108 -38.0762 109 -38.0762 110 -38.0762 111 -38.3582 112 -38.3581 113 -38.3582 114 -38.3581 115 -38.2680 116 -38.2681 117 -38.2680 118 -38.2681 119 -38.1948 120 -38.1948 121 -38.1948 122 -38.1948 123 -37.8431 124 -37.8433 125 -37.8431 126 -37.8433 127 -38.1346 128 -38.1346 129 -38.2287 130 -38.2287 E-fermi : 0.1095 XC(G=0): -8.8093 alpha+bet : -8.1518 Fermi energy: 0.1094722907 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7726 2.00000 2 -27.7726 2.00000 3 -27.5468 2.00000 4 -27.5468 2.00000 5 -27.2657 2.00000 6 -27.2656 2.00000 7 -27.2569 2.00000 8 -27.2567 2.00000 9 -23.2966 2.00000 10 -23.2855 2.00000 11 -23.2322 2.00000 12 -23.2285 2.00000 13 -23.0801 2.00000 14 -23.0713 2.00000 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0.006562 6.95243 5.26387 9.12443 -0.046659 0.025207 -0.006562 3.88791 -0.00000 2.41005 -0.006677 -0.000000 0.007248 14.74254 -0.00000 6.76419 0.006677 0.000000 -0.007248 2.01151 -0.00000 5.37443 -0.015687 -0.000000 0.006090 16.61893 -0.00000 3.79982 0.015687 0.000000 -0.006090 22.96547 6.21342 1.11280 0.004568 -0.005667 0.003144 15.17090 6.21342 7.90497 -0.004568 -0.005667 -0.003144 5.41794 1.73325 7.98321 -0.004568 0.005667 -0.003144 13.21251 1.73325 1.19104 0.004568 0.005667 0.003144 20.08602 3.77454 8.42272 0.020387 -0.011989 0.037698 18.05034 3.77454 0.59505 -0.020387 -0.011989 -0.037698 8.29738 4.17212 0.67329 -0.020387 0.011989 -0.037698 10.33306 4.17212 8.50096 0.020387 0.011989 0.037698 20.58429 4.16726 3.76557 0.012658 -0.013110 -0.017435 17.55208 4.16726 5.25220 -0.012658 -0.013110 0.017435 7.79912 3.77941 5.33044 -0.012658 0.013110 0.017435 10.83133 3.77941 3.84380 0.012658 0.013110 -0.017435 20.39126 5.07479 5.99760 0.032409 0.014461 0.018965 17.74510 5.07479 3.02017 -0.032409 0.014461 -0.018965 7.99214 2.87188 3.09841 -0.032409 -0.014461 -0.018965 10.63830 2.87188 6.07583 0.032409 -0.014461 0.018965 20.51566 6.57180 4.06966 0.015847 0.001347 0.009809 17.62070 6.57180 4.94811 -0.015847 0.001347 -0.009809 7.86775 1.37487 5.02635 -0.015847 -0.001347 -0.009809 10.76270 1.37487 4.14789 0.015847 -0.001347 0.009809 20.03765 1.36406 8.81408 -0.032126 -0.025728 0.005865 18.09871 1.36406 0.20369 0.032126 -0.025728 -0.005865 8.34575 6.58261 0.28193 0.032126 0.025728 -0.005865 10.28469 6.58261 8.89231 -0.032126 0.025728 0.005865 20.90594 2.92059 1.34977 0.025794 0.017786 -0.010305 17.23043 2.92059 7.66800 -0.025794 0.017786 0.010305 7.47747 5.02608 7.74623 -0.025794 -0.017786 0.010305 11.15298 5.02608 1.42801 0.025794 -0.017786 -0.010305 22.45226 5.36692 4.76805 -0.013084 -0.006054 0.015702 15.68410 5.36692 4.24972 0.013084 -0.006054 -0.015702 5.93114 2.57975 4.32796 0.013084 0.006054 -0.015702 12.69931 2.57975 4.84629 -0.013084 0.006054 0.015702 3.39295 2.62750 0.12438 -0.034812 0.034406 -0.006904 15.23750 2.62750 9.04986 0.034812 0.034406 0.006904 24.99046 5.31917 8.97163 0.034812 -0.034406 0.006904 13.14591 5.31917 0.04614 -0.034812 -0.034406 -0.006904 0.82435 -0.00000 2.30911 -0.031072 0.000000 -0.012048 17.80610 -0.00000 6.86513 0.031072 -0.000000 0.012048 9.78195 -0.00000 6.56936 0.042541 -0.000000 0.001961 8.84849 -0.00000 2.60488 -0.042541 0.000000 -0.001961 3.48546 2.73905 6.02280 0.013844 0.008877 0.012614 15.14498 2.73905 3.15145 -0.013844 0.008877 -0.012614 24.89794 5.20761 3.07321 -0.013844 -0.008877 -0.012614 13.23842 5.20761 5.94456 0.013844 -0.008877 0.012614 19.98713 5.78345 1.42130 -0.037073 -0.002844 -0.009760 18.14923 5.78345 7.59647 0.037073 -0.002844 0.009760 8.39627 2.16322 7.67470 0.037073 0.002844 0.009760 10.23417 2.16322 1.49954 -0.037073 0.002844 -0.009760 19.32747 2.16419 6.03520 -0.019119 0.027748 -0.011496 18.80889 2.16419 2.98257 0.019119 0.027748 0.011496 9.05593 5.78248 3.06081 0.019119 -0.027748 0.011496 9.57451 5.78248 6.11343 -0.019119 -0.027748 -0.011496 3.54904 2.94743 3.12354 0.025446 0.020856 0.011249 15.08140 2.94743 6.05070 -0.025446 0.020856 -0.011249 24.83436 4.99924 5.97246 -0.025446 -0.020856 -0.011249 13.30200 4.99924 3.04531 0.025446 -0.020856 0.011249 12.00211 -0.00000 7.84746 0.009795 0.000000 -0.010442 6.62834 -0.00000 1.32678 -0.009795 -0.000000 0.010442 1.78636 -0.00000 2.05768 0.024467 -0.000000 0.003187 16.84408 -0.00000 7.11657 -0.024467 0.000000 -0.003187 0.91029 -0.00000 3.29590 0.009776 -0.000000 0.022377 17.72016 -0.00000 5.87835 -0.009776 0.000000 -0.022377 10.69964 -0.00000 6.97782 -0.009475 -0.000000 0.007769 7.93080 -0.00000 2.19642 0.009475 0.000000 -0.007769 9.19637 -0.00000 7.34639 -0.007212 0.000000 -0.015857 9.43407 -0.00000 1.82785 0.007212 -0.000000 0.015857 4.11540 2.39257 6.73104 -0.024029 -0.002546 -0.019372 14.51504 2.39257 2.44321 0.024029 -0.002546 0.019372 24.26800 5.55409 2.36497 0.024029 0.002546 0.019372 13.86836 5.55409 6.65280 -0.024029 0.002546 -0.019372 2.94360 1.96883 5.72973 0.003159 0.004247 -0.013200 15.68685 1.96883 3.44451 -0.003159 0.004247 0.013200 25.43981 5.97784 3.36627 -0.003159 -0.004247 0.013200 12.69656 5.97784 5.65150 0.003159 -0.004247 -0.013200 20.88929 5.75017 1.02032 0.027018 -0.008823 -0.010746 17.24707 5.75017 7.99745 -0.027018 -0.008823 0.010746 7.49411 2.19650 8.07569 -0.027018 0.008823 0.010746 11.13633 2.19650 1.09855 0.027018 0.008823 -0.010746 20.14008 6.24726 2.27917 0.031240 0.012252 0.011826 17.99628 6.24726 6.73860 -0.031240 0.012252 -0.011826 8.24332 1.69941 6.81684 -0.031240 -0.012252 -0.011826 10.38712 1.69941 2.35741 0.031240 -0.012252 0.011826 20.10782 1.74900 5.61759 0.019982 -0.014393 -0.012851 18.02854 1.74900 3.40018 -0.019982 -0.014393 0.012851 8.27558 6.19767 3.47841 -0.019982 0.014393 0.012851 10.35486 6.19767 5.69583 0.019982 0.014393 -0.012851 18.88041 1.45953 6.55266 -0.015622 -0.024406 0.002414 19.25595 1.45953 2.46511 0.015622 -0.024406 -0.002414 9.50299 6.48714 2.54335 0.015622 0.024406 -0.002414 9.12746 6.48714 6.63089 -0.015622 0.024406 0.002414 3.67820 1.97282 3.02031 -0.001096 -0.020295 -0.005231 14.95224 1.97282 6.15394 0.001096 -0.020295 0.005231 24.70520 5.97384 6.07570 0.001096 0.020295 0.005231 13.43116 5.97384 2.94207 -0.001096 0.020295 -0.005231 22.19688 3.12739 2.50414 -0.029160 0.016043 -0.014127 15.93948 3.12739 6.51363 0.029160 0.016043 0.014127 6.18652 4.81927 6.59187 0.029160 -0.016043 0.014127 12.44392 4.81927 2.58238 -0.029160 -0.016043 -0.014127 12.94800 -0.00000 7.54368 -0.014955 -0.000000 0.019072 5.68245 -0.00000 1.63056 0.014955 0.000000 -0.019072 11.99358 -0.00000 8.83075 -0.002389 -0.000000 0.006309 6.63686 -0.00000 0.34350 0.002389 0.000000 -0.006309 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9302332654 eV energy without entropy= -675.9302332654 energy(sigma->0) = -675.93023327 d Force = 0.1772149E-02[ 0.127E-02, 0.228E-02] d Energy = 0.1772630E-02-0.481E-06 d Force = 0.2011612E+01[ 0.202E+01, 0.200E+01] d Ewald = 0.1147683E+01 0.864E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1033502E-01 (-0.5634967E+00) number of electron 559.9999901 magnetization augmentation part 35.0347851 magnetization free energy = -0.675919897667E+03 energy without entropy= -0.675919897667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1090034E-01 (-0.1238086E-01) number of electron 559.9999901 magnetization augmentation part 35.0292295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.675930798004E+03 energy without entropy= -0.675930798004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6298379E-03 (-0.2094292E-03) number of electron 559.9999901 magnetization augmentation part 35.0275195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 1.0274 1.9910 free energy = -0.675930168166E+03 energy without entropy= -0.675930168166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4870567E-04 (-0.1710248E-03) number of electron 559.9999901 magnetization augmentation part 35.0275609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 2.2106 0.9951 0.9951 free energy = -0.675930119460E+03 energy without entropy= -0.675930119460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5400456E-05 (-0.2761635E-04) number of electron 559.9999901 magnetization augmentation part 35.0278914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.3395 1.0988 1.0988 0.8335 free energy = -0.675930124861E+03 energy without entropy= -0.675930124861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1821434E-05 (-0.5970922E-05) number of electron 559.9999901 magnetization augmentation part 35.0278914 magnetization free energy = -0.675930126682E+03 energy without entropy= -0.675930126682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0393 2 -35.0393 3 -34.8037 4 -34.8037 5 -34.5205 6 -34.5205 7 -34.5205 8 -34.5205 9 -38.4916 10 -39.4621 11 -38.5488 12 -38.5488 13 -38.4992 14 -38.4992 15 -38.4992 16 -38.4992 17 -94.7490 18 -94.7490 19 -94.7490 20 -94.7490 21 -94.5759 22 -94.5759 23 -94.5759 24 -94.5759 25 -93.6756 26 -93.6756 27 -93.5761 28 -93.5761 29 -92.9815 30 -92.9815 31 -92.9815 32 -92.9815 33 -74.1925 34 -74.1925 35 -74.1925 36 -74.1925 37 -74.2719 38 -74.2719 39 -74.2719 40 -74.2719 41 -74.3257 42 -74.3257 43 -74.3257 44 -74.3257 45 -74.4939 46 -74.4939 47 -74.4939 48 -74.4939 49 -74.3549 50 -74.3549 51 -74.3549 52 -74.3549 53 -74.3056 54 -74.3056 55 -74.3056 56 -74.3056 57 -74.4187 58 -74.4187 59 -74.4187 60 -74.4187 61 -73.9662 62 -73.9662 63 -73.9662 64 -73.9662 65 -75.4374 66 -75.4374 67 -74.4063 68 -74.4063 69 -74.8875 70 -74.8875 71 -74.8875 72 -74.8875 73 -74.4904 74 -74.4905 75 -74.4904 76 -74.4905 77 -74.6878 78 -74.6878 79 -74.6878 80 -74.6878 81 -74.6903 82 -74.6903 83 -74.6903 84 -74.6903 85 -74.6766 86 -74.6766 87 -38.6502 88 -38.6502 89 -38.8902 90 -38.8902 91 -37.4344 92 -37.4344 93 -38.4474 94 -38.4474 95 -37.9107 96 -37.9107 97 -37.9107 98 -37.9107 99 -38.4743 100 -38.4744 101 -38.4743 102 -38.4744 103 -37.8550 104 -37.8550 105 -37.8550 106 -37.8550 107 -38.0825 108 -38.0825 109 -38.0825 110 -38.0825 111 -38.3558 112 -38.3558 113 -38.3558 114 -38.3558 115 -38.2629 116 -38.2629 117 -38.2629 118 -38.2629 119 -38.2110 120 -38.2110 121 -38.2110 122 -38.2110 123 -37.8557 124 -37.8559 125 -37.8557 126 -37.8559 127 -38.1344 128 -38.1344 129 -38.2193 130 -38.2193 E-fermi : 0.1077 XC(G=0): -8.8086 alpha+bet : -8.1499 Fermi energy: 0.1077238687 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7736 2.00000 2 -27.7736 2.00000 3 -27.5504 2.00000 4 -27.5504 2.00000 5 -27.2683 2.00000 6 -27.2682 2.00000 7 -27.2595 2.00000 8 -27.2594 2.00000 9 -23.2917 2.00000 10 -23.2805 2.00000 11 -23.2272 2.00000 12 -23.2234 2.00000 13 -23.0788 2.00000 14 -23.0703 2.00000 15 -23.0168 2.00000 16 -23.0095 2.00000 17 -20.1258 2.00000 18 -20.1128 2.00000 19 -19.5779 2.00000 20 -19.5635 2.00000 21 -19.5316 2.00000 22 -19.5254 2.00000 23 -19.4680 2.00000 24 -19.4655 2.00000 25 -19.4141 2.00000 26 -19.4099 2.00000 27 -19.4064 2.00000 28 -19.3805 2.00000 29 -19.3365 2.00000 30 -19.3287 2.00000 31 -19.3077 2.00000 32 -19.2914 2.00000 33 -19.2843 2.00000 34 -19.2831 2.00000 35 -19.2640 2.00000 36 -19.2604 2.00000 37 -19.1087 2.00000 38 -19.0638 2.00000 39 -19.0378 2.00000 40 -19.0277 2.00000 41 -19.0065 2.00000 42 -18.9876 2.00000 43 -18.9830 2.00000 44 -18.9671 2.00000 45 -18.9490 2.00000 46 -18.9382 2.00000 47 -18.9333 2.00000 48 -18.9180 2.00000 49 -18.8611 2.00000 50 -18.8596 2.00000 51 -18.8425 2.00000 52 -18.8349 2.00000 53 -18.8255 2.00000 54 -18.8210 2.00000 55 -18.7908 2.00000 56 -18.7872 2.00000 57 -18.7862 2.00000 58 -18.7840 2.00000 59 -18.7272 2.00000 60 -18.7006 2.00000 61 -18.6877 2.00000 62 -18.6600 2.00000 63 -13.3953 2.00000 64 -13.3926 2.00000 65 -13.1448 2.00000 66 -13.1441 2.00000 67 -12.8095 2.00000 68 -12.8060 2.00000 69 -12.6412 2.00000 70 -12.6385 2.00000 71 -11.3249 2.00000 72 -11.3245 2.00000 73 -11.2808 2.00000 74 -11.2782 2.00000 75 -11.2528 2.00000 76 -11.2526 2.00000 77 -11.1102 2.00000 78 -11.1100 2.00000 79 -11.0528 2.00000 80 -11.0484 2.00000 81 -11.0477 2.00000 82 -11.0471 2.00000 83 -10.8809 2.00000 84 -10.8731 2.00000 85 -10.8328 2.00000 86 -10.8268 2.00000 87 -10.7999 2.00000 88 -10.7972 2.00000 89 -10.7756 2.00000 90 -10.7739 2.00000 91 -10.7706 2.00000 92 -10.7701 2.00000 93 -10.7565 2.00000 94 -10.7562 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0.006035 5.68105 -0.00000 1.62650 -0.006564 0.000000 -0.006035 11.99836 -0.00000 8.83718 -0.009701 -0.000000 0.004286 6.63246 -0.00000 0.33922 0.009701 0.000000 -0.004286 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9301266820 eV energy without entropy= -675.9301266820 energy(sigma->0) = -675.93012668 d Force = 0.1474077E-03[-0.224E-02, 0.253E-02] d Energy =-0.1065835E-03 0.254E-03 d Force = 0.4084843E+01[ 0.413E+01, 0.404E+01] d Ewald = 0.2358659E+01 0.173E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2146747E-02 (-0.1580911E+00) number of electron 559.9999907 magnetization augmentation part 35.0268338 magnetization free energy = -0.675927978114E+03 energy without entropy= -0.675927978114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3008330E-02 (-0.3456980E-02) number of electron 559.9999907 magnetization augmentation part 35.0301518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 0.9446 free energy = -0.675930986444E+03 energy without entropy= -0.675930986444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1896264E-03 (-0.5858548E-04) number of electron 559.9999907 magnetization augmentation part 35.0305712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 1.0300 1.9782 free energy = -0.675930796818E+03 energy without entropy= -0.675930796818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1898975E-04 (-0.5018769E-04) number of electron 559.9999907 magnetization augmentation part 35.0303413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.1848 0.9844 0.9844 free energy = -0.675930777828E+03 energy without entropy= -0.675930777828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2657893E-05 (-0.8059052E-05) number of electron 559.9999907 magnetization augmentation part 35.0303413 magnetization free energy = -0.675930780486E+03 energy without entropy= -0.675930780486E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0387 2 -35.0387 3 -34.8023 4 -34.8023 5 -34.5192 6 -34.5192 7 -34.5192 8 -34.5192 9 -38.4910 10 -39.4594 11 -38.5450 12 -38.5450 13 -38.4977 14 -38.4977 15 -38.4977 16 -38.4977 17 -94.7478 18 -94.7479 19 -94.7478 20 -94.7479 21 -94.5763 22 -94.5763 23 -94.5763 24 -94.5763 25 -93.6771 26 -93.6771 27 -93.5699 28 -93.5699 29 -92.9835 30 -92.9835 31 -92.9835 32 -92.9835 33 -74.1969 34 -74.1969 35 -74.1969 36 -74.1969 37 -74.2645 38 -74.2645 39 -74.2645 40 -74.2645 41 -74.3309 42 -74.3309 43 -74.3309 44 -74.3309 45 -74.4925 46 -74.4925 47 -74.4925 48 -74.4925 49 -74.3609 50 -74.3609 51 -74.3609 52 -74.3609 53 -74.3012 54 -74.3012 55 -74.3012 56 -74.3012 57 -74.4190 58 -74.4190 59 -74.4190 60 -74.4190 61 -73.9612 62 -73.9612 63 -73.9612 64 -73.9612 65 -75.4434 66 -75.4434 67 -74.4092 68 -74.4092 69 -74.8848 70 -74.8848 71 -74.8848 72 -74.8848 73 -74.4851 74 -74.4852 75 -74.4851 76 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-0.00000 0.34148 0.005578 0.000000 -0.005185 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9307804858 eV energy without entropy= -675.9307804858 energy(sigma->0) = -675.93078049 d Force = 0.5065686E-03[-0.173E-03, 0.119E-02] d Energy = 0.6538038E-03-0.147E-03 d Force =-0.2174104E+01[-0.216E+01,-0.219E+01] d Ewald =-0.1260045E+01-0.914E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7361015E-03 (-0.5508710E-02) number of electron 559.9999907 magnetization augmentation part 35.0280884 magnetization free energy = -0.675931513929E+03 energy without entropy= -0.675931513929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.9129841E-04 (-0.1175274E-03) number of electron 559.9999907 magnetization augmentation part 35.0291354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 1.0047 free energy = -0.675931605228E+03 energy without entropy= -0.675931605228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.9782947E-05 (-0.3095974E-05) number of electron 559.9999907 magnetization augmentation part 35.0291354 magnetization free energy = -0.675931595445E+03 energy without entropy= -0.675931595445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0384 2 -35.0384 3 -34.8020 4 -34.8020 5 -34.5186 6 -34.5186 7 -34.5186 8 -34.5186 9 -38.4915 10 -39.4593 11 -38.5441 12 -38.5441 13 -38.4972 14 -38.4972 15 -38.4972 16 -38.4972 17 -94.7473 18 -94.7473 19 -94.7473 20 -94.7473 21 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329 8.8872 0.00000 330 8.9352 0.00000 331 8.9523 0.00000 332 8.9586 0.00000 333 8.9643 0.00000 334 8.9880 0.00000 335 9.0558 0.00000 336 9.0700 0.00000 337 9.0726 0.00000 338 9.1019 0.00000 339 9.1197 0.00000 340 9.1678 0.00000 341 9.1821 0.00000 342 9.1829 0.00000 343 9.2077 0.00000 344 9.2588 0.00000 345 9.3142 0.00000 346 9.3306 0.00000 347 9.3668 0.00000 348 9.3763 0.00000 349 9.4312 0.00000 350 9.4663 0.00000 351 9.5001 0.00000 352 9.5458 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -27.7727 2.00000 2 -27.7727 2.00000 3 -27.5488 2.00000 4 -27.5488 2.00000 5 -27.2664 2.00000 6 -27.2664 2.00000 7 -27.2576 2.00000 8 -27.2576 2.00000 9 -23.2933 2.00000 10 -23.2841 2.00000 11 -23.2308 2.00000 12 -23.2251 2.00000 13 -23.0812 2.00000 14 -23.0712 2.00000 15 -23.0178 2.00000 16 -23.0119 2.00000 17 -20.1266 2.00000 18 -20.1135 2.00000 19 -19.5683 2.00000 20 -19.5617 2.00000 21 -19.5365 2.00000 22 -19.5273 2.00000 23 -19.4630 2.00000 24 -19.4617 2.00000 25 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14.95235 1.97418 6.15585 -0.005421 -0.023232 0.000835 24.70562 5.97194 6.07738 -0.005421 0.023232 0.000835 13.43174 5.97194 2.94049 0.005421 0.023232 -0.000835 22.19756 3.12743 2.50295 -0.020654 0.022899 -0.007749 15.93981 3.12743 6.51493 0.020654 0.022899 0.007749 6.18654 4.81869 6.59339 0.020654 -0.022899 0.007749 12.44429 4.81869 2.58141 -0.020654 -0.022899 -0.007749 12.94907 -0.00000 7.54674 -0.001693 -0.000000 0.010951 5.68175 -0.00000 1.62806 0.001693 0.000000 -0.010951 11.99632 -0.00000 8.83381 -0.006664 -0.000000 0.005140 6.63451 -0.00000 0.34099 0.006664 0.000000 -0.005140 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9315954448 eV energy without entropy= -675.9315954448 energy(sigma->0) = -675.93159544 d Force = 0.7555843E-03[ 0.661E-03, 0.850E-03] d Energy = 0.8149591E-03-0.594E-04 d Force = 0.3721526E+00[ 0.372E+00, 0.372E+00] d Ewald = 0.7189963E+00-0.347E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000815 1 .order -0.000810 -0.000904 -0.000716 (g-gl).g = 0.420E-02 g.g = 0.721E-02 gl.gl = 0.164E-01 g(Force) = 0.656E-02 g(Stress)= 0.643E-03 ortho = 0.101E-03 gamma = 0.25538 trial = 0.12495 opt step = 0.49982 (harmonic = 0.60287) maximal distance =0.00573495 next E = -675.932960 (d E = -0.00218) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6106023E-03 (-0.4942375E-01) number of electron 559.9999906 magnetization augmentation part 35.0232578 magnetization free energy = -0.675932215830E+03 energy without entropy= -0.675932215830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8318731E-03 (-0.1069345E-02) number of electron 559.9999906 magnetization augmentation part 35.0265970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 1.0152 free energy = -0.675933047703E+03 energy without entropy= -0.675933047703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7330226E-04 (-0.2963734E-04) number of electron 559.9999906 magnetization augmentation part 35.0284579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 1.0972 1.7481 free energy = -0.675932974401E+03 energy without entropy= -0.675932974401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.6144801E-05 (-0.1174778E-04) number of electron 559.9999906 magnetization augmentation part 35.0278778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 2.3262 1.0248 1.0248 free energy = -0.675932968256E+03 energy without entropy= -0.675932968256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) :-0.3922229E-05 (-0.1878733E-05) number of electron 559.9999906 magnetization augmentation part 35.0278778 magnetization free energy = -0.675932972178E+03 energy without entropy= -0.675932972178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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6.48529 