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 2023.03.12 08:03:17 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_450_noD2_0.04_e4 PREC = Normal ENCUT = 450 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 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= 0.0026 (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= 0.0033 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0057 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0389 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0045 (will be added to EATOM!!) POSCAR: kainite_222_450_noD2_0.04_e4 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 0.692 0.000 0.420- 45 2.82 48 2.82 60 2.96 57 2.96 32 3.25 29 3.25 26 3.34 28 3.47 17 3.52 20 3.52 9 3.93 4 4.26 2 0.308 0.000 0.580- 47 2.82 46 2.82 58 2.96 59 2.96 30 3.25 31 3.25 25 3.34 27 3.47 19 3.52 18 3.52 9 3.93 3 4.26 3 0.191 0.000 0.930- 52 2.81 49 2.81 64 2.86 61 2.86 27 3.19 31 3.22 30 3.22 25 3.29 23 3.43 22 3.43 10 3.89 2 4.26 6 4.35 7 4.35 4 0.809 0.000 0.070- 50 2.81 51 2.81 62 2.86 63 2.86 28 3.19 29 3.22 32 3.22 26 3.29 21 3.43 24 3.43 10 3.89 1 4.26 8 4.35 5 4.35 5 0.887 0.613 0.849- 41 2.80 63 2.85 33 2.86 61 2.89 69 2.93 83 2.99 57 3.10 29 3.12 85 3.29 22 3.45 17 3.55 11 3.75 7 3.95 14 3.96 4 4.35 6 0.500 0.613 0.151- 42 2.80 64 2.85 34 2.86 62 2.89 70 2.93 84 2.99 58 3.10 30 3.12 86 3.29 21 3.45 18 3.55 12 3.75 8 3.95 13 3.96 3 4.35 7 0.113 0.387 0.151- 43 2.80 61 2.85 35 2.86 63 2.89 71 2.93 81 2.99 59 3.10 31 3.12 86 3.29 24 3.45 19 3.55 11 3.75 5 3.95 16 3.96 3 4.35 8 0.500 0.387 0.849- 44 2.80 62 2.85 36 2.86 64 2.89 72 2.93 82 2.99 60 3.10 32 3.12 85 3.29 23 3.45 20 3.55 12 3.75 6 3.95 15 3.96 4 4.35 9 0.500 0.000 0.500- 46 2.06 48 2.06 47 2.06 45 2.06 67 2.10 68 2.10 1 3.93 2 3.93 10 0.000 0.000 0.000- 49 2.02 51 2.02 50 2.02 52 2.02 65 2.40 66 2.40 3 3.89 4 3.89 11 0.000 0.500 0.500- 81 2.06 83 2.06 57 2.08 59 2.08 69 2.11 71 2.11 5 3.75 7 3.75 12 0.500 0.500 0.500- 82 2.06 84 2.06 58 2.08 60 2.08 70 2.11 72 2.11 6 3.75 8 3.75 13 0.752 0.496 0.249- 34 2.04 78 2.08 37 2.08 73 2.08 42 2.11 53 2.12 6 3.96 14 0.752 0.496 0.751- 33 2.04 77 2.08 38 2.08 74 2.08 41 2.11 54 2.12 5 3.96 15 0.248 0.504 0.751- 36 2.04 80 2.08 39 2.08 75 2.08 44 2.11 55 2.12 8 3.96 16 0.248 0.504 0.249- 35 2.04 79 2.08 40 2.08 76 2.08 43 2.11 56 2.12 7 3.96 17 0.766 