2.54609 0.005718 -0.009505 0.013775 9.12425 6.48529 6.62734 -0.005718 -0.009505 -0.013775 3.67876 1.97424 3.01776 0.003451 0.010583 0.004458 14.95269 1.97424 6.15567 -0.003451 0.010583 -0.004458 24.70643 5.97124 6.07692 -0.003451 -0.010583 -0.004458 13.43251 5.97124 2.93900 0.003451 -0.010583 0.004458 22.19815 3.12767 2.50140 0.002697 0.021057 0.004274 15.94079 3.12767 6.51452 -0.002697 0.021057 -0.004274 6.18705 4.81781 6.59328 -0.002697 -0.021057 -0.004274 12.44440 4.81781 2.58015 0.002697 -0.021057 0.004274 12.94981 -0.00000 7.54713 0.007729 -0.000000 0.005241 5.68164 -0.00000 1.62630 -0.007729 0.000000 -0.005241 11.99781 -0.00000 8.83393 -0.009237 -0.000000 0.005958 6.63364 -0.00000 0.33950 0.009237 0.000000 -0.005958 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9329721783 eV energy without entropy= -675.9329721783 energy(sigma->0) = -675.93297218 d Force = 0.1198476E-02[ 0.414E-03, 0.198E-02] d Energy = 0.1376734E-02-0.178E-03 d Force = 0.1118050E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.2158613E+01-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7225171E-06 (-0.6370024E-02) number of electron 559.9999905 magnetization augmentation part 35.0255313 magnetization free energy = -0.675932968979E+03 energy without entropy= -0.675932968979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1146232E-03 (-0.1422143E-03) number of electron 559.9999905 magnetization augmentation part 35.0266189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 1.0232 free energy = -0.675933083602E+03 energy without entropy= -0.675933083602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8311545E-05 (-0.3521319E-05) number of electron 559.9999905 magnetization augmentation part 35.0266189 magnetization free energy = -0.675933075290E+03 energy without entropy= -0.675933075290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0392 2 -35.0392 3 -34.8046 4 -34.8046 5 -34.5170 6 -34.5170 7 -34.5170 8 -34.5170 9 -38.4958 10 -39.4572 11 -38.5410 12 -38.5410 13 -38.4955 14 -38.4955 15 -38.4955 16 -38.4955 17 -94.7458 18 -94.7458 19 -94.7458 20 -94.7458 21 -94.5714 22 -94.5714 23 -94.5714 24 -94.5714 25 -93.6805 26 -93.6805 27 -93.5753 28 -93.5753 29 -92.9806 30 -92.9806 31 -92.9806 32 -92.9806 33 -74.1965 34 -74.1965 35 -74.1965 36 -74.1965 37 -74.2618 38 -74.2618 39 -74.2618 40 -74.2618 41 -74.3275 42 -74.3275 43 -74.3275 44 -74.3275 45 -74.4990 46 -74.4990 47 -74.4990 48 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0.712E-10 -.234E-12 -.880E-13 -.469E-12 -.267E-13 0.600E-14 0.711E-14 0.540E-11 0.496E-10 -.315E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19229 -0.00000 3.85082 -0.002646 -0.000000 0.003313 5.43938 -0.00000 5.32212 0.002646 0.000000 -0.003313 2.86247 -0.00000 8.49922 -0.004676 -0.000000 0.001266 15.76921 -0.00000 0.67372 0.004676 0.000000 -0.001266 22.55535 4.92287 7.72097 -0.011877 -0.005841 0.005914 15.58415 4.92287 1.29425 0.011877 -0.005841 -0.005914 5.83023 3.02238 1.37311 0.011877 0.005841 -0.005914 12.80144 3.02238 7.79983 -0.011877 0.005841 0.005914 9.31584 -0.00000 4.58647 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.43888 3.97263 4.62590 -0.000000 -0.000000 -0.000000 14.19279 3.97263 4.54704 -0.000000 -0.000000 -0.000000 19.28846 3.97837 2.17057 0.006146 0.019934 -0.009918 18.85104 3.97837 6.84465 -0.006146 0.019934 0.009918 9.09713 3.96688 6.92351 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-0.000000 0.002981 5.68160 -0.00000 1.62567 -0.011491 0.000000 -0.002981 11.99834 -0.00000 8.83397 -0.010246 -0.000000 0.006020 6.63333 -0.00000 0.33897 0.010246 0.000000 -0.006020 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9330752903 eV energy without entropy= -675.9330752903 energy(sigma->0) = -675.93307529 d Force = 0.4489092E-04[-0.583E-04, 0.148E-03] d Energy = 0.1031119E-03-0.582E-04 d Force = 0.4007810E+00[ 0.401E+00, 0.401E+00] d Ewald = 0.7730714E+00-0.372E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1054851E-02 (-0.1731322E-01) number of electron 559.9999905 magnetization augmentation part 35.0225531 magnetization free energy = -0.675934138452E+03 energy without entropy= -0.675934138452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1846791E-03 (-0.3809037E-03) number of electron 559.9999905 magnetization augmentation part 35.0283562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 1.0580 free energy = -0.675934323131E+03 energy without entropy= -0.675934323131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4289222E-04 (-0.1240448E-04) number of electron 559.9999905 magnetization augmentation part 35.0297977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 1.0902 1.6337 free energy = -0.675934280239E+03 energy without entropy= -0.675934280239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5398302E-05 (-0.4705679E-05) number of electron 559.9999905 magnetization augmentation part 35.0297977 magnetization free energy = -0.675934274841E+03 energy without entropy= -0.675934274841E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0377 2 -35.0377 3 -34.8049 4 -34.8049 5 -34.5146 6 -34.5146 7 -34.5146 8 -34.5146 9 -38.4906 10 -39.4567 11 -38.5398 12 -38.5398 13 -38.4959 14 -38.4959 15 -38.4959 16 -38.4959 17 -94.7447 18 -94.7447 19 -94.7447 20 -94.7447 21 -94.5706 22 -94.5706 23 -94.5706 24 -94.5706 25 -93.6797 26 -93.6797 27 -93.5750 28 -93.5750 29 -92.9792 30 -92.9792 31 -92.9792 32 -92.9792 33 -74.1929 34 -74.1930 35 -74.1929 36 -74.1930 37 -74.2633 38 -74.2633 39 -74.2633 40 -74.2633 41 -74.3278 42 -74.3278 43 -74.3278 44 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----------------------------------------------------------------------------------------------- 0.305E-10 -.818E-11 0.213E-09 -.473E-12 0.261E-12 -.369E-12 0.266E-14 -.799E-14 -.107E-13 -.750E-11 -.209E-11 -.212E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19329 -0.00000 3.85004 -0.003400 -0.000000 0.003872 5.43903 -0.00000 5.32121 0.003400 0.000000 -0.003872 2.86174 -0.00000 8.49766 -0.003473 -0.000000 0.000842 15.77058 -0.00000 0.67359 0.003473 0.000000 -0.000842 22.55619 4.92241 7.71954 -0.011551 -0.006280 0.006227 15.58486 4.92241 1.29358 0.011551 -0.006280 -0.006227 5.83050 3.02212 1.37264 0.011551 0.006280 -0.006227 12.80182 3.02212 7.79861 -0.011551 0.006280 0.006227 9.31616 -0.00000 4.58563 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.43898 3.97227 4.62516 0.000000 -0.000000 -0.000000 14.19334 3.97227 4.54609 0.000000 -0.000000 -0.000000 19.28944 3.97883 2.16977 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0.002962 20.15885 6.24613 2.27469 0.009657 -0.003552 -0.012468 17.98220 6.24613 6.73843 -0.009657 -0.003552 0.012468 8.22784 1.69840 6.81750 -0.009657 0.003552 0.012468 10.40449 1.69840 2.35375 0.009657 0.003552 -0.012468 20.10890 1.74813 5.61528 -0.007669 0.011000 -0.000878 18.03215 1.74813 3.39784 0.007669 0.011000 0.000878 8.27778 6.19641 3.47691 0.007669 -0.011000 0.000878 10.35454 6.19641 5.69434 -0.007669 -0.011000 -0.000878 18.87773 1.46026 6.54577 -0.004573 0.011476 -0.015479 19.26332 1.46026 2.46735 0.004573 0.011476 0.015479 9.50896 6.48428 2.54642 0.004573 -0.011476 0.015479 9.12336 6.48428 6.62483 -0.004573 -0.011476 -0.015479 3.67910 1.97444 3.01646 0.001889 0.015246 0.004355 14.95322 1.97444 6.15479 -0.001889 0.015246 -0.004355 24.70759 5.97009 6.07572 -0.001889 -0.015246 -0.004355 13.43346 5.97009 2.93740 0.001889 -0.015246 0.004355 22.19922 3.12794 2.49976 0.009814 0.018642 0.006989 15.94183 3.12794 6.51336 -0.009814 0.018642 -0.006989 6.18746 4.81659 6.59243 -0.009814 -0.018642 -0.006989 12.44486 4.81659 2.57882 0.009814 -0.018642 0.006989 12.95080 -0.00000 7.54672 0.007386 -0.000000 0.002056 5.68153 -0.00000 1.62453 -0.007386 0.000000 -0.002056 11.99920 -0.00000 8.83320 -0.011927 -0.000000 0.010827 6.63313 -0.00000 0.33805 0.011927 0.000000 -0.010827 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9342748409 eV energy without entropy= -675.9342748409 energy(sigma->0) = -675.93427484 d Force = 0.9919917E-03[ 0.779E-03, 0.120E-02] d Energy = 0.1199551E-02-0.208E-03 d Force = 0.1231920E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.2786686E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001200 1 .order -0.001190 -0.001427 -0.000952 (g-gl).g = 0.623E-02 g.g = 0.630E-02 gl.gl = 0.721E-02 g(Force) = 0.569E-02 g(Stress)= 0.614E-03 ortho =-0.953E-05 gamma = 0.86442 trial = 0.22675 opt step = 0.68074 (harmonic = 0.68074) maximal distance =0.00706209 next E = -675.935218 (d E = -0.00214) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4708380E-03 (-0.6979943E-01) number of electron 559.9999906 magnetization augmentation part 35.0198290 magnetization free energy = -0.675934751077E+03 energy without entropy= -0.675934751077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7942130E-03 (-0.1564741E-02) number of electron 559.9999906 magnetization augmentation part 35.0315124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 1.0464 free energy = -0.675935545290E+03 energy without entropy= -0.675935545290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1739610E-03 (-0.4801914E-04) number of electron 559.9999906 magnetization augmentation part 35.0342469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 1.0886 1.6147 free energy = -0.675935371329E+03 energy without entropy= -0.675935371329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2853211E-04 (-0.1917269E-04) number of electron 559.9999906 magnetization augmentation part 35.0320842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 2.1118 1.0325 1.0325 free energy = -0.675935342797E+03 energy without entropy= -0.675935342797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.5970753E-05 (-0.2683303E-05) number of electron 559.9999906 magnetization augmentation part 35.0320842 magnetization free energy = -0.675935348768E+03 energy without entropy= -0.675935348768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0334 2 -35.0334 3 -34.8049 4 -34.8049 5 -34.5089 6 -34.5089 7 -34.5089 8 -34.5089 9 -38.4777 10 -39.4579 11 -38.5380 12 -38.5380 13 -38.4979 14 -38.4979 15 -38.4979 16 -38.4979 17 -94.7421 18 -94.7421 19 -94.7421 20 -94.7421 21 -94.5697 22 -94.5697 23 -94.5697 24 -94.5697 25 -93.6769 26 -93.6769 27 -93.5741 28 -93.5741 29 -92.9751 30 -92.9751 31 -92.9751 32 -92.9751 33 -74.1858 34 -74.1858 35 -74.1858 36 -74.1858 37 -74.2684 38 -74.2684 39 -74.2684 40 -74.2684 41 -74.3268 42 -74.3268 43 -74.3268 44 -74.3268 45 -74.4835 46 -74.4835 47 -74.4835 48 -74.4835 49 -74.3759 50 -74.3759 51 -74.3759 52 -74.3759 53 -74.2899 54 -74.2899 55 -74.2899 56 -74.2899 57 -74.4108 58 -74.4108 59 -74.4108 60 -74.4108 61 -73.9484 62 -73.9484 63 -73.9484 64 -73.9484 65 -75.4284 66 -75.4284 67 -74.3918 68 -74.3918 69 -74.8832 70 -74.8832 71 -74.8832 72 -74.8832 73 -74.4920 74 -74.4920 75 -74.4920 76 -74.4920 77 -74.6711 78 -74.6711 79 -74.6711 80 -74.6711 81 -74.6723 82 -74.6723 83 -74.6723 84 -74.6723 85 -74.6764 86 -74.6764 87 -38.6262 88 -38.6262 89 -38.8642 90 -38.8642 91 -37.4143 92 -37.4143 93 -38.4476 94 -38.4476 95 -37.9078 96 -37.9078 97 -37.9078 98 -37.9078 99 -38.4817 100 -38.4818 101 -38.4817 102 -38.4818 103 -37.8566 104 -37.8566 105 -37.8566 106 -37.8566 107 -38.0702 108 -38.0701 109 -38.0702 110 -38.0701 111 -38.3433 112 -38.3433 113 -38.3433 114 -38.3433 115 -38.2393 116 -38.2393 117 -38.2393 118 -38.2393 119 -38.1863 120 -38.1863 121 -38.1863 122 -38.1863 123 -37.8266 124 -37.8267 125 -37.8266 126 -37.8267 127 -38.1341 128 -38.1341 129 -38.2203 130 -38.2203 E-fermi : 0.1154 XC(G=0): -8.8128 alpha+bet : -8.1571 Fermi energy: 0.1153917842 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7677 2.00000 2 -27.7676 2.00000 3 -27.5514 2.00000 4 -27.5513 2.00000 5 -27.2569 2.00000 6 -27.2568 2.00000 7 -27.2480 2.00000 8 -27.2479 2.00000 9 -23.2965 2.00000 10 -23.2853 2.00000 11 -23.2327 2.00000 12 -23.2289 2.00000 13 -23.0846 2.00000 14 -23.0758 2.00000 15 -23.0222 2.00000 16 -23.0147 2.00000 17 -20.1078 2.00000 18 -20.0944 2.00000 19 -19.5722 2.00000 20 -19.5578 2.00000 21 -19.5272 2.00000 22 -19.5213 2.00000 23 -19.4675 2.00000 24 -19.4670 2.00000 25 -19.3980 2.00000 26 -19.3942 2.00000 27 -19.3922 2.00000 28 -19.3597 2.00000 29 -19.3211 2.00000 30 -19.3126 2.00000 31 -19.3041 2.00000 32 -19.2844 2.00000 33 -19.2822 2.00000 34 -19.2717 2.00000 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-.245E+00 -.124E-10 0.803E+01 -.902E-05 0.491E-07 0.545E-04 ----------------------------------------------------------------------------------------------- 0.476E-10 0.575E-10 0.129E-09 -.169E-12 0.545E-13 -.199E-12 -.168E-13 -.711E-14 -.178E-14 0.124E-11 0.773E-11 0.259E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19529 -0.00000 3.84848 -0.005843 -0.000000 0.004952 5.43834 -0.00000 5.31939 0.005843 0.000000 -0.004952 2.86030 -0.00000 8.49454 -0.000195 -0.000000 0.000911 15.77333 -0.00000 0.67333 0.000195 0.000000 -0.000911 22.55785 4.92149 7.71669 -0.010793 -0.006975 0.006624 15.58630 4.92149 1.29224 0.010793 -0.006975 -0.006624 5.83104 3.02161 1.37171 0.010793 0.006975 -0.006624 12.80259 3.02161 7.79616 -0.010793 0.006975 0.006624 9.31681 -0.00000 4.58393 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.43918 3.97155 4.62367 0.000000 -0.000000 0.000000 14.19444 3.97155 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0.010292 18.10759 1.36469 0.20446 -0.004224 -0.022637 -0.010292 8.35233 6.57841 0.28393 -0.004224 0.022637 -0.010292 10.28129 6.57841 8.88394 0.004224 0.022637 0.010292 20.90908 2.92027 1.34492 0.005334 -0.003200 0.053045 17.23507 2.92027 7.66401 -0.005334 -0.003200 -0.053045 7.47981 5.02283 7.74348 -0.005334 0.003200 -0.053045 11.15382 5.02283 1.42439 0.005334 0.003200 0.053045 22.45612 5.36529 4.76586 0.037666 -0.015807 -0.014178 15.68803 5.36529 4.24307 -0.037666 -0.015807 0.014178 5.93277 2.57781 4.32254 -0.037666 0.015807 0.014178 12.70086 2.57781 4.84533 0.037666 0.015807 -0.014178 3.39126 2.62880 0.12464 -0.017365 -0.024932 -0.013737 15.24236 2.62880 9.04323 0.017365 -0.024932 0.013737 24.99763 5.31430 8.96376 0.017365 0.024932 0.013737 13.14652 5.31430 0.04517 -0.017365 0.024932 -0.013737 0.82564 -0.00000 2.31665 0.021775 -0.000000 0.010948 17.80798 -0.00000 6.85122 -0.021775 0.000000 -0.010948 9.78986 -0.00000 6.56332 0.023688 -0.000000 0.001794 8.84377 -0.00000 2.60455 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0.015205 -0.003717 6.18793 4.81477 6.59080 -0.007952 -0.015205 -0.003717 12.44570 4.81477 2.57707 0.007952 -0.015205 0.003717 12.95225 -0.00000 7.54562 -0.000721 -0.000000 0.000228 5.68137 -0.00000 1.62224 0.000721 0.000000 -0.000228 12.00091 -0.00000 8.83165 -0.015360 -0.000000 0.020679 6.63271 -0.00000 0.33622 0.015360 0.000000 -0.020679 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9353487679 eV energy without entropy= -675.9353487679 energy(sigma->0) = -675.93534877 d Force = 0.8021834E-03[ 0.440E-04, 0.156E-02] d Energy = 0.1073927E-02-0.272E-03 d Force = 0.2468594E+01[ 0.247E+01, 0.247E+01] d Ewald = 0.5581734E+01-0.311E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1052683E-02 (-0.2642590E-01) number of electron 559.9999906 magnetization augmentation part 35.0253293 magnetization free energy = -0.675936395481E+03 energy without entropy= -0.675936395481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3459439E-03 (-0.6500448E-03) number of electron 559.9999906 magnetization augmentation part 35.0309209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0546 1.0546 free energy = -0.675936741424E+03 energy without entropy= -0.675936741424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8000636E-04 (-0.1918948E-04) number of electron 559.9999906 magnetization augmentation part 35.0314687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 1.1137 1.8307 free energy = -0.675936661418E+03 energy without entropy= -0.675936661418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1531748E-04 (-0.8930493E-05) number of electron 559.9999906 magnetization augmentation part 35.0303604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 2.2772 1.0193 1.0193 free energy = -0.675936646101E+03 energy without entropy= -0.675936646101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2031869E-05 (-0.1398874E-05) number of electron 559.9999906 magnetization augmentation part 35.0303604 magnetization free energy = -0.675936648132E+03 energy without entropy= -0.675936648132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0331 2 -35.0331 3 -34.8043 4 -34.8043 5 -34.5078 6 -34.5078 7 -34.5078 8 -34.5078 9 -38.4815 10 -39.4487 11 -38.5351 12 -38.5351 13 -38.4963 14 -38.4963 15 -38.4963 16 -38.4963 17 -94.7429 18 -94.7429 19 -94.7429 20 -94.7429 21 -94.5697 22 -94.5697 23 -94.5697 24 -94.5697 25 -93.6738 26 -93.6738 27 -93.5730 28 -93.5730 29 -92.9752 30 -92.9752 31 -92.9752 32 -92.9752 33 -74.1846 34 -74.1846 35 -74.1846 36 -74.1846 37 -74.2673 38 -74.2673 39 -74.2673 40 -74.2673 41 -74.3220 42 -74.3220 43 -74.3220 44 -74.3220 45 -74.4913 46 -74.4913 47 -74.4913 48 -74.4913 49 -74.3682 50 -74.3682 51 -74.3682 52 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XC(G=0): -8.8138 alpha+bet : -8.1584 Fermi energy: 0.1157884326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7675 2.00000 2 -27.7674 2.00000 3 -27.5509 2.00000 4 -27.5509 2.00000 5 -27.2560 2.00000 6 -27.2559 2.00000 7 -27.2471 2.00000 8 -27.2469 2.00000 9 -23.2936 2.00000 10 -23.2823 2.00000 11 -23.2299 2.00000 12 -23.2260 2.00000 13 -23.0794 2.00000 14 -23.0707 2.00000 15 -23.0173 2.00000 16 -23.0099 2.00000 17 -20.1053 2.00000 18 -20.0920 2.00000 19 -19.5699 2.00000 20 -19.5545 2.00000 21 -19.5254 2.00000 22 -19.5200 2.00000 23 -19.4628 2.00000 24 -19.4623 2.00000 25 -19.3942 2.00000 26 -19.3907 2.00000 27 -19.3905 2.00000 28 -19.3573 2.00000 29 -19.3186 2.00000 30 -19.3084 2.00000 31 -19.3052 2.00000 32 -19.2862 2.00000 33 -19.2845 2.00000 34 -19.2680 2.00000 35 -19.2678 2.00000 36 -19.2379 2.00000 37 -19.1025 2.00000 38 -19.0583 2.00000 39 -19.0305 2.00000 40 -19.0198 2.00000 41 -19.0086 2.00000 42 -18.9890 2.00000 43 -18.9825 2.00000 44 -18.9696 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-.199E-12 0.629E-12 -.611E-12 -.977E-14 -.193E-13 -.533E-14 -.734E-11 -.106E-10 0.369E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19706 -0.00000 3.84711 -0.003531 -0.000000 0.005603 5.43820 -0.00000 5.31805 0.003531 0.000000 -0.005603 2.85934 -0.00000 8.49267 -0.001479 -0.000000 0.000330 15.77593 -0.00000 0.67248 0.001479 0.000000 -0.000330 22.55986 4.92076 7.71420 -0.010453 -0.006157 0.003937 15.58830 4.92076 1.29071 0.010453 -0.006157 -0.003937 5.83185 3.02136 1.37083 0.010453 0.006157 -0.003937 12.80341 3.02136 7.79432 -0.010453 0.006157 0.003937 9.31763 -0.00000 4.58258 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.43941 3.97106 4.62263 0.000000 0.000000 0.000000 14.19586 3.97106 4.54252 0.000000 0.000000 0.000000 19.29358 3.98027 2.16619 -0.013511 -0.001116 -0.012087 18.85458 3.98027 6.83872 0.013511 -0.001116 0.012087 9.09814 3.96185 6.91884 0.013511 0.001116 0.012087 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-0.004219 0.018235 8.29860 4.16531 0.66842 0.016508 0.004219 0.018235 10.33667 4.16531 8.49673 -0.016508 0.004219 -0.018235 20.59254 4.16368 3.75798 0.008552 0.010053 -0.000840 17.55562 4.16368 5.24693 -0.008552 0.010053 0.000840 7.79917 3.77843 5.32705 -0.008552 -0.010053 0.000840 10.83609 3.77843 3.83810 0.008552 -0.010053 -0.000840 20.39933 5.07866 5.99004 -0.008834 -0.020498 -0.000812 17.74883 5.07866 3.01488 0.008834 -0.020498 0.000812 7.99238 2.86345 3.09500 0.008834 0.020498 0.000812 10.64288 2.86345 6.07016 -0.008834 0.020498 -0.000812 20.52502 6.56990 4.05930 0.003113 -0.004111 -0.021436 17.62315 6.56990 4.94562 -0.003113 -0.004111 0.021436 7.86670 1.37221 5.02573 -0.003113 0.004111 0.021436 10.76857 1.37221 4.13942 0.003113 0.004111 -0.021436 20.03773 1.36410 8.80164 0.029626 0.016968 0.022087 18.11043 1.36410 0.20328 -0.029626 0.016968 -0.022087 8.35398 6.57802 0.28339 -0.029626 -0.016968 -0.022087 10.28129 6.57802 8.88176 0.029626 -0.016968 0.022087 20.91180 2.92015 1.34402 0.016050 -0.005235 0.028968 17.23637 2.92015 7.66090 -0.016050 -0.005235 -0.028968 7.47992 5.02197 7.74102 -0.016050 0.005235 -0.028968 11.15535 5.02197 1.42413 0.016050 0.005235 0.028968 22.45883 5.36439 4.76372 0.024775 -0.009799 -0.018075 15.68934 5.36439 4.24119 -0.024775 -0.009799 0.018075 5.93289 2.57773 4.32131 -0.024775 0.009799 0.018075 12.70238 2.57773 4.84384 0.024775 0.009799 -0.018075 3.39141 2.62860 0.12416 0.008186 -0.026801 -0.013313 15.24386 2.62860 9.04099 -0.008186 -0.026801 0.013313 25.00031 5.31352 8.96087 -0.008186 0.026801 0.013313 13.14785 5.31352 0.04405 0.008186 0.026801 -0.013313 0.82626 -0.00000 2.31741 -0.003334 -0.000000 0.005770 17.80900 -0.00000 6.84774 0.003334 0.000000 -0.005770 9.79180 -0.00000 6.56127 0.015131 -0.000000 0.009997 8.84347 -0.00000 2.60388 -0.015131 0.000000 -0.009997 3.47847 2.73639 6.01230 0.003153 0.000621 0.008651 15.15680 2.73639 3.15285 -0.003153 0.000621 -0.008651 24.91325 5.20573 3.07274 -0.003153 -0.000621 -0.008651 13.23492 5.20573 5.93218 0.003153 -0.000621 0.008651 19.99736 5.78468 1.41335 -0.000558 0.013836 -0.004910 18.15080 5.78468 7.59157 0.000558 0.013836 0.004910 8.39435 2.15744 7.67168 0.000558 -0.013836 0.004910 10.24091 2.15744 1.49347 -0.000558 -0.013836 -0.004910 19.33340 2.16662 6.02898 -0.008079 0.010575 -0.012196 18.81476 2.16662 2.97594 0.008079 0.010575 0.012196 9.05831 5.77550 3.05606 0.008079 -0.010575 0.012196 9.57695 5.77550 6.10909 -0.008079 -0.010575 -0.012196 3.55076 2.94983 3.11666 0.009082 0.010127 0.000603 15.08451 2.94983 6.04849 -0.009082 0.010127 -0.000603 24.84096 4.99229 5.96838 -0.009082 -0.010127 -0.000603 13.30720 4.99229 3.03654 0.009082 -0.010127 0.000603 12.00802 -0.00000 7.84715 0.010956 -0.000000 0.006108 6.62724 -0.00000 1.31801 -0.010956 0.000000 -0.006108 1.78836 -0.00000 2.06420 0.005552 0.000000 -0.006686 16.84690 -0.00000 7.10096 -0.005552 -0.000000 0.006686 0.91878 -0.00000 3.30481 -0.005445 -0.000000 0.006338 17.71649 -0.00000 5.86034 0.005445 0.000000 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-0.011981 -0.011284 -0.011199 10.41387 1.69759 2.35029 0.011981 -0.011284 0.011199 20.11188 1.74784 5.61049 0.002032 0.000300 -0.005257 18.03629 1.74784 3.39443 -0.002032 0.000300 0.005257 8.27984 6.19428 3.47455 -0.002032 -0.000300 0.005257 10.35543 6.19428 5.69061 0.002032 -0.000300 -0.005257 18.87854 1.46046 6.53843 -0.013629 -0.012477 -0.002533 19.26962 1.46046 2.46649 0.013629 -0.012477 0.002533 9.51317 6.48166 2.54661 0.013629 0.012477 0.002533 9.12209 6.48166 6.61855 -0.013629 0.012477 -0.002533 3.67997 1.97495 3.01362 -0.002801 -0.009948 -0.003586 14.95530 1.97495 6.15153 0.002801 -0.009948 0.003586 24.71174 5.96716 6.07142 0.002801 0.009948 0.003586 13.43642 5.96716 2.93350 -0.002801 0.009948 -0.003586 22.20350 3.12869 2.49549 -0.007665 0.013246 -0.004981 15.94467 3.12869 6.50943 0.007665 0.013246 0.004981 6.18822 4.81342 6.58955 0.007665 -0.013246 0.004981 12.44705 4.81342 2.57560 -0.007665 -0.013246 -0.004981 12.95363 -0.00000 7.54442 -0.001057 0.000000 -0.000739 5.68163 -0.00000 1.62073 0.001057 -0.000000 0.000739 12.00208 -0.00000 8.83054 -0.015027 -0.000000 0.006493 6.63318 -0.00000 0.33461 0.015027 0.000000 -0.006493 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9366481325 eV energy without entropy= -675.9366481325 energy(sigma->0) = -675.93664813 d Force = 0.1134395E-02[ 0.649E-03, 0.162E-02] d Energy = 0.1299365E-02-0.165E-03 d Force = 0.3978334E+01[ 0.398E+01, 0.398E+01] d Ewald = 0.5490030E+01-0.151E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001299 1 .order -0.001302 -0.001778 -0.000826 (g-gl).g = 0.492E-02 g.g = 0.528E-02 gl.gl = 0.630E-02 g(Force) = 0.503E-02 g(Stress)= 0.256E-03 ortho = 0.404E-03 gamma = 0.78075 trial = 0.31755 opt step = 0.59334 (harmonic = 0.59334) maximal distance =0.00509204 next E = -675.937009 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1676750E-03 (-0.1994294E-01) number of electron 559.9999907 magnetization augmentation part 35.0247682 magnetization free energy = -0.675936813776E+03 energy without entropy= -0.675936813776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2608562E-03 (-0.4912332E-03) number of electron 559.9999907 magnetization augmentation part 35.0296256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 1.0557 free energy = -0.675937074632E+03 energy without entropy= -0.675937074632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6235082E-04 (-0.1419289E-04) number of electron 559.9999907 magnetization augmentation part 35.0300909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 1.1093 1.8304 free energy = -0.675937012281E+03 energy without entropy= -0.675937012281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1300311E-04 (-0.6700569E-05) number of electron 559.9999907 magnetization augmentation part 35.0291479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 2.2975 1.0198 1.0198 free energy = -0.675936999278E+03 energy without entropy= -0.675936999278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1515204E-05 (-0.1139224E-05) number of electron 559.9999907 magnetization augmentation part 35.0291479 magnetization free energy = -0.675937000793E+03 energy without entropy= -0.675937000793E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0336 2 -35.0336 3 -34.8037 4 -34.8037 5 -34.5075 6 -34.5075 7 -34.5075 8 -34.5075 9 -38.4861 10 -39.4392 11 -38.5325 12 -38.5325 13 -38.4943 14 -38.4943 15 -38.4943 16 -38.4943 17 -94.7437 18 -94.7437 19 -94.7437 20 -94.7437 21 -94.5693 22 -94.5693 23 -94.5693 24 -94.5693 25 -93.6713 26 -93.6713 27 -93.5716 28 -93.5716 29 -92.9758 30 -92.9758 31 -92.9758 32 -92.9758 33 -74.1831 34 -74.1831 35 -74.1831 36 -74.1831 37 -74.2665 38 -74.2665 39 -74.2665 40 -74.2665 41 -74.3182 42 -74.3182 43 -74.3182 44 -74.3182 45 -74.4983 46 -74.4983 47 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-38.1328 129 -38.2124 130 -38.2124 E-fermi : 0.1158 XC(G=0): -8.8146 alpha+bet : -8.1595 Fermi energy: 0.1158118325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7680 2.00000 2 -27.7680 2.00000 3 -27.5503 2.00000 4 -27.5503 2.00000 5 -27.2558 2.00000 6 -27.2557 2.00000 7 -27.2468 2.00000 8 -27.2467 2.00000 9 -23.2913 2.00000 10 -23.2799 2.00000 11 -23.2277 2.00000 12 -23.2237 2.00000 13 -23.0744 2.00000 14 -23.0658 2.00000 15 -23.0126 2.00000 16 -23.0052 2.00000 17 -20.1021 2.00000 18 -20.0888 2.00000 19 -19.5681 2.00000 20 -19.5517 2.00000 21 -19.5244 2.00000 22 -19.5195 2.00000 23 -19.4588 2.00000 24 -19.4583 2.00000 25 -19.3907 2.00000 26 -19.3893 2.00000 27 -19.3869 2.00000 28 -19.3544 2.00000 29 -19.3165 2.00000 30 -19.3065 2.00000 31 -19.3042 2.00000 32 -19.2878 2.00000 33 -19.2868 2.00000 34 -19.2725 2.00000 35 -19.2643 2.00000 36 -19.2330 2.00000 37 -19.1018 2.00000 38 -19.0560 2.00000 39 -19.0285 2.00000 40 -19.0195 2.00000 41 -19.0041 2.00000 42 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-0.011477 0.012581 12.44822 4.81226 2.57433 -0.021413 -0.011477 -0.012581 12.95483 -0.00000 7.54337 -0.001138 0.000000 -0.001741 5.68186 -0.00000 1.61942 0.001138 -0.000000 0.001741 12.00310 -0.00000 8.82958 -0.014744 0.000000 -0.005821 6.63359 -0.00000 0.33322 0.014744 -0.000000 0.005821 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9370007931 eV energy without entropy= -675.9370007931 energy(sigma->0) = -675.93700079 d Force = 0.1961616E-03[-0.171E-03, 0.563E-03] d Energy = 0.3526606E-03-0.156E-03 d Force = 0.3451105E+01[ 0.345E+01, 0.345E+01] d Ewald = 0.4764387E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1011748E-02 (-0.1843284E-01) number of electron 559.9999909 magnetization augmentation part 35.0231320 magnetization free energy = -0.675938011026E+03 energy without entropy= -0.675938011026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1695007E-03 (-0.4101273E-03) number of electron 559.9999909 magnetization augmentation part 35.0274130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 0.9756 free energy = -0.675938180526E+03 energy without entropy= -0.675938180526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5968053E-04 (-0.1284107E-04) number of electron 559.9999909 magnetization augmentation part 35.0281939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 1.0756 1.7671 free energy = -0.675938120846E+03 energy without entropy= -0.675938120846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1549436E-04 (-0.6437922E-05) number of electron 559.9999909 magnetization augmentation part 35.0274261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.2699 0.9706 0.9706 free energy = -0.675938105351E+03 energy without entropy= -0.675938105351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1756722E-05 (-0.1014095E-05) number of electron 559.9999909 magnetization augmentation part 35.0274261 magnetization free energy = -0.675938107108E+03 energy without entropy= -0.675938107108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0322 2 -35.0322 3 -34.8018 4 -34.8018 5 -34.5062 6 -34.5062 7 -34.5062 8 -34.5062 9 -38.4857 10 -39.4397 11 -38.5285 12 -38.5285 13 -38.4951 14 -38.4951 15 -38.4951 16 -38.4951 17 -94.7438 18 -94.7438 19 -94.7438 20 -94.7438 21 -94.5701 22 -94.5700 23 -94.5701 24 -94.5700 25 -93.6698 26 -93.6698 27 -93.5709 28 -93.5709 29 -92.9745 30 -92.9745 31 -92.9745 32 -92.9745 33 -74.1870 34 -74.1870 35 -74.1870 36 -74.1870 37 -74.2658 38 -74.2658 39 -74.2658 40 -74.2658 41 -74.3201 42 -74.3201 43 -74.3201 44 -74.3201 45 -74.4975 46 -74.4975 47 -74.4975 48 -74.4975 49 -74.3618 50 -74.3618 51 -74.3618 52 -74.3618 53 -74.2831 54 -74.2831 55 -74.2831 56 -74.2831 57 -74.4075 58 -74.4075 59 -74.4075 60 -74.4075 61 -73.9609 62 -73.9609 63 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6.63445 -0.00000 0.33188 0.012654 -0.000000 0.006483 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9381071081 eV energy without entropy= -675.9381071081 energy(sigma->0) = -675.93810711 d Force = 0.9312921E-03[ 0.824E-03, 0.104E-02] d Energy = 0.1106315E-02-0.175E-03 d Force = 0.3115028E+01[ 0.312E+01, 0.311E+01] d Ewald = 0.4454804E+01-0.134E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001106 1 .order -0.001108 -0.001254 -0.000962 (g-gl).g = 0.675E-02 g.g = 0.618E-02 gl.gl = 0.528E-02 g(Force) = 0.591E-02 g(Stress)= 0.272E-03 ortho =-0.294E-05 gamma = 1.27885 trial = 0.20290 opt step = 0.81158 (harmonic = 0.87262) maximal distance =0.00944438 next E = -675.939697 (d E = -0.00270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7374180E-03 (-0.1658033E+00) number of electron 559.9999915 magnetization augmentation part 35.0091369 magnetization free energy = -0.675938842769E+03 energy without entropy= -0.675938842769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1512172E-02 (-0.3691520E-02) number of electron 559.9999915 magnetization augmentation part 35.0223316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.675940354941E+03 energy without entropy= -0.675940354941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5390056E-03 (-0.1167829E-03) number of electron 559.9999915 magnetization augmentation part 35.0247309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0763 1.7662 free energy = -0.675939815936E+03 energy without entropy= -0.675939815936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1515106E-03 (-0.5831875E-04) number of electron 559.9999915 magnetization augmentation part 35.0224501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 2.2703 0.9691 0.9691 free energy = -0.675939664425E+03 energy without entropy= -0.675939664425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.7321098E-05 (-0.1075465E-04) number of electron 559.9999915 magnetization augmentation part 35.0218272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.3711 1.0284 1.0284 0.9035 free energy = -0.675939671746E+03 energy without entropy= -0.675939671746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.9839277E-06 (-0.1659396E-05) number of electron 559.9999915 magnetization augmentation part 35.0218272 magnetization free energy = -0.675939672730E+03 energy without entropy= -0.675939672730E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0269 2 -35.0269 3 -34.7965 4 -34.7965 5 -34.5016 6 -34.5016 7 -34.5016 8 -34.5016 9 -38.4826 10 -39.4441 11 -38.5158 12 -38.5158 13 -38.4979 14 -38.4979 15 -38.4979 16 -38.4979 17 -94.7438 18 -94.7438 19 -94.7438 20 -94.7438 21 -94.5734 22 -94.5734 23 -94.5734 24 -94.5734 25 -93.6653 26 -93.6653 27 -93.5697 28 -93.5697 29 -92.9699 30 -92.9699 31 -92.9699 32 -92.9699 33 -74.1993 34 -74.1993 35 -74.1993 36 -74.1993 37 -74.2633 38 -74.2634 39 -74.2633 40 -74.2634 41 -74.3251 42 -74.3251 43 -74.3251 44 -74.3251 45 -74.4948 46 -74.4948 47 -74.4948 48 -74.4948 49 -74.3636 50 -74.3636 51 -74.3636 52 -74.3636 53 -74.2864 54 -74.2864 55 -74.2864 56 -74.2864 57 -74.4041 58 -74.4041 59 -74.4041 60 -74.4041 61 -73.9527 62 -73.9527 63 -73.9527 64 -73.9527 65 -75.4081 66 -75.4081 67 -74.3781 68 -74.3781 69 -74.8689 70 -74.8689 71 -74.8689 72 -74.8689 73 -74.5015 74 -74.5015 75 -74.5015 76 -74.5015 77 -74.6434 78 -74.6434 79 -74.6434 80 -74.6434 81 -74.6486 82 -74.6486 83 -74.6486 84 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9396727300 eV energy without entropy= -675.9396727300 energy(sigma->0) = -675.93967273 d Force = 0.1529534E-02[ 0.586E-03, 0.247E-02] d Energy = 0.1565622E-02-0.361E-04 d Force = 0.9344060E+01[ 0.934E+01, 0.934E+01] d Ewald = 0.1336353E+02-0.402E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8223811E-03 (-0.3955052E-01) number of electron 559.9999918 magnetization augmentation part 35.0182058 magnetization free energy = -0.675940494127E+03 energy without entropy= -0.675940494127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5811558E-03 (-0.9526120E-03) number of electron 559.9999918 magnetization augmentation part 35.0259360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 1.1356 free energy = -0.675941075283E+03 energy without entropy= -0.675941075283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1003059E-03 (-0.3490340E-04) number of electron 559.9999918 magnetization augmentation part 35.0294369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 1.0860 1.9316 free energy = -0.675940974977E+03 energy without entropy= -0.675940974977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1478218E-04 (-0.1137266E-04) number of electron 559.9999918 magnetization augmentation part 35.0277866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.4007 1.0500 1.0500 free energy = -0.675940960195E+03 energy without entropy= -0.675940960195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2494533E-05 (-0.1590874E-05) number of electron 559.9999918 magnetization augmentation part 35.0277866 magnetization free energy = -0.675940962689E+03 energy without entropy= -0.675940962689E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0242 2 -35.0242 3 -34.7954 4 -34.7954 5 -34.5013 6 -34.5014 7 -34.5013 8 -34.5014 9 -38.4749 10 -39.4484 11 -38.5157 12 -38.5157 13 -38.4970 14 -38.4970 15 -38.4970 16 -38.4970 17 -94.7398 18 -94.7398 19 -94.7398 20 -94.7398 21 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14.96494 1.97447 6.14271 0.016072 0.013875 0.009368 24.72935 5.96128 6.05908 0.016072 -0.013875 0.009368 13.44651 5.96128 2.92321 -0.016072 -0.013875 -0.009368 22.21973 3.13057 2.48318 0.019553 -0.007162 0.005747 15.95612 3.13057 6.49911 -0.019553 -0.007162 -0.005747 6.19172 4.80518 6.58274 -0.019553 0.007162 -0.005747 12.45532 4.80518 2.56681 0.019553 0.007162 0.005747 12.96295 -0.00000 7.53689 0.007751 -0.000000 0.003468 5.68409 -0.00000 1.61267 -0.007751 0.000000 -0.003468 12.00935 -0.00000 8.82298 -0.002575 -0.000000 0.003569 6.63769 -0.00000 0.32657 0.002575 0.000000 -0.003569 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9409626894 eV energy without entropy= -675.9409626894 energy(sigma->0) = -675.94096269 d Force = 0.1366071E-02[ 0.614E-03, 0.212E-02] d Energy = 0.1289959E-02 0.761E-04 d Force =-0.9123314E+00[-0.916E+00,-0.908E+00] d Ewald = 0.1539423E+01-0.245E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001290 1 .order -0.001285 -0.002069 -0.000500 (g-gl).g = 0.485E-02 g.g = 0.603E-02 gl.gl = 0.618E-02 g(Force) = 0.577E-02 g(Stress)= 0.264E-03 ortho = 0.435E-03 gamma = 0.78406 trial = 0.32463 opt step = 0.42795 (harmonic = 0.42795) maximal distance =0.00424701 next E = -675.941037 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3300257E-04 (-0.4017993E-02) number of electron 559.9999919 magnetization augmentation part 35.0263545 magnetization free energy = -0.675940993197E+03 energy without entropy= -0.675940993197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6201270E-04 (-0.9787607E-04) number of electron 559.9999919 magnetization augmentation part 35.0286373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 free energy = -0.675941055210E+03 energy without entropy= -0.675941055210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1005665E-04 (-0.3221821E-05) number of electron 559.9999919 magnetization augmentation part 35.0297155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 1.0735 1.9652 free energy = -0.675941045153E+03 energy without entropy= -0.675941045153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1144093E-05 (-0.1017014E-05) number of electron 559.9999919 magnetization augmentation part 35.0297155 magnetization free energy = -0.675941044009E+03 energy without entropy= -0.675941044009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0232 2 -35.0232 3 -34.7950 4 -34.7950 5 -34.5012 6 -34.5012 7 -34.5012 8 -34.5012 9 -38.4719 10 -39.4499 11 -38.5160 12 -38.5160 13 -38.4965 14 -38.4965 15 -38.4965 16 -38.4965 17 -94.7383 18 -94.7383 19 -94.7383 20 -94.7383 21 -94.5692 22 -94.5692 23 -94.5692 24 -94.5692 25 -93.6671 26 -93.6671 27 -93.5679 28 -93.5679 29 -92.9664 30 -92.9664 31 -92.9664 32 -92.9664 33 -74.1888 34 -74.1888 35 -74.1888 36 -74.1888 37 -74.2577 38 -74.2577 39 -74.2577 40 -74.2577 41 -74.3230 42 -74.3230 43 -74.3230 44 -74.3230 45 -74.4800 46 -74.4800 47 -74.4800 48 -74.4800 49 -74.3639 50 -74.3639 51 -74.3639 52 -74.3639 53 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0.160E-13 0.355E-14 -.115E-10 -.472E-11 0.111E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20902 -0.00000 3.83931 -0.003141 -0.000000 0.005230 5.43850 -0.00000 5.30939 0.003141 0.000000 -0.005230 2.85437 -0.00000 8.48115 0.002905 0.000000 -0.002138 15.79316 -0.00000 0.66755 -0.002905 -0.000000 0.002138 22.57433 4.91543 7.69925 -0.000696 -0.004717 0.000026 15.60267 4.91543 1.28190 0.000696 -0.004717 -0.000026 5.83793 3.01985 1.36567 0.000696 0.004717 -0.000026 12.80960 3.01985 7.78302 -0.000696 0.004717 0.000026 9.32376 -0.00000 4.57435 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.44140 3.96764 4.61623 0.000000 0.000000 0.000000 14.20613 3.96764 4.53246 0.000000 0.000000 0.000000 19.30810 3.98144 2.15463 0.002684 -0.016963 0.016734 18.86890 3.98144 6.82651 -0.002684 -0.016963 -0.016734 9.10417 3.95384 6.91029 -0.002684 0.016963 -0.016734 9.54336 3.95384 2.23841 0.002684 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0.000000 -0.003602 12.00963 -0.00000 8.82254 -0.001426 -0.000000 0.007269 6.63789 -0.00000 0.32616 0.001426 0.000000 -0.007269 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9410440094 eV energy without entropy= -675.9410440094 energy(sigma->0) = -675.94104401 d Force = 0.1206012E-03[ 0.457E-04, 0.195E-03] d Energy = 0.8132000E-04 0.393E-04 d Force =-0.2920126E+00[-0.292E+00,-0.292E+00] d Ewald = 0.4885245E+00-0.781E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4411602E-03 (-0.1317682E-01) number of electron 559.9999919 magnetization augmentation part 35.0296150 magnetization free energy = -0.675941486314E+03 energy without entropy= -0.675941486314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2431942E-03 (-0.3022523E-03) number of electron 559.9999919 magnetization augmentation part 35.0304541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 1.0618 free energy = -0.675941729508E+03 energy without entropy= -0.675941729508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2723445E-04 (-0.6983281E-05) number of electron 559.9999919 magnetization augmentation part 35.0313783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 1.0756 2.0077 free energy = -0.675941702273E+03 energy without entropy= -0.675941702273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4575661E-05 (-0.4588847E-05) number of electron 559.9999919 magnetization augmentation part 35.0313783 magnetization free energy = -0.675941697698E+03 energy without entropy= -0.675941697698E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0229 2 -35.0229 3 -34.7935 4 -34.7935 5 -34.5009 6 -34.5009 7 -34.5009 8 -34.5009 9 -38.4774 10 -39.4482 11 -38.5142 12 -38.5142 13 -38.4984 14 -38.4984 15 -38.4984 16 -38.4984 17 -94.7374 18 -94.7374 19 -94.7374 20 -94.7374 21 -94.5672 22 -94.5672 23 -94.5672 24 -94.5672 25 -93.6662 26 -93.6662 27 -93.5689 28 -93.5689 29 -92.9654 30 -92.9654 31 -92.9654 32 -92.9654 33 -74.1918 34 -74.1918 35 -74.1918 36 -74.1918 37 -74.2565 38 -74.2565 39 -74.2565 40 -74.2565 41 -74.3218 42 -74.3218 43 -74.3218 44 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----------------------------------------------------------------------------------------------- -.432E-11 0.437E-10 -.134E-09 0.446E-12 -.201E-12 0.483E-12 0.293E-13 0.187E-13 0.000E+00 0.188E-10 0.182E-10 0.