0.662 0.519- 37 1.47 41 1.48 57 1.49 45 1.50 1 3.52 5 3.55 18 0.572 0.662 0.481- 38 1.47 42 1.48 58 1.49 46 1.50 2 3.52 6 3.55 19 0.234 0.338 0.481- 39 1.47 43 1.48 59 1.49 47 1.50 2 3.52 7 3.55 20 0.428 0.338 0.519- 40 1.47 44 1.48 60 1.49 48 1.50 1 3.52 8 3.55 21 0.734 0.334 0.983- 62 1.47 34 1.48 54 1.50 50 1.50 4 3.43 6 3.45 22 0.932 0.334 0.017- 61 1.47 33 1.48 53 1.50 49 1.50 3 3.43 5 3.45 23 0.266 0.666 0.017- 64 1.47 36 1.48 56 1.50 52 1.50 3 3.43 8 3.45 24 0.068 0.666 0.983- 63 1.47 35 1.48 55 1.50 51 1.50 4 3.43 7 3.45 25 0.213 0.000 0.274- 3 3.29 2 3.34 26 0.787 0.000 0.726- 4 3.29 1 3.34 27 0.134 0.000 0.607- 3 3.19 2 3.47 28 0.866 0.000 0.393- 4 3.19 1 3.47 29 0.787 0.785 0.135- 5 3.12 4 3.22 1 3.25 30 0.428 0.785 0.865- 6 3.12 3 3.22 2 3.25 31 0.213 0.215 0.865- 7 3.12 3 3.22 2 3.25 32 0.572 0.215 0.135- 8 3.12 4 3.22 1 3.25 33 0.840 0.461 0.918- 22 1.48 14 2.04 5 2.86 34 0.699 0.461 0.082- 21 1.48 13 2.04 6 2.86 35 0.160 0.539 0.082- 24 1.48 16 2.04 7 2.86 36 0.301 0.539 0.918- 23 1.48 15 2.04 8 2.86 37 0.804 0.535 0.420- 17 1.47 13 2.08 38 0.662 0.535 0.580- 18 1.47 14 2.08 39 0.196 0.465 0.580- 19 1.47 15 2.08 40 0.338 0.465 0.420- 20 1.47 16 2.08 41 0.762 0.629 0.660- 17 1.48 14 2.11 5 2.80 42 0.610 0.629 0.340- 18 1.48 13 2.11 6 2.80 43 0.238 0.371 0.340- 19 1.48 16 2.11 7 2.80 44 0.390 0.371 0.660- 20 1.48 15 2.11 8 2.80 45 0.659 0.827 0.469- 17 1.50 9 2.06 1 2.82 46 0.514 0.827 0.531- 18 1.50 9 2.06 2 2.82 47 0.341 0.173 0.531- 19 1.50 9 2.06 2 2.82 48 0.486 0.173 0.469- 20 1.50 9 2.06 1 2.82 49 0.986 0.170 0.971- 22 1.50 10 2.02 3 2.81 50 0.844 0.170 0.029- 21 1.50 10 2.02 4 2.81 51 0.014 0.830 0.029- 24 1.50 10 2.02 4 2.81 52 0.156 0.830 0.971- 23 1.50 10 2.02 3 2.81 53 0.894 0.371 0.161- 22 1.50 13 2.12 54 0.735 0.371 0.839- 21 1.50 14 2.12 55 0.106 0.629 0.839- 24 1.50 15 2.12 56 0.265 0.629 0.161- 23 1.50 16 2.12 57 0.839 0.667 0.528- 17 1.49 11 2.08 1 2.96 5 3.10 58 0.493 0.667 0.472- 18 1.49 12 2.08 2 2.96 6 3.10 59 0.161 0.333 0.472- 19 1.49 11 2.08 2 2.96 7 3.10 60 0.507 0.333 0.528- 20 1.49 12 2.08 1 2.96 8 3.10 61 0.009 0.329 0.017- 22 1.47 7 2.85 3 2.86 5 2.89 62 0.662 0.329 0.983- 21 1.47 8 2.85 4 2.86 6 2.89 63 0.991 0.671 0.983- 24 1.47 5 2.85 4 2.86 7 2.89 64 0.338 0.671 0.017- 23 1.47 6 2.85 3 2.86 8 2.89 65 0.052 0.000 0.236- 89 0.98 87 0.99 10 2.40 66 