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21021 -0.00000 3.83953 -0.001565 -0.000000 0.005077 5.43882 -0.00000 5.30893 0.001565 0.000000 -0.005077 2.85435 -0.00000 8.48052 0.003152 0.000000 -0.001505 15.79468 -0.00000 0.66794 -0.003152 -0.000000 0.001505 22.57592 4.91489 7.69930 0.000737 -0.003992 -0.000794 15.60402 4.91489 1.28190 -0.000737 -0.003992 0.000794 5.83857 3.01987 1.36553 -0.000737 0.003992 0.000794 12.81046 3.01987 7.78293 0.000737 0.003992 -0.000794 9.32452 -0.00000 4.57423 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.44179 3.96738 4.61605 -0.000000 0.000000 0.000000 14.20724 3.96738 4.53241 -0.000000 0.000000 0.000000 19.30948 3.98122 2.15495 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-0.001622 20.20600 6.24090 2.25899 0.013609 -0.004010 -0.010769 17.97395 6.24090 6.72220 -0.013609 -0.004010 0.010769 8.20849 1.69386 6.80584 -0.013609 0.004010 0.010769 10.44054 1.69386 2.34263 0.013609 0.004010 -0.010769 20.12624 1.74691 5.59660 -0.010746 0.001640 0.002952 18.05370 1.74691 3.38460 0.010746 0.001640 -0.002952 8.28825 6.18785 3.46823 0.010746 -0.001640 -0.002952 10.36079 6.18785 5.68023 -0.010746 -0.001640 0.002952 18.88687 1.45928 6.51812 -0.005669 -0.007116 -0.009955 19.29307 1.45928 2.46308 0.005669 -0.007116 0.009955 9.52762 6.47549 2.54671 0.005669 0.007116 0.009955 9.12141 6.47549 6.60175 -0.005669 0.007116 -0.009955 3.68209 1.97468 3.00579 -0.012194 0.013273 -0.007566 14.96694 1.97468 6.14267 0.012194 0.013273 0.007566 24.73240 5.96008 6.05904 0.012194 -0.013273 0.007566 13.44755 5.96008 2.92216 -0.012194 -0.013273 -0.007566 22.22240 3.13074 2.48268 0.020256 -0.003655 0.006569 15.95755 3.13074 6.49852 -0.020256 -0.003655 -0.006569 6.19209 4.80402 6.58215 -0.020256 0.003655 -0.006569 12.45694 4.80402 2.56631 0.020256 0.003655 0.006569 12.96476 -0.00000 7.53682 0.010416 -0.000000 0.003987 5.68427 -0.00000 1.61165 -0.010416 0.000000 -0.003987 12.01064 -0.00000 8.82283 0.000194 -0.000000 0.002672 6.63839 -0.00000 0.32563 -0.000194 0.000000 -0.002672 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9416976978 eV energy without entropy= -675.9416976978 energy(sigma->0) = -675.94169770 d Force = 0.6593081E-03[ 0.447E-03, 0.872E-03] d Energy = 0.6536884E-03 0.562E-05 d Force =-0.1214411E+01[-0.121E+01,-0.121E+01] d Ewald =-0.6750484E+00-0.539E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000654 1 .order -0.000628 -0.000855 -0.000401 (g-gl).g = 0.293E-02 g.g = 0.246E-02 gl.gl = 0.603E-02 g(Force) = 0.231E-02 g(Stress)= 0.151E-03 ortho = 0.294E-04 gamma = 0.48546 trial = 0.34530 opt step = 0.65028 (harmonic = 0.65028) maximal distance =0.00354821 next E = -675.941849 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5281796E-04 (-0.1031587E-01) number of electron 559.9999920 magnetization augmentation part 35.0315371 magnetization free energy = -0.675941755091E+03 energy without entropy= -0.675941755091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1938776E-03 (-0.2397046E-03) number of electron 559.9999920 magnetization augmentation part 35.0323339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 1.0613 free energy = -0.675941948969E+03 energy without entropy= -0.675941948969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2200103E-04 (-0.5466292E-05) number of electron 559.9999920 magnetization augmentation part 35.0331807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 1.0712 2.0042 free energy = -0.675941926968E+03 energy without entropy= -0.675941926968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3941379E-05 (-0.3707874E-05) number of electron 559.9999920 magnetization augmentation part 35.0331807 magnetization free energy = -0.675941923027E+03 energy without entropy= -0.675941923027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0228 2 -35.0228 3 -34.7915 4 -34.7915 5 -34.5004 6 -34.5004 7 -34.5004 8 -34.5004 9 -38.4836 10 -39.4460 11 -38.5123 12 -38.5123 13 -38.5005 14 -38.5005 15 -38.5005 16 -38.5005 17 -94.7372 18 -94.7373 19 -94.7372 20 -94.7373 21 -94.5656 22 -94.5656 23 -94.5656 24 -94.5656 25 -93.6651 26 -93.6651 27 -93.5695 28 -93.5695 29 -92.9645 30 -92.9645 31 -92.9645 32 -92.9645 33 -74.1946 34 -74.1946 35 -74.1946 36 -74.1946 37 -74.2557 38 -74.2557 39 -74.2557 40 -74.2557 41 -74.3204 42 -74.3204 43 -74.3204 44 -74.3204 45 -74.4913 46 -74.4913 47 -74.4913 48 -74.4913 49 -74.3565 50 -74.3565 51 -74.3565 52 -74.3565 53 -74.2845 54 -74.2845 55 -74.2845 56 -74.2845 57 -74.4042 58 -74.4042 59 -74.4042 60 -74.4042 61 -73.9508 62 -73.9508 63 -73.9508 64 -73.9508 65 -75.3996 66 -75.3996 67 -74.3710 68 -74.3710 69 -74.8684 70 -74.8684 71 -74.8684 72 -74.8684 73 -74.4977 74 -74.4977 75 -74.4977 76 -74.4977 77 -74.6413 78 -74.6413 79 -74.6413 80 -74.6413 81 -74.6453 82 -74.6453 83 -74.6453 84 -74.6453 85 -74.6720 86 -74.6720 87 -38.6031 88 -38.6031 89 -38.8189 90 -38.8189 91 -37.3970 92 -37.3970 93 -38.4191 94 -38.4191 95 -37.8946 96 -37.8946 97 -37.8946 98 -37.8946 99 -38.4673 100 -38.4674 101 -38.4673 102 -38.4674 103 -37.8722 104 -37.8722 105 -37.8722 106 -37.8722 107 -38.0628 108 -38.0628 109 -38.0628 110 -38.0628 111 -38.3141 112 -38.3141 113 -38.3141 114 -38.3141 115 -38.2133 116 -38.2133 117 -38.2133 118 -38.2133 119 -38.1657 120 -38.1657 121 -38.1657 122 -38.1657 123 -37.7963 124 -37.7964 125 -37.7963 126 -37.7964 127 -38.1355 128 -38.1355 129 -38.2072 130 -38.2072 E-fermi : 0.1252 XC(G=0): -8.8196 alpha+bet : -8.1675 Fermi energy: 0.1252251770 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7576 2.00000 2 -27.7576 2.00000 3 -27.5384 2.00000 4 -27.5384 2.00000 5 -27.2490 2.00000 6 -27.2489 2.00000 7 -27.2400 2.00000 8 -27.2398 2.00000 9 -23.2924 2.00000 10 -23.2810 2.00000 11 -23.2299 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6.18742 5.68015 -0.009808 -0.003736 0.002170 18.88773 1.45924 6.51718 -0.013245 -0.014263 -0.002315 19.29482 1.45924 2.46406 0.013245 -0.014263 0.002315 9.52872 6.47507 2.54756 0.013245 0.014263 0.002315 9.12164 6.47507 6.60069 -0.013245 0.014263 -0.002315 3.68206 1.97492 3.00526 -0.008621 0.009188 -0.006580 14.96830 1.97492 6.14300 0.008621 0.009188 0.006580 24.73440 5.95939 6.05949 0.008621 -0.009188 0.006580 13.44815 5.95939 2.92175 -0.008621 -0.009188 -0.006580 22.22416 3.13083 2.48277 0.017672 -0.000083 0.005404 15.95838 3.13083 6.49847 -0.017672 -0.000083 -0.005404 6.19229 4.80348 6.58198 -0.017672 0.000083 -0.005404 12.45807 4.80348 2.56628 0.017672 0.000083 0.005404 12.96599 -0.00000 7.53709 0.010571 -0.000000 0.004219 5.68437 -0.00000 1.61117 -0.010571 0.000000 -0.004219 12.01153 -0.00000 8.82309 0.001673 0.000000 -0.001280 6.63883 -0.00000 0.32516 -0.001673 -0.000000 0.001280 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9419230266 eV energy without entropy= -675.9419230266 energy(sigma->0) = -675.94192303 d Force = 0.2457162E-03[ 0.967E-04, 0.395E-03] d Energy = 0.2253288E-03 0.204E-04 d Force =-0.1073209E+01[-0.107E+01,-0.107E+01] d Ewald =-0.5969759E+00-0.476E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5884196E-03 (-0.1197335E-01) number of electron 559.9999921 magnetization augmentation part 35.0346369 magnetization free energy = -0.675942515388E+03 energy without entropy= -0.675942515388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1746836E-03 (-0.2594406E-03) number of electron 559.9999921 magnetization augmentation part 35.0308515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0730 1.0730 free energy = -0.675942690071E+03 energy without entropy= -0.675942690071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2108821E-04 (-0.7242262E-05) number of electron 559.9999921 magnetization augmentation part 35.0294180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 1.0247 1.9934 free energy = -0.675942668983E+03 energy without entropy= -0.675942668983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3184134E-05 (-0.3123846E-05) number of electron 559.9999921 magnetization augmentation part 35.0294180 magnetization free energy = -0.675942665799E+03 energy without entropy= -0.675942665799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0226 2 -35.0226 3 -34.7920 4 -34.7920 5 -34.5010 6 -34.5010 7 -34.5010 8 -34.5010 9 -38.4840 10 -39.4493 11 -38.5135 12 -38.5135 13 -38.5028 14 -38.5028 15 -38.5028 16 -38.5028 17 -94.7386 18 -94.7386 19 -94.7386 20 -94.7386 21 -94.5680 22 -94.5680 23 -94.5680 24 -94.5680 25 -93.6650 26 -93.6650 27 -93.5710 28 -93.5710 29 -92.9640 30 -92.9639 31 -92.9640 32 -92.9639 33 -74.1950 34 -74.1950 35 -74.1950 36 -74.1950 37 -74.2568 38 -74.2568 39 -74.2568 40 -74.2568 41 -74.3218 42 -74.3218 43 -74.3218 44 -74.3218 45 -74.4906 46 -74.4906 47 -74.4906 48 -74.4906 49 -74.3601 50 -74.3601 51 -74.3601 52 -74.3601 53 -74.2852 54 -74.2852 55 -74.2852 56 -74.2852 57 -74.4053 58 -74.4053 59 -74.4053 60 -74.4053 61 -73.9520 62 -73.9520 63 -73.9520 64 -73.9520 65 -75.4032 66 -75.4032 67 -74.3694 68 -74.3694 69 -74.8692 70 -74.8692 71 -74.8692 72 -74.8692 73 -74.4972 74 -74.4972 75 -74.4972 76 -74.4972 77 -74.6445 78 -74.6445 79 -74.6445 80 -74.6445 81 -74.6476 82 -74.6476 83 -74.6476 84 -74.6476 85 -74.6719 86 -74.6719 87 -38.6084 88 -38.6084 89 -38.8247 90 -38.8247 91 -37.3940 92 -37.3940 93 -38.4188 94 -38.4188 95 -37.8931 96 -37.8931 97 -37.8931 98 -37.8931 99 -38.4645 100 -38.4646 101 -38.4645 102 -38.4646 103 -37.8711 104 -37.8711 105 -37.8711 106 -37.8711 107 -38.0635 108 -38.0635 109 -38.0635 110 -38.0635 111 -38.3171 112 -38.3172 113 -38.3171 114 -38.3172 115 -38.2132 116 -38.2132 117 -38.2132 118 -38.2132 119 -38.1687 120 -38.1687 121 -38.1687 122 -38.1687 123 -37.7997 124 -37.7998 125 -37.7997 126 -37.7998 127 -38.1327 128 -38.1327 129 -38.2054 130 -38.2054 E-fermi : 0.1242 XC(G=0): -8.8191 alpha+bet : -8.1663 Fermi energy: 0.1241933425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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5.26278 4.35035 -0.009805 -0.018653 -0.005348 7.41824 2.67174 4.43340 -0.009805 0.018653 -0.005348 11.23412 2.67174 4.71602 0.009805 0.018653 0.005348 16.72548 2.68048 9.02121 -0.006184 -0.017720 -0.002589 21.46070 2.68048 -0.03791 0.006184 -0.017720 0.002589 11.69379 5.25404 0.04515 0.006184 0.017720 0.002589 6.95857 5.25404 9.10427 -0.006184 0.017720 -0.002589 3.89079 -0.00000 2.40592 0.005433 0.000000 -0.000975 14.76157 -0.00000 6.74350 -0.005433 -0.000000 0.000975 1.99293 -0.00000 5.35521 -0.004158 -0.000000 0.009382 16.65942 -0.00000 3.79421 0.004158 0.000000 -0.009382 23.01044 6.19927 1.10629 -0.002786 -0.000213 0.003443 15.17575 6.19927 7.87702 0.002786 -0.000213 -0.003443 5.40884 1.73524 7.96008 0.002786 0.000213 -0.003443 13.24352 1.73524 1.18934 -0.002786 0.000213 0.003443 20.11027 3.77588 8.40257 -0.013250 0.014982 -0.007344 18.07592 3.77588 0.58074 0.013250 0.014982 0.007344 8.30900 4.15864 0.66379 0.013250 -0.014982 0.007344 10.34336 4.15864 8.48563 -0.013250 -0.014982 -0.007344 20.61674 4.15932 3.74492 -0.001982 -0.008494 -0.009313 17.56945 4.15932 5.23839 0.001982 -0.008494 0.009313 7.80253 3.77520 5.32145 0.001982 0.008494 0.009313 10.84983 3.77520 3.82797 -0.001982 0.008494 -0.009313 20.42150 5.07454 5.97589 -0.003372 -0.005609 0.000319 17.76469 5.07454 3.00742 0.003372 -0.005609 -0.000319 7.99778 2.85997 3.09047 0.003372 0.005609 -0.000319 10.65458 2.85997 6.05895 -0.003372 0.005609 0.000319 20.54963 6.56380 4.04238 -0.014062 0.025035 -0.001849 17.63655 6.56380 4.94093 0.014062 0.025035 0.001849 7.86964 1.37071 5.02399 0.014062 -0.025035 0.001849 10.78272 1.37071 4.12543 -0.014062 -0.025035 -0.001849 20.05673 1.36397 8.78933 -0.010931 -0.014957 0.005580 18.12946 1.36397 0.19398 0.010931 -0.014957 -0.005580 8.36255 6.57054 0.27703 0.010931 0.014957 -0.005580 10.28981 6.57054 8.87239 -0.010931 0.014957 0.005580 20.93857 2.91975 1.34030 -0.005402 0.014430 0.014263 17.24762 2.91975 7.64301 0.005402 0.014430 -0.014263 7.48070 5.01476 7.72606 0.005402 -0.014430 -0.014263 11.17166 5.01476 1.42336 -0.005402 -0.014430 0.014263 22.48327 5.35850 4.75034 -0.001300 0.009832 -0.003215 15.70292 5.35850 4.23297 0.001300 0.009832 0.003215 5.93600 2.57601 4.31602 0.001300 -0.009832 0.003215 12.71635 2.57601 4.83340 -0.001300 -0.009832 -0.003215 3.39349 2.62465 0.11977 0.017152 0.007169 -0.002933 15.25887 2.62465 9.02965 -0.017152 0.007169 0.002933 25.02579 5.30987 8.94659 -0.017152 -0.007169 0.002933 13.16040 5.30987 0.03672 0.017152 -0.007169 -0.002933 0.82849 -0.00000 2.32254 0.001893 -0.000000 0.010062 17.82387 -0.00000 6.82688 -0.001893 0.000000 -0.010062 9.80982 -0.00000 6.54857 0.003459 -0.000000 0.002711 8.84254 -0.00000 2.60085 -0.003459 0.000000 -0.002711 3.47480 2.73355 6.00107 -0.005457 -0.000370 -0.006715 15.17756 2.73355 3.14835 0.005457 -0.000370 0.006715 24.94448 5.20096 3.06530 0.005457 0.000370 0.006715 13.24171 5.20096 5.91801 -0.005457 0.000370 -0.006715 20.02328 5.78701 1.40232 0.000243 -0.006451 -0.000079 18.16290 5.78701 7.58099 -0.000243 -0.006451 0.000079 8.39599 2.14750 7.66405 -0.000243 0.006451 0.000079 10.25637 2.14750 1.48537 0.000243 0.006451 -0.000079 19.34956 2.16693 6.01473 -0.003349 0.004121 -0.001648 18.83663 2.16693 2.96858 0.003349 0.004121 0.001648 9.06971 5.76758 3.05164 0.003349 -0.004121 0.001648 9.58264 5.76758 6.09778 -0.003349 -0.004121 -0.001648 3.55525 2.95095 3.10761 0.007006 0.000862 0.002386 15.09711 2.95095 6.04181 -0.007006 0.000862 -0.002386 24.86402 4.98357 5.95875 -0.007006 -0.000862 -0.002386 13.32216 4.98357 3.02456 0.007006 -0.000862 0.002386 12.02228 -0.00000 7.84081 -0.000947 -0.000000 0.005705 6.63008 -0.00000 1.30861 0.000947 0.000000 -0.005705 1.79014 -0.00000 2.06628 -0.009925 0.000000 -0.000444 16.86222 -0.00000 7.08314 0.009925 -0.000000 0.000444 0.92400 -0.00000 3.31060 0.000216 0.000000 -0.010085 17.72836 -0.00000 5.83883 -0.000216 -0.000000 0.010085 10.72259 -0.00000 6.96618 -0.003823 0.000000 -0.000049 7.92977 -0.00000 2.18324 0.003823 -0.000000 0.000049 9.21392 -0.00000 7.31770 0.005207 0.000000 -0.007669 9.43844 -0.00000 1.83173 -0.005207 -0.000000 0.007669 4.09954 2.38241 6.71048 -0.004153 -0.007315 -0.000508 14.55282 2.38241 2.43895 0.004153 -0.007315 0.000508 24.31973 5.55211 2.35589 0.004153 0.007315 0.000508 13.86646 5.55211 6.62742 -0.004153 0.007315 -0.000508 2.93218 1.96709 5.69968 0.007178 0.008861 -0.002674 15.72018 1.96709 3.44974 -0.007178 0.008861 0.002674 25.48709 5.96743 3.36668 -0.007178 -0.008861 0.002674 12.69909 5.96743 5.61663 0.007178 -0.008861 -0.002674 20.91329 5.73463 0.97709 -0.004104 -0.000970 0.001894 17.27290 5.73463 8.00622 0.004104 -0.000970 -0.001894 7.50598 2.19989 8.08927 0.004104 0.000970 -0.001894 11.14638 2.19989 1.06015 -0.004104 0.000970 0.001894 20.21264 6.24099 2.25963 0.014402 -0.000738 -0.004511 17.97355 6.24099 6.72367 -0.014402 -0.000738 0.004511 8.20663 1.69352 6.80673 -0.014402 0.000738 0.004511 10.44573 1.69352 2.34269 0.014402 0.000738 -0.004511 20.12857 1.74706 5.59786 -0.005473 0.005429 -0.000701 18.05761 1.74706 3.38545 0.005473 0.005429 0.000701 8.29070 6.18746 3.46850 0.005473 -0.005429 0.000701 10.36166 6.18746 5.68092 -0.005473 -0.005429 -0.000701 18.88901 1.45914 6.51740 -0.012137 -0.004858 -0.005205 19.29717 1.45914 2.46591 0.012137 -0.004858 0.005205 9.53026 6.47537 2.54896 0.012137 0.004858 0.005205 9.12210 6.47537 6.60046 -0.012137 0.004858 -0.005205 3.68209 1.97544 3.00502 -0.003997 0.002824 -0.005154 14.97027 1.97544 6.14440 0.003997 0.002824 0.005154 24.73718 5.95907 6.06135 0.003997 -0.002824 0.005154 13.44900 5.95907 2.92196 -0.003997 -0.002824 -0.005154 22.22666 3.13117 2.48390 0.009854 0.005514 0.001642 15.95952 3.13117 6.49941 -0.009854 0.005514 -0.001642 6.19261 4.80335 6.58246 -0.009854 -0.005514 -0.001642 12.45975 4.80335 2.56696 0.009854 -0.005514 0.001642 12.96786 -0.00000 7.53845 0.002663 -0.000000 0.006070 5.68450 -0.00000 1.61097 -0.002663 0.000000 -0.006070 12.01297 -0.00000 8.82444 0.002175 0.000000 -0.006253 6.63939 -0.00000 0.32498 -0.002175 -0.000000 0.006253 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9426657989 eV energy without entropy= -675.9426657989 energy(sigma->0) = -675.94266580 d Force = 0.6179182E-03[ 0.490E-03, 0.745E-03] d Energy = 0.7427723E-03-0.125E-03 d Force = 0.1289316E+01[ 0.129E+01, 0.129E+01] d Ewald = 0.3808662E+00 0.908E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000743 1 .order -0.000693 -0.000841 -0.000545 (g-gl).g = 0.275E-02 g.g = 0.300E-02 gl.gl = 0.246E-02 g(Force) = 0.242E-02 g(Stress)= 0.587E-03 ortho = 0.110E-03 gamma = 1.11564 trial = 0.26898 opt step = 0.45345 (harmonic = 0.76507) maximal distance =0.00306677 next E = -675.942869 (d E = -0.00095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2642542E-03 (-0.5638521E-02) number of electron 559.9999922 magnetization augmentation part 35.0309082 magnetization free energy = -0.675942933237E+03 energy without entropy= -0.675942933237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8259778E-04 (-0.1223948E-03) number of electron 559.9999922 magnetization augmentation part 35.0286567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 1.0773 free energy = -0.675943015835E+03 energy without entropy= -0.675943015835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1035397E-04 (-0.3314540E-05) number of electron 559.9999922 magnetization augmentation part 35.0277348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 1.0181 2.0150 free energy = -0.675943005481E+03 energy without entropy= -0.675943005481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.2401670E-05 (-0.1456147E-05) number of electron 559.9999922 magnetization augmentation part 35.0277348 magnetization free energy = -0.675943003079E+03 energy without entropy= -0.675943003079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0223 2 -35.0223 3 -34.7929 4 -34.7929 5 -34.5016 6 -34.5016 7 -34.5016 8 -34.5016 9 -38.4831 10 -39.4525 11 -38.5144 12 -38.5144 13 -38.5041 14 -38.5041 15 -38.5041 16 -38.5041 17 -94.7391 18 -94.7391 19 -94.7391 20 -94.7391 21 -94.5696 22 -94.5696 23 -94.5696 24 -94.5696 25 -93.6655 26 -93.6655 27 -93.5727 28 -93.5727 29 -92.9637 30 -92.9636 31 -92.9637 32 -92.9636 33 -74.1952 34 -74.1952 35 -74.1952 36 -74.1952 37 -74.2577 38 -74.2577 39 -74.2577 40 -74.2577 41 -74.3224 42 -74.3224 43 -74.3224 44 -74.3224 45 -74.4895 46 -74.4894 47 -74.4895 48 -74.4894 49 -74.3632 50 -74.3632 51 -74.3632 52 -74.3632 53 -74.2859 54 -74.2859 55 -74.2859 56 -74.2859 57 -74.4060 58 -74.4060 59 -74.4060 60 -74.4060 61 -73.9532 62 -73.9532 63 -73.9532 64 -73.9532 65 -75.4060 66 -75.4060 67 -74.3675 68 -74.3675 69 -74.8696 70 -74.8696 71 -74.8696 72 -74.8696 73 -74.4962 74 -74.4962 75 -74.4962 76 -74.4962 77 -74.6471 78 -74.6471 79 -74.6471 80 -74.6471 81 -74.6494 82 -74.6494 83 -74.6494 84 -74.6494 85 -74.6712 86 -74.6712 87 -38.6127 88 -38.6127 89 -38.8296 90 -38.8296 91 -37.3910 92 -37.3910 93 -38.4175 94 -38.4175 95 -37.8921 96 -37.8921 97 -37.8921 98 -37.8921 99 -38.4628 100 -38.4629 101 -38.4628 102 -38.4629 103 -37.8697 104 -37.8696 105 -37.8697 106 -37.8696 107 -38.0632 108 -38.0632 109 -38.0632 110 -38.0632 111 -38.3197 112 -38.3197 113 -38.3197 114 -38.3197 115 -38.2137 116 -38.2137 117 -38.2137 118 -38.2137 119 -38.1711 120 -38.1711 121 -38.1711 122 -38.1711 123 -37.8023 124 -37.8024 125 -37.8023 126 -37.8024 127 -38.1305 128 -38.1305 129 -38.2038 130 -38.2038 E-fermi : 0.1236 XC(G=0): -8.8187 alpha+bet : -8.1655 Fermi energy: 0.1236409181 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7573 2.00000 2 -27.7573 2.00000 3 -27.5399 2.00000 4 -27.5399 2.00000 5 -27.2503 2.00000 6 -27.2502 2.00000 7 -27.2412 2.00000 8 -27.2411 2.00000 9 -23.2892 2.00000 10 -23.2778 2.00000 11 -23.2269 2.00000 12 -23.2229 2.00000 13 -23.0826 2.00000 14 -23.0739 2.00000 15 -23.0213 2.00000 16 -23.0139 2.00000 17 -20.0874 2.00000 18 -20.0737 2.00000 19 -19.5568 2.00000 20 -19.5412 2.00000 21 -19.5115 2.00000 22 -19.5065 2.00000 23 -19.4489 2.00000 24 -19.4484 2.00000 25 -19.3796 2.00000 26 -19.3783 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14.97161 1.97580 6.14536 0.000808 -0.001272 0.004177 24.73909 5.95886 6.06262 0.000808 0.001272 0.004177 13.44959 5.95886 2.92211 -0.000808 0.001272 -0.004177 22.22838 3.13140 2.48467 0.004642 0.009427 -0.000846 15.96030 3.13140 6.50005 -0.004642 0.009427 0.000846 6.19283 4.80326 6.58280 -0.004642 -0.009427 0.000846 12.46090 4.80326 2.56742 0.004642 -0.009427 -0.000846 12.96914 -0.00000 7.53939 -0.002825 -0.000000 0.007416 5.68459 -0.00000 1.61083 0.002825 0.000000 -0.007416 12.01396 -0.00000 8.82537 0.002509 0.000000 -0.009504 6.63977 -0.00000 0.32485 -0.002509 -0.000000 0.009504 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9430030794 eV energy without entropy= -675.9430030794 energy(sigma->0) = -675.94300308 d Force = 0.2856659E-03[ 0.235E-03, 0.336E-03] d Energy = 0.3372805E-03-0.516E-04 d Force = 0.8846048E+00[ 0.885E+00, 0.884E+00] d Ewald = 0.2615634E+00 0.623E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1204305E-04 (-0.2248408E-01) number of electron 559.9999924 magnetization augmentation part 35.0302294 magnetization free energy = -0.675942993438E+03 energy without entropy= -0.675942993438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3266038E-03 (-0.4856317E-03) number of electron 559.9999924 magnetization augmentation part 35.0253834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 1.0757 free energy = -0.675943320042E+03 energy without entropy= -0.675943320042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4123083E-04 (-0.1354261E-04) number of electron 559.9999924 magnetization augmentation part 35.0234658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 1.0276 2.0012 free energy = -0.675943278811E+03 energy without entropy= -0.675943278811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7033166E-05 (-0.5924566E-05) number of electron 559.9999924 magnetization augmentation part 35.0234658 magnetization free energy = -0.675943271778E+03 energy without entropy= -0.675943271778E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0219 2 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--------------------------------------------------- free energy TOTEN = -675.9432717778 eV energy without entropy= -675.9432717778 energy(sigma->0) = -675.94327178 d Force = 0.2117228E-03[-0.467E-04, 0.470E-03] d Energy = 0.2686984E-03-0.570E-04 d Force = 0.1770224E+01[ 0.177E+01, 0.177E+01] d Ewald = 0.5240547E+00 0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1701158E-03 (-0.2138350E-01) number of electron 559.9999925 magnetization augmentation part 35.0277398 magnetization free energy = -0.675943448927E+03 energy without entropy= -0.675943448927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3582312E-03 (-0.4883529E-03) number of electron 559.9999925 magnetization augmentation part 35.0245360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 free energy = -0.675943807158E+03 energy without entropy= -0.675943807158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3664887E-04 (-0.1183473E-04) number of electron 559.9999925 magnetization augmentation part 35.0232667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 1.1216 1.6407 free energy = -0.675943770509E+03 energy without entropy= -0.675943770509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5229216E-05 (-0.4967526E-05) number of electron 559.9999925 magnetization augmentation part 35.0232667 magnetization free energy = -0.675943765280E+03 energy without entropy= -0.675943765280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0224 2 -35.0224 3 -34.7954 4 -34.7954 5 -34.5049 6 -34.5049 7 -34.5049 8 -34.5049 9 -38.4814 10 -39.4562 11 -38.5192 12 -38.5192 13 -38.5086 14 -38.5086 15 -38.5086 16 -38.5086 17 -94.7414 18 -94.7414 19 -94.7414 20 -94.7414 21 -94.5740 22 -94.5740 23 -94.5740 24 -94.5740 25 -93.6669 26 -93.6669 27 -93.5752 28 -93.5752 29 -92.9627 30 -92.9627 31 -92.9627 32 -92.9627 33 -74.1959 34 -74.1959 35 -74.1959 36 -74.1959 37 -74.2612 38 -74.2612 39 -74.2612 40 -74.2612 41 -74.3241 42 -74.3241 43 -74.3241 44 -74.3241 45 -74.4869 46 -74.4869 47 -74.4869 48 -74.4869 49 -74.3681 50 -74.3682 51 -74.3681 52 -74.3682 53 -74.2877 54 -74.2877 55 -74.2877 56 -74.2877 57 -74.4109 58 -74.4108 59 -74.4109 60 -74.4108 61 -73.9600 62 -73.9600 63 -73.9600 64 -73.9600 65 -75.4112 66 -75.4112 67 -74.3639 68 -74.3639 69 -74.8737 70 -74.8737 71 -74.8737 72 -74.8737 73 -74.4954 74 -74.4954 75 -74.4954 76 -74.4954 77 -74.6538 78 -74.6538 79 -74.6538 80 -74.6538 81 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9437652799 eV energy without entropy= -675.9437652799 energy(sigma->0) = -675.94376528 d Force = 0.4217359E-03[ 0.158E-03, 0.685E-03] d Energy = 0.4935020E-03-0.718E-04 d Force = 0.4470658E+00[ 0.447E+00, 0.447E+00] d Ewald =-0.4628808E+00 0.910E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000494 1 .order -0.000434 -0.000714 -0.000154 (g-gl).g = 0.270E-02 g.g = 0.208E-02 gl.gl = 0.300E-02 g(Force) = 0.192E-02 g(Stress)= 0.165E-03 ortho =-0.227E-03 gamma = 0.89742 trial = 0.37966 opt step = 0.43977 (harmonic = 0.48428) maximal distance =0.00298885 next E = -675.943778 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1424332E-04 (-0.5364961E-03) number of electron 559.9999925 magnetization augmentation part 35.0243593 magnetization free energy = -0.675943784752E+03 energy without entropy= -0.675943784752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8735762E-05 (-0.1231396E-04) number of electron 559.9999925 magnetization augmentation part 35.0239380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 1.1167 free energy = -0.675943793488E+03 energy without entropy= -0.675943793488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1095832E-05 (-0.3100687E-06) number of electron 559.9999925 magnetization augmentation part 35.0239380 magnetization free energy = -0.675943792392E+03 energy without entropy= -0.675943792392E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0224 2 -35.0224 3 -34.7954 4 -34.7954 5 -34.5055 6 -34.5055 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-0.022576 0.001949 0.003193 3.68206 1.97703 3.00435 0.010594 -0.011166 0.000823 14.97585 1.97703 6.15003 -0.010594 -0.011166 -0.000823 24.74476 5.95809 6.06879 -0.010594 0.011166 -0.000823 13.45096 5.95809 2.92311 0.010594 0.011166 0.000823 22.23337 3.13268 2.48837 -0.000368 0.020168 -0.002409 15.96235 3.13268 6.50353 0.000368 0.020168 0.002409 6.19345 4.80244 6.58477 0.000368 -0.020168 0.002409 12.46446 4.80244 2.56962 -0.000368 -0.020168 -0.002409 12.97313 -0.00000 7.54414 -0.004951 -0.000000 0.007841 5.68478 -0.00000 1.61025 0.004951 0.000000 -0.007841 12.01723 -0.00000 8.82956 0.004313 0.000000 -0.000354 6.64068 -0.00000 0.32483 -0.004313 -0.000000 0.000354 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9437923923 eV energy without entropy= -675.9437923923 energy(sigma->0) = -675.94379239 d Force = 0.2327334E-04[ 0.215E-04, 0.251E-04] d Energy = 0.2711247E-04-0.384E-05 d Force = 0.7080317E-01[ 0.708E-01, 0.708E-01] d Ewald =-0.7326202E-01 0.144E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1583172E-04 (-0.2125945E-02) number of electron 559.9999926 magnetization augmentation part 35.0249469 magnetization free energy = -0.675943777656E+03 energy without entropy= -0.675943777656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3439918E-04 (-0.4753488E-04) number of electron 559.9999926 magnetization augmentation part 35.0239564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 1.0707 free energy = -0.675943812056E+03 energy without entropy= -0.675943812056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3755376E-05 (-0.1083342E-05) number of electron 559.9999926 magnetization augmentation part 35.0239564 magnetization free energy = -0.675943808300E+03 energy without entropy= -0.675943808300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0228 2 -35.0228 3 -34.7957 4 -34.7957 5 -34.5063 6 -34.5063 7 -34.5063 8 -34.5063 9 -38.4814 10 -39.4544 11 -38.5210 12 -38.5210 13 -38.5095 14 -38.5095 15 -38.5095 16 -38.5095 17 -94.7424 18 -94.7424 19 -94.7424 20 -94.7424 21 -94.5746 22 -94.5746 23 -94.5746 24 -94.5746 25 -93.6674 26 -93.6674 27 -93.5752 28 -93.5752 29 -92.9627 30 -92.9627 31 -92.9627 32 -92.9627 33 -74.1961 34 -74.1961 35 -74.1961 36 -74.1961 37 -74.2628 38 -74.2628 39 -74.2628 40 -74.2628 41 -74.3231 42 -74.3231 43 -74.3231 44 -74.3231 45 -74.4872 46 -74.4872 47 -74.4872 48 -74.4872 49 -74.3664 50 -74.3664 51 -74.3664 52 -74.3664 53 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0.191E-13 -.355E-14 -.161E-10 -.727E-11 0.418E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21681 -0.00000 3.84546 -0.001103 -0.000000 0.003492 5.44149 -0.00000 5.30963 0.001103 0.000000 -0.003492 2.85632 -0.00000 8.48157 0.007557 0.000000 -0.001098 15.80198 -0.00000 0.67352 -0.007557 -0.000000 0.001098 22.58540 4.91375 7.70736 -0.000021 0.000562 -0.001448 15.61088 4.91375 1.28572 0.000021 0.000562 0.001448 5.84189 3.02142 1.36672 0.000021 -0.000562 0.001448 12.81641 3.02142 7.78837 -0.000021 -0.000562 -0.001448 9.32915 -0.00000 4.57754 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.44466 3.96759 4.61805 0.000000 -0.000000 0.000000 14.21365 3.96759 4.53704 0.000000 -0.000000 0.000000 19.31717 3.98142 2.16211 0.004303 0.017605 -0.010419 18.87912 3.98142 6.83097 -0.004303 0.017605 0.010419 9.11013 3.95376 6.91197 -0.004303 -0.017605 0.010419 9.54817 3.95376 2.24312 0.004303 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0.000000 -0.007204 12.01758 -0.00000 8.83019 0.004639 -0.000000 0.003885 6.64072 -0.00000 0.32490 -0.004639 0.000000 -0.003885 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9438083003 eV energy without entropy= -675.9438083003 energy(sigma->0) = -675.94380830 d Force = 0.1678061E-04[-0.935E-05, 0.429E-04] d Energy = 0.1590791E-04 0.873E-06 d Force = 0.1416325E+00[ 0.142E+00, 0.142E+00] d Ewald =-0.1465031E+00 0.288E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2386331E-03 (-0.2139593E-01) number of electron 559.9999927 magnetization augmentation part 35.0267567 magnetization free energy = -0.675944050689E+03 energy without entropy= -0.675944050689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3726477E-03 (-0.4654894E-03) number of electron 559.9999927 magnetization augmentation part 35.0253378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 0.9777 free energy = -0.675944423336E+03 energy without entropy= -0.675944423336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3112593E-04 (-0.9436833E-05) number of electron 559.9999927 magnetization augmentation part 35.0255161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 1.0641 1.9186 free energy = -0.675944392211E+03 energy without entropy= -0.675944392211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5508853E-05 (-0.6396723E-05) number of electron 559.9999927 magnetization augmentation part 35.0255161 magnetization free energy = -0.675944386702E+03 energy without entropy= -0.675944386702E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0226 2 -35.0226 3 -34.7948 4 -34.7948 5 -34.5062 6 -34.5062 7 -34.5062 8 -34.5062 9 -38.4850 10 -39.4551 11 -38.5201 12 -38.5201 13 -38.5115 14 -38.5115 15 -38.5115 16 -38.5115 17 -94.7420 18 -94.7420 19 -94.7420 20 -94.7420 21 -94.5733 22 -94.5733 23 -94.5733 24 -94.5733 25 -93.6675 26 -93.6675 27 -93.5747 28 -93.5747 29 -92.9612 30 -92.9612 31 -92.9612 32 -92.9612 33 -74.1983 34 -74.1983 35 -74.1983 36 -74.1983 37 -74.2623 38 -74.2623 39 -74.2623 40 -74.2623 41 -74.3259 42 -74.3259 43 -74.3259 44 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0.002570 0.013752 -0.010572 18.87903 3.98182 6.83285 -0.002570 0.013752 0.010572 9.11025 3.95316 6.91313 -0.002570 -0.013752 0.010572 9.54833 3.95316 2.24414 0.002570 -0.013752 -0.010572 21.00722 5.26302 4.63870 0.001247 -0.000455 0.004641 17.18890 5.26302 4.35800 -0.001247 -0.000455 -0.004641 7.42013 2.67195 4.43828 -0.001247 0.000455 -0.004641 11.23845 2.67195 4.71898 0.001247 0.000455 0.004641 16.73115 2.68105 9.02758 -0.004292 -0.005093 -0.003257 21.46498 2.68105 -0.03088 0.004292 -0.005093 0.003257 11.69621 5.25393 0.04940 0.004292 0.005093 0.003257 6.96237 5.25393 9.10787 -0.004292 0.005093 -0.003257 3.89301 -0.00000 2.40797 -0.005730 -0.000000 0.000764 14.76557 -0.00000 6.74929 0.005730 0.000000 -0.000764 1.99043 -0.00000 5.35910 -0.001666 -0.000000 0.002637 16.66815 -0.00000 3.79817 0.001666 0.000000 -0.002637 23.01630 6.19874 1.11537 0.005991 -0.000754 0.004691 15.17983 6.19874 7.88133 -0.005991 -0.000754 -0.004691 5.41105 1.73624 7.96161 -0.005991 0.000754 -0.004691 13.24753 1.73624 1.19565 0.005991 0.000754 0.004691 20.11481 3.77686 8.41263 -0.008614 -0.006664 -0.017626 18.08132 3.77686 0.58407 0.008614 -0.006664 0.017626 8.31254 4.15812 0.66436 0.008614 0.006664 0.017626 10.34604 4.15812 8.49291 -0.008614 0.006664 -0.017626 20.62324 4.15915 3.75059 0.003942 0.006155 -0.003628 17.57288 4.15915 5.24611 -0.003942 0.006155 0.003628 7.80411 3.77583 5.32639 -0.003942 -0.006155 0.003628 10.85447 3.77583 3.83088 0.003942 -0.006155 -0.003628 20.42778 5.07341 5.98158 -0.005807 -0.001009 0.001665 17.76835 5.07341 3.01512 0.005807 -0.001009 -0.001665 7.99957 2.86156 3.09540 0.005807 0.001009 -0.001665 10.65901 2.86156 6.06186 -0.005807 0.001009 0.001665 20.55546 6.56457 4.04796 -0.013908 0.000691 0.003668 17.64066 6.56457 4.94874 0.013908 0.000691 -0.003668 7.87189 1.37040 5.02903 0.013908 -0.000691 -0.003668 10.78669 1.37040 4.12824 -0.013908 -0.000691 0.003668 20.06291 1.36336 8.80090 0.000307 0.015860 0.007299 18.13322 1.36336 0.19580 -0.000307 0.015860 -0.007299 8.36444 6.57161 0.27608 -0.000307 -0.015860 -0.007299 10.29414 6.57161 8.88119 0.000307 -0.015860 0.007299 20.94526 2.92300 1.34816 0.000381 -0.004053 -0.000890 17.25086 2.92300 7.64854 -0.000381 -0.004053 0.000890 7.48209 5.01198 7.72882 -0.000381 0.004053 0.000890 11.17649 5.01198 1.42845 0.000381 0.004053 -0.000890 22.48935 5.36047 4.75667 -0.001312 -0.003957 -0.005497 15.70678 5.36047 4.24003 0.001312 -0.003957 0.005497 5.93800 2.57450 4.32031 0.001312 0.003957 0.005497 12.72058 2.57450 4.83695 -0.001312 0.003957 -0.005497 3.39451 2.62490 0.11874 -0.008775 0.008295 -0.002229 15.26407 2.62490 9.03853 0.008775 0.008295 0.002229 25.03284 5.31008 8.95825 0.008775 -0.008295 0.002229 13.16329 5.31008 0.03846 -0.008775 -0.008295 -0.002229 0.82929 -0.00000 2.32695 0.007983 -0.000000 0.011527 17.82929 -0.00000 6.83032 -0.007983 0.000000 -0.011527 9.81801 -0.00000 6.55159 -0.024166 0.000000 -0.004369 8.84057 -0.00000 2.60567 0.024166 -0.000000 0.004369 3.47518 2.73366 6.00224 0.010775 0.023736 -0.001255 15.18339 2.73366 3.15503 -0.010775 0.023736 0.001255 24.95217 5.20132 3.07475 -0.010775 -0.023736 0.001255 13.24396 5.20132 5.92195 0.010775 -0.023736 -0.001255 20.02941 5.78985 1.40778 -0.006764 -0.010588 0.018287 18.16671 5.78985 7.58892 0.006764 -0.010588 -0.018287 8.39794 2.14512 7.66920 0.006764 0.010588 -0.018287 10.26064 2.14512 1.48807 -0.006764 0.010588 0.018287 19.35260 2.16852 6.02151 0.003420 0.006738 -0.003329 18.84353 2.16852 2.97520 -0.003420 0.006738 0.003329 9.07475 5.76646 3.05548 -0.003420 -0.006738 0.003329 9.58383 5.76646 6.10179 0.003420 -0.006738 -0.003329 3.55908 2.95303 3.10851 -0.010302 -0.010040 -0.009351 15.09950 2.95303 6.04876 0.010302 -0.010040 0.009351 24.86827 4.98194 5.96848 0.010302 0.010040 0.009351 13.32785 4.98194 3.02822 -0.010302 0.010040 -0.009351 12.02846 -0.00000 7.84913 -0.016141 0.000000 -0.006907 6.63012 -0.00000 1.30814 0.016141 -0.000000 0.006907 1.79043 -0.00000 2.06865 -0.011590 0.000000 -0.000102 16.86815 -0.00000 7.08862 0.011590 -0.000000 0.000102 0.92701 -0.00000 3.31488 0.002982 0.000000 -0.005778 17.73157 -0.00000 5.84239 -0.002982 -0.000000 0.005778 10.72792 -0.00000 6.97343 0.027088 0.000000 -0.005996 7.93066 -0.00000 2.18384 -0.027088 -0.000000 0.005996 9.21952 -0.00000 7.31848 -0.006689 0.000000 -0.001315 9.43906 -0.00000 1.83879 0.006689 -0.000000 0.001315 4.09843 2.38053 6.71213 -0.003075 -0.006650 -0.003643 14.56015 2.38053 2.44514 0.003075 -0.006650 0.003643 24.32892 5.55445 2.36486 0.003075 0.006650 0.003643 13.86721 5.55445 6.63184 -0.003075 0.006650 -0.003643 2.93325 1.96939 5.69656 -0.009128 -0.017214 -0.002731 15.72532 1.96939 3.46071 0.009128 -0.017214 0.002731 25.49410 5.96559 3.38042 0.009128 0.017214 0.002731 12.70203 5.96559 5.61628 -0.009128 0.017214 -0.002731 20.91670 5.73254 0.97842 0.002091 -0.001083 -0.008142 17.27943 5.73254 8.01829 -0.002091 -0.001083 0.008142 7.51065 2.20244 8.09857 -0.002091 0.001083 0.008142 11.14793 2.20244 1.05870 0.002091 0.001083 -0.008142 20.22746 6.24205 2.26442 0.002770 -0.006522 -0.008552 17.96867 6.24205 6.73228 -0.002770 -0.006522 0.008552 8.19989 1.69293 6.81256 -0.002770 0.006522 0.008552 10.45869 1.69293 2.34470 0.002770 0.006522 -0.008552 20.13141 1.74839 5.60519 0.009490 0.004744 -0.009182 18.06472 1.74839 3.39152 -0.009490 0.004744 0.009182 8.29594 6.18659 3.47180 -0.009490 -0.004744 0.009182 10.36264 6.18659 5.68547 0.009490 -0.004744 -0.009182 18.89034 1.45906 6.51968 -0.026444 -0.010906 0.009163 19.30579 1.45906 2.47702 0.026444 -0.010906 -0.009163 9.53701 6.47592 2.55730 0.026444 0.010906 -0.009163 9.12157 6.47592 6.59996 -0.026444 0.010906 0.009163 3.68198 1.97731 3.00418 0.012597 -0.005700 0.003196 14.97660 1.97731 6.15309 -0.012597 -0.005700 -0.003196 24.74537 5.95767 6.07281 -0.012597 0.005700 -0.003196 13.45075 5.95767 2.92390 0.012597 0.005700 0.003196 22.23406 3.13389 2.49071 0.007591 0.019631 0.001577 15.96206 3.13389 6.50600 -0.007591 0.019631 -0.001577 6.19329 4.80108 6.58628 -0.007591 -0.019631 -0.001577 12.46529 4.80108 2.57099 0.007591 -0.019631 0.001577 12.97403 -0.00000 7.54753 0.008629 -0.000000 0.002614 5.68455 -0.00000 1.60974 -0.008629 0.000000 -0.002614 12.01815 -0.00000 8.83228 0.004198 -0.000000 0.013381 6.64042 -0.00000 0.32499 -0.004198 0.000000 -0.013381 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9443867017 eV energy without entropy= -675.9443867017 energy(sigma->0) = -675.94438670 d Force = 0.5321876E-03[ 0.296E-03, 0.768E-03] d Energy = 0.5784014E-03-0.462E-04 d Force =-0.2107631E+01[-0.211E+01,-0.211E+01] d Ewald =-0.2399995E+01 0.292E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000578 1 .order -0.000541 -0.000779 -0.000303 (g-gl).g = 0.192E-02 g.g = 0.199E-02 gl.gl = 0.208E-02 g(Force) = 0.192E-02 g(Stress)= 0.718E-04 ortho =-0.127E-03 gamma = 0.92398 trial = 0.41572 opt step = 0.67989 (harmonic = 0.67989) maximal distance =0.00445642 next E = -675.944446 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1746459E-04 (-0.8710325E-02) number of electron 559.9999928 magnetization augmentation part 35.0278087 magnetization free energy = -0.675944409675E+03 energy without entropy= -0.675944409675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1558233E-03 (-0.1935376E-03) number of electron 559.9999928 magnetization augmentation part 35.0268237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 0.9812 free energy = -0.675944565498E+03 energy without entropy= -0.675944565498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1217002E-04 (-0.3820916E-05) number of electron 559.9999928 magnetization augmentation part 35.0269551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 1.0516 1.9360 free energy = -0.675944553328E+03 energy without entropy= -0.675944553328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2454588E-05 (-0.2661649E-05) number of electron 559.9999928 magnetization augmentation part 35.0269551 magnetization free energy = -0.675944550874E+03 energy without entropy= -0.675944550874E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0224 2 -35.0224 3 -34.7941 4 -34.7941 5 -34.5059 6 -34.5059 7 -34.5059 8 -34.5059 9 -38.4879 10 -39.4558 11 -38.5189 12 -38.5189 13 -38.5130 14 -38.5130 15 -38.5130 16 -38.5130 17 -94.7424 18 -94.7424 19 -94.7424 20 -94.7424 21 -94.5730 22 -94.5730 23 -94.5730 24 -94.5730 25 -93.6673 26 -93.6673 27 -93.5745 28 -93.5745 29 -92.9602 30 -92.9602 31 -92.9602 32 -92.9602 33 -74.1999 34 -74.1999 35 -74.1999 36 -74.1999 37 -74.2626 38 -74.2626 39 -74.2626 40 -74.2626 41 -74.3268 42 -74.3268 43 -74.3268 44 -74.3268 45 -74.4941 46 -74.4941 47 -74.4941 48 -74.4941 49 -74.3685 50 -74.3686 51 -74.3685 52 -74.3686 53 -74.2885 54 -74.2885 55 -74.2885 56 -74.2885 57 -74.4073 58 -74.4073 59 -74.4073 60 -74.4073 61 -73.9550 62 -73.9549 63 -73.9550 64 -73.9549 65 -75.4106 66 -75.4106 67 -74.3662 68 -74.3662 69 -74.8777 70 -74.8777 71 -74.8777 72 -74.8777 73 -74.5022 74 -74.5022 75 -74.5022 76 -74.5022 77 -74.6531 78 -74.6531 79 -74.6531 80 -74.6531 81 -74.6564 82 -74.6564 83 -74.6564 84 -74.6564 85 -74.6697 86 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6.47584 6.60000 -0.026684 0.013524 0.010289 3.68195 1.97739 3.00410 0.013127 -0.001874 0.004150 14.97681 1.97739 6.15455 -0.013127 -0.001874 -0.004150 24.74544 5.95746 6.07473 -0.013127 0.001874 -0.004150 13.45059 5.95746 2.92427 0.013127 0.001874 0.004150 22.23423 3.13452 2.49181 0.011912 0.018909 0.003579 15.96180 3.13452 6.50719 -0.011912 0.018909 -0.003579 6.19316 4.80033 6.58701 -0.011912 -0.018909 -0.003579 12.46560 4.80033 2.57164 0.011912 -0.018909 0.003579 12.97436 -0.00000 7.54919 0.015936 0.000000 -0.000238 5.68440 -0.00000 1.60946 -0.015936 -0.000000 0.000238 12.01852 -0.00000 8.83360 0.004022 -0.000000 0.019466 6.64024 -0.00000 0.32505 -0.004022 0.000000 -0.019466 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9445508738 eV energy without entropy= -675.9445508738 energy(sigma->0) = -675.94455087 d Force = 0.1193746E-03[ 0.507E-04, 0.188E-03] d Energy = 0.1641722E-03-0.448E-04 d Force =-0.1337975E+01[-0.134E+01,-0.134E+01] d Ewald =-0.1523750E+01 0.186E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2973022E-03 (-0.2248248E-01) number of electron 559.9999931 magnetization augmentation part 35.0281312 magnetization free energy = -0.675944850631E+03 energy without entropy= -0.675944850631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4161605E-03 (-0.5186205E-03) number of electron 559.9999931 magnetization augmentation part 35.0270080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 1.0563 free energy = -0.675945266791E+03 energy without entropy= -0.675945266791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4306593E-04 (-0.1192874E-04) number of electron 559.9999931 magnetization augmentation part 35.0269653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 1.0722 1.8124 free energy = -0.675945223725E+03 energy without entropy= -0.675945223725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1022547E-04 (-0.5893590E-05) number of electron 559.9999931 magnetization augmentation part 35.0270453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 2.2761 1.0365 1.0365 free energy = -0.675945213500E+03 energy without entropy= -0.675945213500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2257293E-06 (-0.1015445E-05) number of electron 559.9999931 magnetization augmentation part 35.0270453 magnetization free energy = -0.675945213274E+03 energy without entropy= -0.675945213274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0231 2 -35.0231 3 -34.7965 4 -34.7965 5 -34.5072 6 -34.5072 7 -34.5072 8 -34.5072 9 -38.4812 10 -39.4593 11 -38.5195 12 -38.5195 13 -38.5097 14 -38.5097 15 -38.5097 16 -38.5097 17 -94.7413 18 -94.7413 19 -94.7413 20 -94.7413 21 -94.5725 22 -94.5725 23 -94.5725 24 -94.5725 25 -93.6697 26 -93.6697 27 -93.5767 28 -93.5767 29 -92.9613 30 -92.9613 31 -92.9613 32 -92.9613 33 -74.1938 34 -74.1938 35 -74.1938 36 -74.1938 37 -74.2606 38 -74.2606 39 -74.2606 40 -74.2606 41 -74.3245 42 -74.3245 43 -74.3245 44 -74.3245 45 -74.4900 46 -74.4900 47 -74.4900 48 -74.4900 49 -74.3696 50 -74.3696 51 -74.3696 52 -74.3696 53 -74.2865 54 -74.2865 55 -74.2865 56 -74.2865 57 -74.4103 58 -74.4103 59 -74.4103 60 -74.4103 61 -73.9599 62 -73.9599 63 -73.9599 64 -73.9599 65 -75.4158 66 -75.4158 67 -74.3596 68 -74.3596 69 -74.8792 70 -74.8792 71 -74.8792 72 -74.8792 73 -74.5036 74 -74.5036 75 -74.5036 76 -74.5036 77 -74.6482 78 -74.6482 79 -74.6482 80 -74.6482 81 -74.6579 82 -74.6579 83 -74.6579 84 -74.6579 85 -74.6714 86 -74.6714 87 -38.6218 88 -38.6218 89 -38.8336 90 -38.8336 91 -37.3884 92 -37.3884 93 -38.4108 94 -38.4108 95 -37.9023 96 -37.9023 97 -37.9023 98 -37.9023 99 -38.4732 100 -38.4733 101 -38.4732 102 -38.4733 103 -37.8784 104 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2.00000 127 -6.7026 2.00000 128 -6.6394 2.00000 129 -6.6224 2.00000 130 -6.5743 2.00000 131 -6.4594 2.00000 132 -6.4300 2.00000 133 -6.4240 2.00000 134 -6.4151 2.00000 135 -6.3534 2.00000 136 -6.2816 2.00000 137 -6.2424 2.00000 138 -6.2116 2.00000 139 -6.1316 2.00000 140 -6.0726 2.00000 141 -6.0405 2.00000 142 -5.9991 2.00000 143 -5.9225 2.00000 144 -5.9159 2.00000 145 -5.8347 2.00000 146 -5.8253 2.00000 147 -5.6440 2.00000 148 -5.5998 2.00000 149 -5.1414 2.00000 150 -5.1408 2.00000 151 -5.1008 2.00000 152 -5.0706 2.00000 153 -4.9282 2.00000 154 -4.9228 2.00000 155 -4.7480 2.00000 156 -4.6537 2.00000 157 -4.6286 2.00000 158 -4.4548 2.00000 159 -4.4198 2.00000 160 -4.3841 2.00000 161 -4.3413 2.00000 162 -4.2132 2.00000 163 -4.2108 2.00000 164 -4.0870 2.00000 165 -4.0771 2.00000 166 -4.0628 2.00000 167 -3.8872 2.00000 168 -3.8746 2.00000 169 -3.5680 2.00000 170 -3.4740 2.00000 171 -3.4739 2.00000 172 -3.4471 2.00000 173 -3.4127 2.00000 174 -3.3490 2.00000 175 -3.3005 2.00000 176 -3.2929 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2.00000 227 -1.5288 2.00000 228 -1.4843 2.00000 229 -1.4796 2.00000 230 -1.4642 2.00000 231 -1.4453 2.00000 232 -1.4430 2.00000 233 -1.3848 2.00000 234 -1.3465 2.00000 235 -1.3401 2.00000 236 -1.3338 2.00000 237 -1.2702 2.00000 238 -1.2659 2.00000 239 -1.1488 2.00000 240 -1.1225 2.00000 241 -1.0795 2.00000 242 -1.0540 2.00000 243 -1.0418 2.00000 244 -1.0196 2.00000 245 -0.9927 2.00000 246 -0.9724 2.00000 247 -0.9662 2.00000 248 -0.9368 2.00000 249 -0.9153 2.00000 250 -0.9005 2.00000 251 -0.8895 2.00000 252 -0.8782 2.00000 253 -0.8498 2.00000 254 -0.8238 2.00000 255 -0.8172 2.00000 256 -0.7988 2.00000 257 -0.7759 2.00000 258 -0.7652 2.00000 259 -0.7454 2.00000 260 -0.7232 2.00000 261 -0.7123 2.00000 262 -0.6917 2.00000 263 -0.6820 2.00000 264 -0.6676 2.00000 265 -0.6649 2.00000 266 -0.6296 2.00000 267 -0.5948 2.00000 268 -0.5866 2.00000 269 -0.5755 2.00000 270 -0.5645 2.00000 271 -0.5534 2.00000 272 -0.5203 2.00000 273 -0.4950 2.00000 274 -0.4751 2.00000 275 -0.4528 2.00000 276 -0.4376 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14.97591 1.97749 6.15653 -0.009281 -0.003118 -0.002255 24.74385 5.95723 6.07715 -0.009281 0.003118 -0.002255 13.44988 5.95723 2.92474 0.009281 0.003118 0.002255 22.23356 3.13590 2.49313 -0.002784 0.016221 -0.004504 15.96017 3.13590 6.50877 0.002784 0.016221 0.004504 6.19224 4.79883 6.58814 0.002784 -0.016221 0.004504 12.46562 4.79883 2.57250 -0.002784 -0.016221 -0.004504 12.97437 -0.00000 7.55164 -0.000411 -0.000000 0.000344 5.68349 -0.00000 1.60900 0.000411 0.000000 -0.000344 12.01833 -0.00000 8.83608 0.000067 -0.000000 0.000968 6.63952 -0.00000 0.32457 -0.000067 0.000000 -0.000968 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9452132740 eV energy without entropy= -675.9452132740 energy(sigma->0) = -675.94521327 d Force = 0.6092826E-03[ 0.155E-03, 0.106E-02] d Energy = 0.6624002E-03-0.531E-04 d Force =-0.1290356E+01[-0.129E+01,-0.129E+01] d Ewald =-0.1670151E+01 0.380E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000662 1 .order -0.000633 -0.001102 -0.000164 (g-gl).g = 0.164E-02 g.g = 0.218E-02 gl.gl = 0.199E-02 g(Force) = 0.211E-02 g(Stress)= 0.667E-04 ortho = 0.209E-03 gamma = 0.82547 trial = 0.46856 opt step = 0.55078 (harmonic = 0.55078) maximal distance =0.00300701 next E = -675.945198 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6313378E-05 (-0.6952863E-03) number of electron 559.9999931 magnetization augmentation part 35.0271503 magnetization free energy = -0.675945219813E+03 energy without entropy= -0.675945219813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1343976E-04 (-0.1644451E-04) number of electron 559.9999931 magnetization augmentation part 35.0269672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0865 1.0865 free energy = -0.675945233253E+03 energy without entropy= -0.675945233253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1398053E-05 (-0.3101720E-06) number of electron 559.9999931 magnetization augmentation part 35.0269672 magnetization free energy = -0.675945231855E+03 energy without entropy= -0.675945231855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0233 2 -35.0233 3 -34.7972 4 -34.7972 5 -34.5076 6 -34.5076 7 -34.5076 8 -34.5076 9 -38.4797 10 -39.4599 11 -38.5197 12 -38.5197 13 -38.5090 14 -38.5090 15 -38.5090 16 -38.5090 17 -94.7411 18 -94.7411 19 -94.7411 20 -94.7411 21 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329 8.8710 0.00000 330 8.9495 0.00000 331 8.9573 0.00000 332 8.9633 0.00000 333 8.9779 0.00000 334 8.9981 0.00000 335 9.0699 0.00000 336 9.0792 0.00000 337 9.0881 0.00000 338 9.1024 0.00000 339 9.1251 0.00000 340 9.1797 0.00000 341 9.1922 0.00000 342 9.2115 0.00000 343 9.2287 0.00000 344 9.2631 0.00000 345 9.3266 0.00000 346 9.3409 0.00000 347 9.3772 0.00000 348 9.3935 0.00000 349 9.4422 0.00000 350 9.4770 0.00000 351 9.4905 0.00000 352 9.5604 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -27.7584 2.00000 2 -27.7584 2.00000 3 -27.5439 2.00000 4 -27.5439 2.00000 5 -27.2559 2.00000 6 -27.2559 2.00000 7 -27.2468 2.00000 8 -27.2468 2.00000 9 -23.2898 2.00000 10 -23.2806 2.00000 11 -23.2299 2.00000 12 -23.2241 2.00000 13 -23.0849 2.00000 14 -23.0749 2.00000 15 -23.0223 2.00000 16 -23.0163 2.00000 17 -20.0978 2.00000 18 -20.0841 2.00000 19 -19.5585 2.00000 20 -19.5540 2.00000 21 -19.5150 2.00000 22 -19.5041 2.00000 23 -19.4577 2.00000 24 -19.4576 2.00000 25 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energy(sigma->0) = -675.94523185 d Force = 0.1424307E-04[ 0.134E-05, 0.271E-04] d Energy = 0.1858081E-04-0.434E-05 d Force =-0.2263286E+00[-0.226E+00,-0.226E+00] d Ewald =-0.2929939E+00 0.667E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5395953E-04 (-0.2568855E-01) number of electron 559.9999934 magnetization augmentation part 35.0272579 magnetization free energy = -0.675945287212E+03 energy without entropy= -0.675945287212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4642014E-03 (-0.5659603E-03) number of electron 559.9999934 magnetization augmentation part 35.0268613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.675945751414E+03 energy without entropy= -0.675945751414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3865211E-04 (-0.1120542E-04) number of electron 559.9999934 magnetization augmentation part 35.0265019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 1.1284 1.6071 free energy = -0.675945712762E+03 energy without entropy= -0.675945712762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9704876E-05 (-0.6557583E-05) number of electron 559.9999934 magnetization augmentation part 35.0265019 magnetization free energy = -0.675945703057E+03 energy without entropy= -0.675945703057E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0237 2 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-0.010943 0.011738 9.11558 6.47586 6.60051 0.000334 -0.010943 -0.011738 3.68204 1.97749 3.00419 0.003697 -0.008886 -0.001243 14.97444 1.97749 6.15859 -0.003697 -0.008886 0.001243 24.74148 5.95694 6.07958 -0.003697 0.008886 0.001243 13.44907 5.95694 2.92518 0.003697 0.008886 -0.001243 22.23237 3.13771 2.49420 -0.002098 0.006608 -0.005214 15.95818 3.13771 6.51055 0.002098 0.006608 0.005214 6.19115 4.79672 6.58956 0.002098 -0.006608 0.005214 12.46534 4.79672 2.57321 -0.002098 -0.006608 -0.005214 12.97403 -0.00000 7.55434 -0.017952 -0.000000 0.002338 5.68246 -0.00000 1.60844 0.017952 0.000000 -0.002338 12.01783 -0.00000 8.83878 -0.003176 0.000000 -0.007123 6.63865 -0.00000 0.32400 0.003176 -0.000000 0.007123 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9457030568 eV energy without entropy= -675.9457030568 energy(sigma->0) = -675.94570306 d Force = 0.4239307E-03[ 0.932E-04, 0.755E-03] d Energy = 0.4712020E-03-0.473E-04 d Force =-0.1209608E+00[-0.119E+00,-0.123E+00] d Ewald =-0.3873011E+00 0.266E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000471 1 .order -0.000434 -0.000772 -0.000096 (g-gl).g = 0.210E-02 g.g = 0.165E-02 gl.gl = 0.218E-02 g(Force) = 0.164E-02 g(Stress)= 0.145E-04 ortho = 0.407E-04 gamma = 0.96592 trial = 0.45641 opt step = 0.52092 (harmonic = 0.52092) maximal distance =0.00275988 next E = -675.945672 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6834234E-06 (-0.5186235E-03) number of electron 559.9999934 magnetization augmentation part 35.0264975 magnetization free energy = -0.675945712078E+03 energy without entropy= -0.675945712078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8860829E-05 (-0.1190100E-04) number of electron 559.9999934 magnetization augmentation part 35.0264827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.675945720939E+03 energy without entropy= -0.675945720939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.8902280E-06 (-0.2392902E-06) number of electron 559.9999934 magnetization augmentation part 35.0264827 magnetization free energy = -0.675945720049E+03 energy without entropy= -0.675945720049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0237 2 -35.0237 3 -34.7963 4 -34.7963 5 -34.5085 6 -34.5085 7 -34.5085 8 -34.5085 9 -38.4751 10 -39.4559 11 -38.5175 12 -38.5175 13 -38.5085 14 -38.5085 15 -38.5085 16 -38.5085 17 -94.7421 18 -94.7421 19 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14.97426 1.97749 6.15883 -0.003070 -0.009632 0.001735 24.74118 5.95691 6.07986 -0.003070 0.009632 0.001735 13.44898 5.95691 2.92522 0.003070 0.009632 -0.001735 22.23221 3.13794 2.49432 -0.001514 0.005339 -0.005085 15.95794 3.13794 6.51076 0.001514 0.005339 0.005085 6.19102 4.79646 6.58973 0.001514 -0.005339 0.005085 12.46529 4.79646 2.57329 -0.001514 -0.005339 -0.005085 12.97398 -0.00000 7.55466 -0.019635 -0.000000 0.002672 5.68233 -0.00000 1.60837 0.019635 0.000000 -0.002672 12.01777 -0.00000 8.83910 -0.003538 0.000000 -0.007846 6.63855 -0.00000 0.32393 0.003538 -0.000000 0.007846 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9457200489 eV energy without entropy= -675.9457200489 energy(sigma->0) = -675.94572005 d Force = 0.1346705E-04[ 0.138E-04, 0.132E-04] d Energy = 0.1699205E-04-0.353E-05 d Force =-0.1681394E-01[-0.168E-01,-0.168E-01] d Ewald =-0.5444126E-01 0.376E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3392577E-04 (-0.2040495E-02) number of electron 559.9999935 magnetization augmentation part 35.0265050 magnetization free energy = -0.675945687013E+03 energy without entropy= -0.675945687013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3543771E-04 (-0.4443874E-04) number of electron 559.9999935 magnetization augmentation part 35.0264158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.675945722451E+03 energy without entropy= -0.675945722451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3198984E-05 (-0.8605002E-06) number of electron 559.9999935 magnetization augmentation part 35.0264158 magnetization free energy = -0.675945719252E+03 energy without entropy= -0.675945719252E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0238 2 -35.0238 3 -34.7960 4 -34.7960 5 -34.5086 6 -34.5086 7 -34.5086 8 -34.5086 9 -38.4744 10 -39.4549 11 -38.5169 12 -38.5169 13 -38.5085 14 -38.5085 15 -38.5085 16 -38.5085 17 -94.7425 18 -94.7425 19 -94.7425 20 -94.7425 21 -94.5731 22 -94.5731 23 -94.5731 24 -94.5731 25 -93.6695 26 -93.6695 27 -93.5741 28 -93.5741 29 -92.9630 30 -92.9630 31 -92.9630 32 -92.9630 33 -74.2001 34 -74.2001 35 -74.2001 36 -74.2001 37 -74.2606 38 -74.2606 39 -74.2606 40 -74.2606 41 -74.3279 42 -74.3279 43 -74.3279 44 -74.3279 45 -74.4900 46 -74.4900 47 -74.4900 48 -74.4900 49 -74.3641 50 -74.3641 51 -74.3641 52 -74.3641 53 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0.971E-14 -.222E-13 0.142E-13 0.205E-10 0.213E-10 -.103E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21513 -0.00000 3.85242 0.000973 -0.000000 0.002044 5.44085 -0.00000 5.31111 -0.000973 0.000000 -0.002044 2.85793 -0.00000 8.48506 0.000042 -0.000000 0.001661 15.79804 -0.00000 0.67847 -0.000042 0.000000 -0.001661 22.58126 4.91214 7.71621 0.001015 0.002762 -0.001188 15.60811 4.91214 1.28954 -0.001015 0.002762 0.001188 5.84141 3.02217 1.36842 -0.001015 -0.002762 0.001188 12.81456 3.02217 7.79510 0.001015 -0.002762 -0.001188 9.32799 -0.00000 4.58176 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.44464 3.96716 4.62121 -0.000000 0.000000 0.000000 14.21134 3.96716 4.54232 -0.000000 0.000000 -0.000000 19.31401 3.98367 2.16701 0.001202 -0.010011 0.002155 18.87536 3.98367 6.83874 -0.001202 -0.010011 -0.002155 9.10867 3.95064 6.91763 -0.001202 0.010011 -0.002155 9.54731 3.95064 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-------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3171377E-04 (-0.2070700E-01) number of electron 559.9999937 magnetization augmentation part 35.0271455 magnetization free energy = -0.675945690737E+03 energy without entropy= -0.675945690737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3558996E-03 (-0.4418100E-03) number of electron 559.9999937 magnetization augmentation part 35.0288247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 0.9864 free energy = -0.675946046637E+03 energy without entropy= -0.675946046637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3539572E-04 (-0.1106216E-04) number of electron 559.9999937 magnetization augmentation part 35.0290335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0678 1.7138 free energy = -0.675946011241E+03 energy without entropy= -0.675946011241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6797622E-05 (-0.4542158E-05) number of electron 559.9999937 magnetization augmentation part 35.0290335 magnetization free energy = -0.675946004443E+03 energy without entropy= -0.675946004443E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0237 2 -35.0237 3 -34.7952 4 -34.7952 5 -34.5082 6 -34.5082 7 -34.5082 8 -34.5082 9 -38.4759 10 -39.4528 11 -38.5140 12 -38.5140 13 -38.5063 14 -38.5063 15 -38.5063 16 -38.5063 17 -94.7430 18 -94.7430 19 -94.7430 20 -94.7430 21 -94.5736 22 -94.5736 23 -94.5736 24 -94.5736 25 -93.6697 26 -93.6697 27 -93.5714 28 -93.5714 29 -92.9615 30 -92.9615 31 -92.9615 32 -92.9615 33 -74.1994 34 -74.1994 35 -74.1994 36 -74.1994 37 -74.2598 38 -74.2598 39 -74.2598 40 -74.2598 41 -74.3287 42 -74.3287 43 -74.3287 44 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0.001066 -0.015342 0.006839 18.87302 3.98392 6.83961 -0.001066 -0.015342 -0.006839 9.10744 3.95013 6.91847 -0.001066 0.015342 -0.006839 9.54643 3.95013 2.24593 0.001066 0.015342 0.006839 21.00114 5.26260 4.64301 0.010235 -0.009555 0.000637 17.18389 5.26260 4.36367 -0.010235 -0.009555 -0.000637 7.41831 2.67145 4.44253 -0.010235 0.009555 -0.000637 11.23556 2.67145 4.72187 0.010235 0.009555 0.000637 16.72739 2.68198 9.03350 -0.006549 -0.008037 0.002437 21.45764 2.68198 -0.02683 0.006549 -0.008037 -0.002437 11.69206 5.25207 0.05203 0.006549 0.008037 -0.002437 6.96181 5.25207 9.11237 -0.006549 0.008037 0.002437 3.89177 -0.00000 2.41001 -0.003652 0.000000 -0.001197 14.76210 -0.00000 6.75439 0.003652 -0.000000 0.001197 1.98641 -0.00000 5.36424 0.007993 0.000000 -0.004516 16.66746 -0.00000 3.80016 -0.007993 -0.000000 0.004516 23.01132 6.19712 1.12234 0.004528 0.001298 -0.000050 15.17371 6.19712 7.88433 -0.004528 0.001298 0.000050 5.40813 1.73693 7.96319 -0.004528 -0.001298 0.000050 13.24574 1.73693 1.20121 0.004528 -0.001298 -0.000050 20.10652 3.77524 8.41896 0.002523 0.003904 0.004922 18.07851 3.77524 0.58771 -0.002523 0.003904 -0.004922 8.31293 4.15881 0.66658 -0.002523 -0.003904 -0.004922 10.34094 4.15881 8.49782 0.002523 -0.003904 0.004922 20.61932 4.15937 3.75340 -0.004259 0.000540 0.001215 17.56572 4.15937 5.25328 0.004259 0.000540 -0.001215 7.80013 3.77468 5.33214 0.004259 -0.000540 -0.001215 10.85374 3.77468 3.83226 -0.004259 -0.000540 0.001215 20.42179 5.07126 5.98574 0.004896 0.003241 -0.004959 17.76324 5.07126 3.02094 -0.004896 0.003241 0.004959 7.99766 2.86279 3.09980 -0.004896 -0.003241 0.004959 10.65621 2.86279 6.06460 0.004896 -0.003241 -0.004959 20.54765 6.56366 4.05287 -0.000983 0.003595 -0.000490 17.63738 6.56366 4.95380 0.000983 0.003595 0.000490 7.87180 1.37039 5.03266 0.000983 -0.003595 0.000490 10.78207 1.37039 4.13174 -0.000983 -0.003595 -0.000490 20.05698 1.36387 8.81273 0.005389 -0.003754 -0.001729 18.12805 1.36387 0.19394 -0.005389 -0.003754 0.001729 8.36247 6.57019 0.27280 -0.005389 0.003754 0.001729 10.29140 6.57019 8.89160 0.005389 0.003754 -0.001729 20.94084 2.92519 1.35298 -0.000931 0.006547 -0.012348 17.24419 2.92519 7.65370 0.000931 0.006547 0.012348 7.47861 5.00886 7.73256 0.000931 -0.006547 0.012348 11.17526 5.00886 1.43184 -0.000931 -0.006547 -0.012348 22.48340 5.36097 4.75999 -0.011995 0.004438 0.005432 15.70163 5.36097 4.24668 0.011995 0.004438 -0.005432 5.93605 2.57309 4.32554 0.011995 -0.004438 -0.005432 12.71782 2.57309 4.83886 -0.011995 -0.004438 0.005432 3.39358 2.62668 0.11686 -0.007198 0.009688 0.000135 15.26029 2.62668 9.04754 0.007198 0.009688 -0.000135 25.02587 5.30737 8.96868 0.007198 -0.009688 -0.000135 13.15916 5.30737 0.03799 -0.007198 -0.009688 0.000135 0.82886 -0.00000 2.33263 0.003850 -0.000000 0.006893 17.82501 -0.00000 6.83177 -0.003850 0.000000 -0.006893 9.81884 -0.00000 6.55496 -0.017799 0.000000 -0.009612 8.83503 -0.00000 2.60944 0.017799 -0.000000 0.009612 3.47313 2.73434 6.00314 0.008147 0.002389 0.007984 15.18074 2.73434 3.16126 -0.008147 0.002389 -0.007984 24.94633 5.19971 3.08239 -0.008147 -0.002389 -0.007984 13.23871 5.19971 5.92428 0.008147 -0.002389 0.007984 20.02490 5.78882 1.41246 -0.003991 0.007576 0.005811 18.16013 5.78882 7.59421 0.003991 0.007576 -0.005811 8.39455 2.14523 7.67308 0.003991 -0.007576 -0.005811 10.25932 2.14523 1.49132 -0.003991 -0.007576 0.005811 19.34472 2.16872 6.02745 -0.002141 0.026933 0.002732 18.84032 2.16872 2.97923 0.002141 0.026933 -0.002732 9.07473 5.76533 3.05809 0.002141 -0.026933 -0.002732 9.57914 5.76533 6.10631 -0.002141 -0.026933 0.002732 3.56045 2.95323 3.10888 0.002012 0.002338 0.000645 15.09342 2.95323 6.05552 -0.002012 0.002338 -0.000645 24.85900 4.98082 5.97665 -0.002012 -0.002338 -0.000645 13.32603 4.98082 3.03002 0.002012 -0.002338 0.000645 12.02626 -0.00000 7.85771 -0.000986 0.000000 -0.001083 6.62761 -0.00000 1.30669 0.000986 -0.000000 0.001083 1.78872 -0.00000 2.07070 -0.001898 -0.000000 0.000408 16.86515 -0.00000 7.09370 0.001898 0.000000 -0.000408 0.92989 -0.00000 3.32023 0.006205 -0.000000 0.003961 17.72398 -0.00000 5.84417 -0.006205 0.000000 -0.003961 10.72874 -0.00000 6.97773 -0.000466 0.000000 -0.001708 7.92513 -0.00000 2.18667 0.000466 -0.000000 0.001708 9.21776 -0.00000 7.31985 0.008307 -0.000000 0.001585 9.43611 -0.00000 1.84455 -0.008307 0.000000 -0.001585 4.09405 2.37769 6.71361 0.000822 0.009948 -0.007773 14.55982 2.37769 2.45079 -0.000822 0.009948 0.007773 24.32541 5.55636 2.37193 -0.000822 -0.009948 0.007773 13.85963 5.55636 6.63475 0.000822 -0.009948 -0.007773 2.93194 1.97053 5.69504 -0.016868 -0.014923 -0.005036 15.72193 1.97053 3.46936 0.016868 -0.014923 0.005036 25.48752 5.96352 3.39049 0.016868 0.014923 0.005036 12.69752 5.96352 5.61618 -0.016868 0.014923 -0.005036 20.90836 5.72941 0.97623 0.006534 -0.002463 -0.010807 17.27667 5.72941 8.03044 -0.006534 -0.002463 0.010807 7.51109 2.20464 8.10930 -0.006534 0.002463 0.010807 11.14278 2.20464 1.05510 0.006534 0.002463 -0.010807 20.23130 6.24128 2.26688 -0.004990 -0.006851 0.000592 17.95373 6.24128 6.73980 0.004990 -0.006851 -0.000592 8.18815 1.69277 6.81866 0.004990 0.006851 -0.000592 10.46572 1.69277 2.34574 -0.004990 0.006851 0.000592 20.12395 1.75060 5.60969 -0.006768 -0.006216 0.003781 18.06108 1.75060 3.39698 0.006768 -0.006216 -0.003781 8.29550 6.18345 3.47584 0.006768 0.006216 -0.003781 10.35837 6.18345 5.68855 -0.006768 0.006216 0.003781 18.87749 1.45875 6.52110 -0.003747 -0.008000 -0.003132 19.30755 1.45875 2.48557 0.003747 -0.008000 0.003132 9.54196 6.47530 2.56444 0.003747 0.008000 0.003132 9.11191 6.47530 6.59996 -0.003747 0.008000 -0.003132 3.68197 1.97719 3.00405 -0.003519 0.006471 -0.001745 14.97190 1.97719 6.16035 0.003519 0.006471 0.001745 24.73749 5.95686 6.08149 0.003519 -0.006471 0.001745 13.44755 5.95686 2.92519 -0.003519 -0.006471 -0.001745 22.22990 3.13976 2.49461 0.011398 -0.005217 0.000696 15.95514 3.13976 6.51207 -0.011398 -0.005217 -0.000696 6.18956 4.79429 6.59093 -0.011398 0.005217 -0.000696 12.46431 4.79429 2.57347 0.011398 0.005217 0.000696 12.97226 -0.00000 7.55682 0.002000 0.000000 -0.001284 5.68161 -0.00000 1.60757 -0.002000 -0.000000 0.001284 12.01638 -0.00000 8.84096 -0.001704 -0.000000 0.011069 6.63749 -0.00000 0.32344 0.001704 0.000000 -0.011069 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9460044435 eV energy without entropy= -675.9460044435 energy(sigma->0) = -675.94600444 d Force = 0.2718010E-03[-0.478E-04, 0.591E-03] d Energy = 0.2851914E-03-0.134E-04 d Force =-0.6870816E+00[-0.686E+00,-0.688E+00] d Ewald =-0.4483005E+00-0.239E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000285 1 .order -0.000272 -0.000610 0.000066 (g-gl).g = 0.129E-02 g.g = 0.135E-02 gl.gl = 0.165E-02 g(Force) = 0.131E-02 g(Stress)= 0.410E-04 ortho =-0.155E-03 gamma = 0.77784 trial = 0.49512 opt step = 0.44701 (harmonic = 0.44701) maximal distance =0.00172564 next E = -675.945995 (d E = -0.00028) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1013408E-04 (-0.1970840E-03) number of electron 559.9999937 magnetization augmentation part 35.0287142 magnetization free energy = -0.675946001107E+03 energy without entropy= -0.675946001107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4028800E-05 (-0.4578941E-05) number of electron 559.9999937 magnetization augmentation part 35.0287142 magnetization free energy = -0.675946005136E+03 energy without entropy= -0.675946005136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0238 2 -35.0238 3 -34.7953 4 -34.7953 5 -34.5083 6 -34.5083 7 -34.5083 8 -34.5083 9 -38.4763 10 -39.4525 11 -38.5137 12 -38.5137 13 -38.5064 14 -38.5064 15 -38.5064 16 -38.5064 17 -94.7431 18 -94.7431 19 -94.7431 20 -94.7431 21 -94.5735 22 -94.5735 23 -94.5735 24 -94.5735 25 -93.6696 26 -93.6696 27 -93.5712 28 -93.5712 29 -92.9617 30 -92.9617 31 -92.9617 32 -92.9617 33 -74.2001 34 -74.2002 35 -74.2001 36 -74.2002 37 -74.2602 38 -74.2602 39 -74.2602 40 -74.2602 41 -74.3286 42 -74.3286 43 -74.3286 44 -74.3286 45 -74.4937 46 -74.4937 47 -74.4937 48 -74.4937 49 -74.3651 50 -74.3651 51 -74.3651 52 -74.3651 53 -74.2878 54 -74.2878 55 -74.2878 56 -74.2878 57 -74.4084 58 -74.4084 59 -74.4084 60 -74.4084 61 -73.9566 62 -73.9566 63 -73.9566 64 -73.9566 65 -75.4130 66 -75.4130 67 -74.3595 68 -74.3595 69 -74.8776 70 -74.8776 71 -74.8776 72 -74.8776 73 -74.5145 74 -74.5145 75 -74.5145 76 -74.5145 77 -74.6381 78 -74.6381 79 -74.6381 80 -74.6381 81 -74.6538 82 -74.6538 83 -74.6538 84 -74.6538 85 -74.6740 86 -74.6740 87 -38.6207 88 -38.6207 89 -38.8284 90 -38.8284 91 -37.3927 92 -37.3927 93 -38.4086 94 -38.4086 95 -37.8955 96 -37.8955 97 -37.8955 98 -37.8955 99 -38.4795 100 -38.4795 101 -38.4795 102 -38.4795 103 -37.8971 104 -37.8971 105 -37.8971 106 -37.8971 107 -38.0720 108 -38.0720 109 -38.0720 110 -38.0720 111 -38.3144 112 -38.3145 113 -38.3144 114 -38.3145 115 -38.2025 116 -38.2024 117 -38.2025 118 -38.2024 119 -38.1739 120 -38.1739 121 -38.1739 122 -38.1739 123 -37.8027 124 -37.8029 125 -37.8027 126 -37.8029 127 -38.1335 128 -38.1335 129 -38.2111 130 -38.2111 E-fermi : 0.1187 XC(G=0): -8.8164 alpha+bet : -8.1617 Fermi energy: 0.1187318087 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7589 2.00000 2 -27.7589 2.00000 3 -27.5419 2.00000 4 -27.5419 2.00000 5 -27.2566 2.00000 6 -27.2565 2.00000 7 -27.2475 2.00000 8 -27.2474 2.00000 9 -23.2909 2.00000 10 -23.2795 2.00000 11 -23.2287 2.00000 12 -23.2248 2.00000 13 -23.0822 2.00000 14 -23.0735 2.00000 15 -23.0207 2.00000 16 -23.0133 2.00000 17 -20.0949 2.00000 18 -20.0813 2.00000 19 -19.5638 2.00000 20 -19.5499 2.00000 21 -19.5137 2.00000 22 -19.5076 2.00000 23 -19.4594 2.00000 24 -19.4590 2.00000 25 -19.3805 2.00000 26 -19.3796 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14.97210 1.97722 6.16025 0.002947 0.004899 0.001847 24.73779 5.95686 6.08138 0.002947 -0.004899 0.001847 13.44767 5.95686 2.92520 -0.002947 -0.004899 -0.001847 22.23009 3.13963 2.49460 0.010375 -0.004314 0.000142 15.95536 3.13963 6.51198 -0.010375 -0.004314 -0.000142 6.18967 4.79445 6.59085 -0.010375 0.004314 -0.000142 12.46440 4.79445 2.57347 0.010375 0.004314 0.000142 12.97242 -0.00000 7.55668 -0.000129 0.000000 -0.000724 5.68165 -0.00000 1.60764 0.000129 -0.000000 0.000724 12.01650 -0.00000 8.84084 -0.001832 -0.000000 0.009265 6.63757 -0.00000 0.32347 0.001832 0.000000 -0.009265 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9460051358 eV energy without entropy= -675.9460051358 energy(sigma->0) = -675.94600514 d Force =-0.1570343E-05[-0.778E-05, 0.464E-05] d Energy = 0.6923365E-06-0.226E-05 d Force = 0.6667509E-01[ 0.667E-01, 0.667E-01] d Ewald = 0.4347439E-01 0.232E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1571377E-03 (-0.3915412E-02) number of electron 559.9999938 magnetization augmentation part 35.0289608 magnetization free energy = -0.675946158245E+03 energy without entropy= -0.675946158245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6740866E-04 (-0.9167827E-04) number of electron 559.9999938 magnetization augmentation part 35.0290826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 1.0576 free energy = -0.675946225653E+03 energy without entropy= -0.675946225653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1010844E-04 (-0.2740687E-05) number of electron 559.9999938 magnetization augmentation part 35.0293116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 1.1033 1.8433 free energy = -0.675946215545E+03 energy without entropy= -0.675946215545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3420901E-05 (-0.1199742E-05) number of electron 559.9999938 magnetization augmentation part 35.0293116 magnetization free energy = -0.675946212124E+03 energy without entropy= -0.675946212124E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0232 2 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9.11124 6.47557 6.59938 0.000885 -0.005163 -0.009532 3.68184 1.97731 3.00381 -0.002964 0.009193 -0.000777 14.97156 1.97731 6.16012 0.002964 0.009193 0.000777 24.73698 5.95694 6.08108 0.002964 -0.009193 0.000777 13.44726 5.95694 2.92477 -0.002964 -0.009193 -0.000777 22.22983 3.14003 2.49412 0.007205 -0.003368 -0.001346 15.95441 3.14003 6.51173 -0.007205 -0.003368 0.001346 6.18899 4.79422 6.59077 -0.007205 0.003368 0.001346 12.46441 4.79422 2.57316 0.007205 0.003368 -0.001346 12.97188 -0.00000 7.55662 0.007818 0.000000 -0.001277 5.68152 -0.00000 1.60731 -0.007818 -0.000000 0.001277 12.01600 -0.00000 8.84091 -0.000137 -0.000000 0.008939 6.63740 -0.00000 0.32302 0.000137 0.000000 -0.008939 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9462121241 eV energy without entropy= -675.9462121241 energy(sigma->0) = -675.94621212 d Force = 0.2021171E-03[ 0.366E-04, 0.368E-03] d Energy = 0.2069882E-03-0.487E-05 d Force =-0.8934900E+00[-0.894E+00,-0.893E+00] d Ewald =-0.8805589E+00-0.129E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000207 1 .order -0.000205 -0.000375 -0.000035 (g-gl).g = 0.403E-03 g.g = 0.740E-03 gl.gl = 0.135E-02 g(Force) = 0.709E-03 g(Stress)= 0.311E-04 ortho = 0.109E-03 gamma = 0.29800 trial = 0.48550 opt step = 0.53489 (harmonic = 0.53489) maximal distance =0.00074466 next E = -675.946212 (d E = -0.00021) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2321598E-05 (-0.4029708E-04) number of electron 559.9999938 magnetization augmentation part 35.0293002 magnetization free energy = -0.675946213223E+03 energy without entropy= -0.675946213223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.5479815E-06 (-0.1017984E-05) number of electron 559.9999938 magnetization augmentation part 35.0293002 magnetization free energy = -0.675946213771E+03 energy without entropy= -0.675946213771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0231 2 -35.0231 3 -34.7962 4 -34.7962 5 -34.5081 6 -34.5081 7 -34.5081 8 -34.5081 9 -38.4718 10 -39.4550 11 -38.5151 12 -38.5151 13 -38.5043 14 -38.5043 15 -38.5043 16 -38.5043 17 -94.7414 18 -94.7414 19 -94.7414 20 -94.7414 21 -94.5732 22 -94.5732 23 -94.5732 24 -94.5732 25 -93.6709 26 -93.6709 27 -93.5744 28 -93.5744 29 -92.9602 30 -92.9602 31 -92.9602 32 -92.9602 33 -74.1961 34 -74.1961 35 -74.1961 36 -74.1961 37 -74.2601 38 -74.2601 39 -74.2601 40 -74.2601 41 -74.3261 42 -74.3261 43 -74.3261 44 -74.3261 45 -74.4882 46 -74.4882 47 -74.4882 48 -74.4882 49 -74.3681 50 -74.3682 51 -74.3681 52 -74.3682 53 -74.2861 54 -74.2861 55 -74.2861 56 -74.2861 57 -74.4105 58 -74.4105 59 -74.4105 60 -74.4105 61 -73.9589 62 -73.9589 63 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0.00000 303 7.9951 0.00000 304 8.0249 0.00000 305 8.0670 0.00000 306 8.1384 0.00000 307 8.1427 0.00000 308 8.2176 0.00000 309 8.2673 0.00000 310 8.2719 0.00000 311 8.3266 0.00000 312 8.3553 0.00000 313 8.3813 0.00000 314 8.4171 0.00000 315 8.4566 0.00000 316 8.4577 0.00000 317 8.4737 0.00000 318 8.5464 0.00000 319 8.5524 0.00000 320 8.5817 0.00000 321 8.5908 0.00000 322 8.6206 0.00000 323 8.6631 0.00000 324 8.6980 0.00000 325 8.7032 0.00000 326 8.7469 0.00000 327 8.8436 0.00000 328 8.8668 0.00000 329 8.8682 0.00000 330 8.9497 0.00000 331 8.9563 0.00000 332 8.9627 0.00000 333 8.9783 0.00000 334 8.9972 0.00000 335 9.0699 0.00000 336 9.0817 0.00000 337 9.0873 0.00000 338 9.0993 0.00000 339 9.1257 0.00000 340 9.1804 0.00000 341 9.1912 0.00000 342 9.2109 0.00000 343 9.2278 0.00000 344 9.2619 0.00000 345 9.3276 0.00000 346 9.3412 0.00000 347 9.3768 0.00000 348 9.3919 0.00000 349 9.4414 0.00000 350 9.4781 0.00000 351 9.4922 0.00000 352 9.5608 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -27.7582 2.00000 2 -27.7582 2.00000 3 -27.5429 2.00000 4 -27.5429 2.00000 5 -27.2563 2.00000 6 -27.2563 2.00000 7 -27.2472 2.00000 8 -27.2472 2.00000 9 -23.2900 2.00000 10 -23.2808 2.00000 11 -23.2299 2.00000 12 -23.2241 2.00000 13 -23.0837 2.00000 14 -23.0736 2.00000 15 -23.0208 2.00000 16 -23.0148 2.00000 17 -20.0955 2.00000 18 -20.0819 2.00000 19 -19.5586 2.00000 20 -19.5540 2.00000 21 -19.5170 2.00000 22 -19.5064 2.00000 23 -19.4593 2.00000 24 -19.4592 2.00000 25 -19.3905 2.00000 26 -19.3883 2.00000 27 -19.3573 2.00000 28 -19.3389 2.00000 29 -19.3232 2.00000 30 -19.2971 2.00000 31 -19.2943 2.00000 32 -19.2886 2.00000 33 -19.2835 2.00000 34 -19.2686 2.00000 35 -19.2559 2.00000 36 -19.2045 2.00000 37 -19.0936 2.00000 38 -19.0624 2.00000 39 -19.0269 2.00000 40 -19.0198 2.00000 41 -19.0035 2.00000 42 -18.9917 2.00000 43 -18.9858 2.00000 44 -18.9825 2.00000 45 -18.9558 2.00000 46 -18.9515 2.00000 47 -18.9182 2.00000 48 -18.8911 2.00000 49 -18.8896 2.00000 50 -18.8756 2.00000 51 -18.8476 2.00000 52 -18.8320 2.00000 53 -18.8102 2.00000 54 -18.8006 2.00000 55 -18.7765 2.00000 56 -18.7728 2.00000 57 -18.7704 2.00000 58 -18.7680 2.00000 59 -18.7186 2.00000 60 -18.6969 2.00000 61 -18.6872 2.00000 62 -18.6616 2.00000 63 -13.3878 2.00000 64 -13.3872 2.00000 65 -13.1471 2.00000 66 -13.1454 2.00000 67 -12.7866 2.00000 68 -12.7859 2.00000 69 -12.6197 2.00000 70 -12.6191 2.00000 71 -11.3120 2.00000 72 -11.3113 2.00000 73 -11.2653 2.00000 74 -11.2642 2.00000 75 -11.2370 2.00000 76 -11.2369 2.00000 77 -11.1027 2.00000 78 -11.1027 2.00000 79 -11.0442 2.00000 80 -11.0432 2.00000 81 -11.0392 2.00000 82 -11.0389 2.00000 83 -10.8661 2.00000 84 -10.8656 2.00000 85 -10.8186 2.00000 86 -10.8183 2.00000 87 -10.7875 2.00000 88 -10.7875 2.00000 89 -10.7633 2.00000 90 -10.7626 2.00000 91 -10.7586 2.00000 92 -10.7583 2.00000 93 -10.7432 2.00000 94 -10.7431 2.00000 95 -9.2579 2.00000 96 -9.1968 2.00000 97 -9.0533 2.00000 98 -8.9633 2.00000 99 -8.8287 2.00000 100 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0.32297 -0.000052 0.000000 -0.008893 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9462137714 eV energy without entropy= -675.9462137714 energy(sigma->0) = -675.94621377 d Force = 0.2202580E-05[ 0.680E-06, 0.373E-05] d Energy = 0.1647284E-05 0.555E-06 d Force =-0.9092035E-01[-0.909E-01,-0.909E-01] d Ewald =-0.8960721E-01-0.131E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1477672E-03 (-0.2912304E-02) number of electron 559.9999939 magnetization augmentation part 35.0298972 magnetization free energy = -0.675946360991E+03 energy without entropy= -0.675946360991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5219722E-04 (-0.6240331E-04) number of electron 559.9999939 magnetization augmentation part 35.0293837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 1.0367 free energy = -0.675946413188E+03 energy without entropy= -0.675946413188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.5519069E-05 (-0.1260849E-05) number of electron 559.9999939 magnetization augmentation part 35.0293837 magnetization free energy = -0.675946407669E+03 energy without entropy= -0.675946407669E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0231 2 -35.0231 3 -34.7963 4 -34.7963 5 -34.5081 6 -34.5081 7 -34.5081 8 -34.5081 9 -38.4713 10 -39.4554 11 -38.5153 12 -38.5153 13 -38.5042 14 -38.5042 15 -38.5042 16 -38.5042 17 -94.7413 18 -94.7413 19 -94.7413 20 -94.7413 21 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0.543E-11 -.244E+01 0.172E-03 -.166E-07 0.508E-03 0.122E+02 -.113E-05 -.775E+02 -.125E+02 0.104E-06 0.855E+02 0.281E+00 0.179E-10 -.802E+01 -.212E-03 -.141E-06 -.254E-03 -.122E+02 0.113E-05 0.775E+02 0.125E+02 -.104E-06 -.855E+02 -.281E+00 -.179E-10 0.802E+01 0.212E-03 0.141E-06 0.254E-03 ----------------------------------------------------------------------------------------------- -.157E-10 0.438E-10 0.125E-09 0.711E-13 0.206E-12 0.455E-12 -.178E-14 -.295E-13 0.160E-13 0.489E-11 -.118E-10 0.218E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21355 -0.00000 3.85305 0.000930 -0.000000 0.000645 5.43966 -0.00000 5.31050 -0.000930 0.000000 -0.000645 2.85750 -0.00000 8.48541 -0.000276 -0.000000 0.002023 15.79572 -0.00000 0.67814 0.000276 0.000000 -0.002023 22.57796 4.91226 7.71595 -0.000183 0.003501 -0.000516 15.60607 4.91226 1.28920 0.000183 0.003501 0.000516 5.84066 3.02216 1.36840 0.000183 -0.003501 0.000516 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-0.000000 0.001565 1.98628 -0.00000 5.36402 0.004567 0.000000 -0.004075 16.66693 -0.00000 3.79954 -0.004567 -0.000000 0.004075 23.01142 6.19741 1.12183 0.003013 0.001428 -0.001026 15.17261 6.19741 7.88332 -0.003013 0.001428 0.001026 5.40720 1.73701 7.96252 -0.003013 -0.001428 0.001026 13.24601 1.73701 1.20103 0.003013 -0.001428 -0.001026 20.10563 3.77542 8.41815 -0.000536 -0.000571 -0.002393 18.07840 3.77542 0.58700 0.000536 -0.000571 0.002393 8.31299 4.15900 0.66620 0.000536 0.000571 0.002393 10.34022 4.15900 8.49735 -0.000536 0.000571 -0.002393 20.61884 4.15963 3.75233 0.000301 -0.002708 -0.000324 17.56519 4.15963 5.25282 -0.000301 -0.002708 0.000324 7.79978 3.77480 5.33202 -0.000301 0.002708 0.000324 10.85343 3.77480 3.83153 0.000301 0.002708 -0.000324 20.42140 5.07147 5.98454 -0.000584 -0.003230 0.004216 17.76262 5.07147 3.02061 0.000584 -0.003230 -0.004216 7.99721 2.86295 3.09981 0.000584 0.003230 -0.004216 10.65600 2.86295 6.06374 -0.000584 0.003230 0.004216 20.54690 6.56388 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3.39002 0.001403 -0.002035 -0.004652 12.69627 5.96414 5.61513 -0.001403 -0.002035 0.004652 20.90792 5.72932 0.97443 -0.008389 0.000521 0.001399 17.27611 5.72932 8.03072 0.008389 0.000521 -0.001399 7.51070 2.20510 8.10992 0.008389 -0.000521 -0.001399 11.14251 2.20510 1.05363 -0.008389 -0.000521 0.001399 20.23146 6.24125 2.26626 0.000080 -0.002582 0.005664 17.95257 6.24125 6.73889 -0.000080 -0.002582 -0.005664 8.18716 1.69317 6.81809 -0.000080 0.002582 -0.005664 10.46605 1.69317 2.34546 0.000080 0.002582 0.005664 20.12262 1.75072 5.60909 -0.008148 0.001608 0.003592 18.06140 1.75072 3.39606 0.008148 0.001608 -0.003592 8.29599 6.18370 3.47526 0.008148 -0.001608 -0.003592 10.35722 6.18370 5.68829 -0.008148 -0.001608 0.003592 18.87611 1.45874 6.51948 -0.000912 0.007842 -0.008549 19.30791 1.45874 2.48567 0.000912 0.007842 0.008549 9.54251 6.47568 2.56487 0.000912 -0.007842 0.008549 9.11071 6.47568 6.59868 -0.000912 -0.007842 -0.008549 3.68175 1.97753 3.00359 -0.001267 0.005365 -0.000342 14.97146 1.97753 6.15997 0.001267 0.005365 0.000342 24.73687 5.95689 6.08076 0.001267 -0.005365 0.000342 13.44716 5.95689 2.92438 -0.001267 -0.005365 -0.000342 22.23016 3.14031 2.49365 0.005598 -0.001950 -0.001982 15.95387 3.14031 6.51149 -0.005598 -0.001950 0.001982 6.18846 4.79411 6.59070 -0.005598 0.001950 0.001982 12.46475 4.79411 2.57286 0.005598 0.001950 -0.001982 12.97182 -0.00000 7.55651 0.004651 -0.000000 0.000998 5.68140 -0.00000 1.60705 -0.004651 0.000000 -0.000998 12.01582 -0.00000 8.84104 0.001037 -0.000000 0.004808 6.63740 -0.00000 0.32251 -0.001037 0.000000 -0.004808 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9464076687 eV energy without entropy= -675.9464076687 energy(sigma->0) = -675.94640767 d Force = 0.1914190E-03[ 0.149E-03, 0.234E-03] d Energy = 0.1938974E-03-0.248E-05 d Force =-0.4608801E+00[-0.461E+00,-0.461E+00] d Ewald =-0.5856130E+00 0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000194 1 .order -0.000194 -0.000236 -0.000151 (g-gl).g = 0.792E-03 g.g = 0.759E-03 gl.gl = 0.740E-03 g(Force) = 0.746E-03 g(Stress)= 0.124E-04 ortho = 0.812E-05 gamma = 1.06977 trial = 0.30767 opt step = 0.85521 (harmonic = 0.85521) maximal distance =0.00126101 next E = -675.946542 (d E = -0.00033) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3233791E-04 (-0.9130597E-02) number of electron 559.9999940 magnetization augmentation part 35.0304689 magnetization free energy = -0.675946380850E+03 energy without entropy= -0.675946380850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1560709E-03 (-0.1916023E-03) number of electron 559.9999940 magnetization augmentation part 35.0295749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 1.0535 free energy = -0.675946536921E+03 energy without entropy= -0.675946536921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1605297E-04 (-0.4512305E-05) number of electron 559.9999940 magnetization augmentation part 35.0295218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 1.0634 1.8223 free energy = -0.675946520868E+03 energy without entropy= -0.675946520868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2641857E-05 (-0.2865387E-05) number of electron 559.9999940 magnetization augmentation part 35.0295218 magnetization free energy = -0.675946518226E+03 energy without entropy= -0.675946518226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0227 2 -35.0227 3 -34.7952 4 -34.7952 5 -34.5072 6 -34.5072 7 -34.5072 8 -34.5072 9 -38.4714 10 -39.4557 11 -38.5150 12 -38.5150 13 -38.5043 14 -38.5043 15 -38.5043 16 -38.5043 17 -94.7409 18 -94.7409 19 -94.7409 20 -94.7409 21 -94.5726 22 -94.5726 23 -94.5726 24 -94.5726 25 -93.6709 26 -93.6709 27 -93.5772 28 -93.5772 29 -92.9590 30 -92.9590 31 -92.9590 32 -92.9590 33 -74.1991 34 -74.1992 35 -74.1991 36 -74.1992 37 -74.2606 38 -74.2606 39 -74.2606 40 -74.2606 41 -74.3260 42 -74.3260 43 -74.3260 44 -74.3260 45 -74.4906 46 -74.4906 47 -74.4906 48 -74.4906 49 -74.3679 50 -74.3679 51 -74.3679 52 -74.3679 53 -74.2870 54 -74.2869 55 -74.2870 56 -74.2869 57 -74.4076 58 -74.4076 59 -74.4076 60 -74.4076 61 -73.9548 62 -73.9548 63 -73.9548 64 -73.9548 65 -75.4179 66 -75.4179 67 -74.3593 68 -74.3593 69 -74.8764 70 -74.8764 71 -74.8764 72 -74.8764 73 -74.5099 74 -74.5100 75 -74.5099 76 -74.5100 77 -74.6453 78 -74.6453 79 -74.6453 80 -74.6453 81 -74.6582 82 -74.6582 83 -74.6582 84 -74.6582 85 -74.6727 86 -74.6727 87 -38.6226 88 -38.6226 89 -38.8318 90 -38.8318 91 -37.3935 92 -37.3935 93 -38.4065 94 -38.4065 95 -37.8980 96 -37.8980 97 -37.8980 98 -37.8980 99 -38.4745 100 -38.4746 101 -38.4745 102 -38.4746 103 -37.8915 104 -37.8914 105 -37.8915 106 -37.8914 107 -38.0661 108 -38.0662 109 -38.0661 110 -38.0662 111 -38.3190 112 -38.3191 113 -38.3190 114 -38.3191 115 -38.2031 116 -38.2031 117 -38.2031 118 -38.2031 119 -38.1797 120 -38.1797 121 -38.1797 122 -38.1797 123 -37.8087 124 -37.8089 125 -37.8087 126 -37.8089 127 -38.1329 128 -38.1329 129 -38.2067 130 -38.2067 E-fermi : 0.1212 XC(G=0): -8.8162 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0.115E-13 0.888E-14 0.882E-11 -.118E-10 0.213E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21361 -0.00000 3.85289 0.001048 -0.000000 0.000410 5.43940 -0.00000 5.31005 -0.001048 0.000000 -0.000410 2.85730 -0.00000 8.48527 -0.000367 -0.000000 0.002404 15.79571 -0.00000 0.67768 0.000367 0.000000 -0.002404 22.57779 4.91259 7.71521 -0.000243 0.003265 -0.000187 15.60607 4.91259 1.28882 0.000243 0.003265 0.000187 5.84064 3.02211 1.36828 0.000243 -0.003265 0.000187 12.81236 3.02211 7.79466 -0.000243 -0.003265 -0.000187 9.32650 -0.00000 4.58147 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.44379 3.96735 4.62120 0.000000 -0.000000 0.000000 14.20921 3.96735 4.54174 0.000000 -0.000000 0.000000 19.31182 3.98312 2.16625 0.000587 0.007842 -0.003340 18.87204 3.98312 6.83778 -0.000587 0.007842 0.003340 9.10661 3.95158 6.91724 -0.000587 -0.007842 0.003340 9.54639 3.95158 2.24570 0.000587 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0.000000 -0.005006 12.01558 -0.00000 8.84125 0.002677 0.000000 -0.002848 6.63742 -0.00000 0.32170 -0.002677 -0.000000 0.002848 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9465182260 eV energy without entropy= -675.9465182260 energy(sigma->0) = -675.94651823 d Force = 0.9567148E-04[-0.733E-04, 0.265E-03] d Energy = 0.1105573E-03-0.149E-04 d Force =-0.8204086E+00[-0.821E+00,-0.820E+00] d Ewald =-0.1042376E+01 0.222E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6829621E-04 (-0.4151831E-02) number of electron 559.9999941 magnetization augmentation part 35.0314207 magnetization free energy = -0.675946589164E+03 energy without entropy= -0.675946589164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7159937E-04 (-0.9577121E-04) number of electron 559.9999941 magnetization augmentation part 35.0299304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.675946660763E+03 energy without entropy= -0.675946660763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9685493E-05 (-0.2708919E-05) number of electron 559.9999941 magnetization augmentation part 35.0299304 magnetization free energy = -0.675946651078E+03 energy without entropy= -0.675946651078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0231 2 -35.0231 3 -34.7959 4 -34.7959 5 -34.5077 6 -34.5077 7 -34.5077 8 -34.5077 9 -38.4717 10 -39.4577 11 -38.5154 12 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0.699E+01 0.532E-11 -.244E+01 0.136E-03 0.901E-08 0.487E-03 0.123E+02 -.108E-05 -.775E+02 -.125E+02 0.104E-06 0.855E+02 0.282E+00 0.175E-10 -.801E+01 0.172E-04 -.167E-06 -.166E-03 -.123E+02 0.108E-05 0.775E+02 0.125E+02 -.104E-06 -.855E+02 -.282E+00 -.175E-10 0.801E+01 -.172E-04 0.167E-06 0.166E-03 ----------------------------------------------------------------------------------------------- -.390E-10 0.152E-09 0.137E-09 -.197E-12 0.259E-12 0.711E-13 -.115E-13 0.711E-14 0.355E-14 0.911E-11 -.276E-10 -.252E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21377 -0.00000 3.85287 0.001337 -0.000000 0.000163 5.43925 -0.00000 5.30986 -0.001337 0.000000 -0.000163 2.85718 -0.00000 8.48538 0.000021 -0.000000 0.001830 15.79584 -0.00000 0.67734 -0.000021 0.000000 -0.001830 22.57786 4.91291 7.71486 -0.001296 0.003290 -0.000430 15.60620 4.91291 1.28861 0.001296 0.003290 0.000430 5.84068 3.02206 1.36823 0.001296 -0.003290 0.000430 12.81234 3.02206 7.79449 -0.001296 -0.003290 -0.000430 9.32651 -0.00000 4.58136 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.44375 3.96748 4.62118 -0.000000 0.000000 0.000000 14.20927 3.96748 4.54155 -0.000000 0.000000 0.000000 19.31205 3.98304 2.16601 0.000930 0.010918 -0.004785 18.87201 3.98304 6.83746 -0.000930 0.010918 0.004785 9.10649 3.95192 6.91709 -0.000930 -0.010918 0.004785 9.54653 3.95192 2.24564 0.000930 -0.010918 -0.004785 21.00071 5.26310 4.64079 0.002307 -0.001961 0.008753 17.18335 5.26310 4.36268 -0.002307 -0.001961 -0.008753 7.41783 2.67187 4.44231 -0.002307 0.001961 -0.008753 11.23519 2.67187 4.72041 0.002307 0.001961 0.008753 16.72645 2.68241 9.03249 0.002939 0.007358 -0.001275 21.45761 2.68241 -0.02902 -0.002939 0.007358 0.001275 11.69209 5.25255 0.05061 -0.002939 -0.007358 0.001275 6.96093 5.25255 9.11211 0.002939 -0.007358 -0.001275 3.89072 -0.00000 2.40948 -0.001442 0.000000 -0.002405 14.76230 -0.00000 6.75324 0.001442 -0.000000 0.002405 1.98628 -0.00000 5.36374 -0.001540 0.000000 -0.003551 16.66674 -0.00000 3.79899 0.001540 -0.000000 0.003551 23.01243 6.19788 1.12119 0.002895 0.000161 0.000232 15.17162 6.19788 7.88228 -0.002895 0.000161 -0.000232 5.40610 1.73709 7.96190 -0.002895 -0.000161 -0.000232 13.24692 1.73709 1.20082 0.002895 -0.000161 0.000232 20.10508 3.77571 8.41712 -0.003036 -0.001526 -0.010009 18.07898 3.77571 0.58635 0.003036 -0.001526 0.010009 8.31346 4.15926 0.66597 0.003036 0.001526 0.010009 10.33956 4.15926 8.49675 -0.003036 0.001526 -0.010009 20.61900 4.15988 3.75105 0.004115 0.002410 0.004334 17.56506 4.15988 5.25242 -0.004115 0.002410 -0.004334 7.79954 3.77509 5.33204 -0.004115 -0.002410 -0.004334 10.85348 3.77509 3.83068 0.004115 -0.002410 0.004334 20.42151 5.07161 5.98342 -0.003743 -0.004198 0.002580 17.76254 5.07161 3.02005 0.003743 -0.004198 -0.002580 7.99702 2.86336 3.09967 0.003743 0.004198 -0.002580 10.65599 2.86336 6.06305 -0.003743 0.004198 0.002580 20.54670 6.56418 4.05130 0.000459 0.003222 -0.006691 17.63736 6.56418 4.95217 -0.000459 0.003222 0.006691 7.87184 1.37078 5.03180 -0.000459 -0.003222 0.006691 10.78118 1.37078 4.13093 0.000459 -0.003222 -0.006691 20.05679 1.36332 8.81190 0.008712 0.007179 -0.001652 18.12727 1.36332 0.19157 -0.008712 0.007179 0.001652 8.36175 6.57164 0.27120 -0.008712 -0.007179 0.001652 10.29127 6.57164 8.89152 0.008712 -0.007179 -0.001652 20.94086 2.92705 1.35026 0.000931 -0.004258 0.005702 17.24320 2.92705 7.65321 -0.000931 -0.004258 -0.005702 7.47768 5.00791 7.73283 -0.000931 0.004258 -0.005702 11.17534 5.00791 1.42989 0.000931 0.004258 0.005702 22.48270 5.36230 4.75829 -0.000448 -0.002698 -0.002303 15.70136 5.36230 4.24518 0.000448 -0.002698 0.002303 5.93584 2.57267 4.32481 0.000448 0.002698 0.002303 12.71718 2.57267 4.83792 -0.000448 0.002698 -0.002303 3.39345 2.62906 0.11592 0.004306 -0.003353 -0.001253 15.25957 2.62906 9.04681 -0.004306 -0.003353 0.001253 25.02508 5.30590 8.96718 -0.004306 0.003353 0.001253 13.15897 5.30590 0.03629 0.004306 0.003353 -0.001253 0.82866 -0.00000 2.33451 -0.002332 -0.000000 0.005642 17.82436 -0.00000 6.82822 0.002332 0.000000 -0.005642 9.81776 -0.00000 6.55296 0.000011 -0.000000 0.008086 8.83526 -0.00000 2.60976 -0.000011 0.000000 -0.008086 3.47146 2.73398 6.00165 0.003571 0.004444 0.000222 15.18156 2.73398 3.16107 -0.003571 0.004444 -0.000222 24.94708 5.20099 3.08145 -0.003571 -0.004444 -0.000222 13.23698 5.20099 5.92202 0.003571 -0.004444 0.000222 20.02533 5.78968 1.41086 -0.007722 -0.000794 0.003719 18.15873 5.78968 7.59260 0.007722 -0.000794 -0.003719 8.39321 2.14528 7.67223 0.007722 0.000794 -0.003719 10.25981 2.14528 1.49049 -0.007722 0.000794 0.003719 19.34327 2.17072 6.02672 0.000216 -0.007963 -0.001415 18.84078 2.17072 2.97675 -0.000216 -0.007963 0.001415 9.07526 5.76425 3.05638 -0.000216 0.007963 0.001415 9.57775 5.76425 6.10635 0.000216 0.007963 -0.001415 3.56156 2.95414 3.10839 0.001715 0.001973 -0.004307 15.09146 2.95414 6.05433 -0.001715 0.001973 0.004307 24.85698 4.98083 5.97471 -0.001715 -0.001973 0.004307 13.32708 4.98083 3.02876 0.001715 -0.001973 -0.004307 12.02584 -0.00000 7.85795 0.001458 -0.000000 0.001699 6.62718 -0.00000 1.30478 -0.001458 0.000000 -0.001699 1.78806 -0.00000 2.07074 -0.001022 -0.000000 0.002589 16.86496 -0.00000 7.09198 0.001022 0.000000 -0.002589 0.93144 -0.00000 3.32198 0.009167 -0.000000 0.005812 17.72158 -0.00000 5.84074 -0.009167 0.000000 -0.005812 10.72779 -0.00000 6.97543 -0.001843 0.000000 -0.004806 7.92523 -0.00000 2.18729 0.001843 -0.000000 0.004806 9.21797 -0.00000 7.31885 0.000572 0.000000 -0.000512 9.43505 -0.00000 1.84388 -0.000572 -0.000000 0.000512 4.09340 2.37862 6.71200 -0.006215 0.001756 -0.008580 14.55962 2.37862 2.45073 0.006215 0.001756 0.008580 24.32514 5.55635 2.37110 0.006215 -0.001756 0.008580 13.85892 5.55635 6.63237 -0.006215 -0.001756 -0.008580 2.92964 1.97016 5.69376 -0.003692 -0.006793 0.003259 15.72338 1.97016 3.46896 0.003692 -0.006793 -0.003259 25.48890 5.96480 3.38933 0.003692 0.006793 -0.003259 12.69516 5.96480 5.61414 -0.003692 0.006793 0.003259 20.90766 5.72928 0.97223 -0.001067 0.002220 0.002870 17.27639 5.72928 8.03124 0.001067 0.002220 -0.002870 7.51088 2.20569 8.11087 0.001067 -0.002220 -0.002870 11.14214 2.20569 1.05185 -0.001067 -0.002220 0.002870 20.23248 6.24117 2.26573 0.001922 -0.006998 -0.007829 17.95158 6.24117 6.73774 -0.001922 -0.006998 0.007829 8.18606 1.69379 6.81737 -0.001922 0.006998 0.007829 10.46696 1.69379 2.34536 0.001922 0.006998 -0.007829 20.12129 1.75102 5.60860 0.005141 0.001121 -0.003940 18.06277 1.75102 3.39486 -0.005141 0.001121 0.003940 8.29725 6.18394 3.47449 -0.005141 -0.001121 0.003940 10.35577 6.18394 5.68823 0.005141 -0.001121 -0.003940 18.87491 1.45912 6.51723 -0.012048 -0.000413 0.002041 19.30915 1.45912 2.48624 0.012048 -0.000413 -0.002041 9.54363 6.47584 2.56587 0.012048 0.000413 -0.002041 9.10939 6.47584 6.59685 -0.012048 0.000413 0.002041 3.68160 1.97814 3.00305 0.002829 -0.001754 0.001253 14.97142 1.97814 6.15967 -0.002829 -0.001754 -0.001253 24.73694 5.95682 6.08005 -0.002829 0.001754 -0.001253 13.44712 5.95682 2.92342 0.002829 0.001754 0.001253 22.23144 3.14106 2.49242 -0.001493 0.002388 -0.005068 15.95262 3.14106 6.51105 0.001493 0.002388 0.005068 6.18710 4.79391 6.59068 0.001493 -0.002388 0.005068 12.46592 4.79391 2.57204 -0.001493 -0.002388 -0.005068 12.97185 -0.00000 7.55641 -0.006324 -0.000000 0.007030 5.68117 -0.00000 1.60632 0.006324 0.000000 -0.007030 12.01558 -0.00000 8.84151 0.003401 0.000000 -0.003822 6.63744 -0.00000 0.32122 -0.003401 -0.000000 0.003822 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9466510779 eV energy without entropy= -675.9466510779 energy(sigma->0) = -675.94665108 d Force = 0.1112549E-03[ 0.311E-04, 0.191E-03] d Energy = 0.1328519E-03-0.216E-04 d Force = 0.1900204E+00[ 0.190E+00, 0.190E+00] d Ewald =-0.2335065E+00 0.424E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000133 1 .order -0.000116 -0.000196 -0.000035 (g-gl).g = 0.761E-03 g.g = 0.677E-03 gl.gl = 0.759E-03 g(Force) = 0.666E-03 g(Stress)= 0.109E-04 ortho =-0.132E-03 gamma = 1.00257 trial = 0.36004 opt step = 0.43915 (harmonic = 0.43915) maximal distance =0.00076021 next E = -675.946638 (d E = -0.00012) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 19.4 % volume of typ 2: 5.8 % volume of typ 3: 2.5 % volume of typ 4: 2.3 % volume of typ 5: 6.1 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.052 6.056 0.278 8.386 2 2.052 6.056 0.278 8.386 3 2.066 6.085 0.316 8.467 4 2.066 6.085 0.316 8.467 5 2.057 6.077 0.306 8.440 6 2.057 6.077 0.306 8.440 7 2.057 6.077 0.306 8.440 8 2.057 6.077 0.306 8.440 9 0.270 0.430 0.297 0.996 10 0.255 0.386 0.261 0.901 11 0.273 0.427 0.286 0.985 12 0.273 0.427 0.286 0.985 13 0.262 0.406 0.274 0.943 14 0.262 0.406 0.274 0.943 15 0.262 0.406 0.274 0.943 16 0.262 0.406 0.274 0.943 17 1.049 1.916 0.843 3.809 18 1.049 1.916 0.843 3.809 19 1.049 1.916 0.843 3.809 20 1.049 1.916 0.843 3.809 21 1.049 1.912 0.839 3.800 22 1.049 1.912 0.839 3.800 23 1.049 1.912 0.839 3.800 24 1.049 1.912 0.839 3.800 25 1.319 2.866 0.005 4.190 26 1.319 2.866 0.005 4.190 27 1.319 2.850 0.003 4.172 28 1.319 2.850 0.003 4.172 29 1.318 2.868 0.003 4.190 30 1.318 2.868 0.003 4.189 31 1.318 2.868 0.003 4.190 32 1.318 2.868 0.003 4.189 33 1.262 2.940 0.015 4.218 34 1.262 2.940 0.015 4.218 35 1.262 2.940 0.015 4.218 36 1.262 2.940 0.015 4.218 37 1.266 2.935 0.017 4.218 38 1.266 2.935 0.017 4.218 39 1.266 2.935 0.017 4.218 40 1.266 2.935 0.017 4.218 41 1.263 2.934 0.016 4.213 42 1.263 2.934 0.016 4.213 43 1.263 2.934 0.016 4.213 44 1.263 2.934 0.016 4.213 45 1.260 2.936 0.014 4.211 46 1.260 2.936 0.014 4.211 47 1.260 2.936 0.014 4.211 48 1.260 2.936 0.014 4.211 49 1.256 2.943 0.014 4.213 50 1.256 2.943 0.014 4.213 51 1.256 2.943 0.014 4.213 52 1.256 2.943 0.014 4.213 53 1.262 2.931 0.015 4.207 54 1.262 2.931 0.015 4.207 55 1.262 2.931 0.015 4.207 56 1.262 2.931 0.015 4.207 57 1.261 2.934 0.015 4.210 58 1.261 2.934 0.015 4.210 59 1.261 2.934 0.015 4.210 60 1.261 2.934 0.015 4.210 61 1.271 2.907 0.018 4.196 62 1.271 2.907 0.018 4.196 63 1.271 2.907 0.018 4.196 64 1.271 2.907 0.018 4.196 65 1.241 2.962 0.013 4.216 66 1.241 2.962 0.013 4.216 67 1.233 3.002 0.012 4.247 68 1.233 3.002 0.012 4.247 69 1.240 2.975 0.012 4.227 70 1.240 2.975 0.012 4.227 71 1.240 2.975 0.012 4.227 72 1.240 2.975 0.012 4.227 73 1.245 2.969 0.014 4.227 74 1.245 2.969 0.014 4.227 75 1.245 2.969 0.014 4.227 76 1.245 2.969 0.014 4.227 77 1.236 2.993 0.013 4.242 78 1.236 2.993 0.013 4.242 79 1.236 2.993 0.013 4.242 80 1.236 2.993 0.013 4.242 81 1.234 2.997 0.012 4.243 82 1.234 2.997 0.012 4.243 83 1.234 2.997 0.012 4.243 84 1.234 2.997 0.012 4.243 85 1.240 2.971 0.012 4.224 86 1.240 2.971 0.012 4.224 87 0.145 0.006 0.000 0.151 88 0.145 0.006 0.000 0.151 89 0.146 0.006 0.000 0.151 90 0.146 0.006 0.000 0.151 91 0.139 0.006 0.000 0.146 92 0.139 0.006 0.000 0.146 93 0.154 0.006 0.000 0.160 94 0.154 0.006 0.000 0.160 95 0.141 0.006 0.000 0.147 96 0.141 0.006 0.000 0.147 97 0.141 0.006 0.000 0.147 98 0.141 0.006 0.000 0.147 99 0.148 0.006 0.000 0.155 100 0.148 0.006 0.000 0.155 101 0.148 0.006 0.000 0.155 102 0.148 0.006 0.000 0.155 103 0.148 0.006 0.000 0.154 104 0.148 0.006 0.000 0.154 105 0.148 0.006 0.000 0.154 106 0.148 0.006 0.000 0.154 107 0.149 0.006 0.000 0.155 108 0.149 0.006 0.000 0.155 109 0.149 0.006 0.000 0.155 110 0.149 0.006 0.000 0.155 111 0.150 0.006 0.000 0.157 112 0.150 0.006 0.000 0.157 113 0.150 0.006 0.000 0.157 114 0.150 0.006 0.000 0.157 115 0.149 0.006 0.000 0.155 116 0.149 0.006 0.000 0.155 117 0.149 0.006 0.000 0.155 118 0.149 0.006 0.000 0.155 119 0.147 0.006 0.000 0.154 120 0.147 0.006 0.000 0.154 121 0.147 0.006 0.000 0.154 122 0.147 0.006 0.000 0.154 123 0.143 0.006 0.000 0.149 124 0.143 0.006 0.000 0.149 125 0.143 0.006 0.000 0.149 126 0.143 0.006 0.000 0.149 127 0.146 0.006 0.000 0.153 128 0.146 0.006 0.000 0.153 129 0.148 0.006 0.000 0.154 130 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 111.64 249.81 12.18 373.63 total amount of memory used by VASP MPI-rank0 265497. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 153753. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 28925. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 25935.709 User time (sec): 25924.947 System time (sec): 10.763 Elapsed time (sec): 26000.579 Maximum memory used (kb): 345992. Average memory used (kb): N/A Minor page faults: 779168 Major page faults: 0 Voluntary context switches: 3188