0.948 0.000 0.764- 90 0.98 88 0.99 10 2.40 67 0.528 0.000 0.717- 93 0.97 91 1.01 9 2.10 68 0.472 0.000 0.283- 94 0.97 92 1.01 9 2.10 69 0.040 0.347 0.653- 99 0.99 95 1.01 11 2.11 5 2.93 70 0.613 0.347 0.347- 100 0.99 96 1.01 12 2.11 6 2.93 71 0.960 0.653 0.347- 101 0.99 97 1.01 11 2.11 7 2.93 72 0.387 0.653 0.653- 102 0.99 98 1.01 12 2.11 8 2.93 73 0.669 0.719 0.170- 107 0.98 103 0.99 13 2.08 74 0.612 0.719 0.830- 108 0.98 104 0.99 14 2.08 75 0.331 0.281 0.830- 109 0.98 105 0.99 15 2.08 76 0.388 0.281 0.170- 110 0.98 106 0.99 16 2.08 77 0.884 0.269 0.668- 115 0.98 111 0.98 14 2.08 78 0.847 0.269 0.332- 116 0.98 112 0.98 13 2.08 79 0.116 0.731 0.332- 117 0.98 113 0.98 16 2.08 80 0.153 0.731 0.668- 118 0.98 114 0.98 15 2.08 81 0.013 0.368 0.343- 119 0.99 123 0.99 11 2.06 7 2.99 82 0.619 0.368 0.657- 120 0.99 124 0.99 12 2.06 8 2.99 83 0.987 0.632 0.657- 121 0.99 125 0.99 11 2.06 5 2.99 84 0.381 0.632 0.343- 122 0.99 126 0.99 12 2.06 6 2.99 85 0.650 0.000 0.840- 129 0.98 127 0.99 5 3.29 8 3.29 86 0.350 0.000 0.160- 130 0.98 128 0.99 7 3.29 6 3.29 87 0.101 0.000 0.226- 65 0.99 88 0.899 0.000 0.774- 66 0.99 89 0.051 0.000 0.338- 65 0.98 90 0.949 0.000 0.662- 66 0.98 91 0.577 0.000 0.757- 67 1.01 92 0.423 0.000 0.243- 68 1.01 93 0.503 0.000 0.800- 67 0.97 94 0.497 0.000 0.200- 68 0.97 95 0.097 0.304 0.727- 69 1.01 96 0.599 0.304 0.273- 70 1.01 97 0.903 0.696 0.273- 71 1.01 98 0.401 0.696 0.727- 72 1.01 99 0.057 0.254 0.628- 69 0.99 100 0.690 0.254 0.372- 70 0.99 101 0.943 0.746 0.372- 71 0.99 102 0.310 0.746 0.628- 72 0.99 103 0.713 0.728 0.150- 73 0.99 104 0.559 0.728 0.850- 74 0.99 105 0.287 0.272 0.850- 75 0.99 106 0.441 0.272 0.150- 76 0.99 107 0.632 0.787 0.253- 73 0.98 108 0.581 0.787 0.747- 74 0.98 109 0.368 0.213 0.747- 75 0.98 110 0.419 0.213 0.253- 76 0.98 111 0.951 0.218 0.636- 77 0.98 112 0.832 0.218 0.364- 78 0.98 113 0.049 0.782 0.364- 79 0.98 114 0.168 0.782 0.636- 80 0.98 115 0.907 0.190 0.733- 77 0.98 116 0.903 0.190 0.267- 78 0.98 117 0.093 0.810 0.267- 79 0.98 118 0.097 0.810 0.733- 80 0.98 119 0.078 0.249 0.334- 81 0.99 120 0.673 0.249 0.666- 82 0.99 121 0.922 0.751 0.666- 83 0.99 122 0.327 0.751 0.334- 84 0.99 123 0.957 0.390 0.290- 81 0.99 124 0.653 0.390 0.710- 82 0.99 125 0.043 0.610 0.710- 83 0.99 126 0.347 0.610 0.290- 84 0.99 127 0.696 0.000 0.806- 85 0.99 128 0.304 0.000 0.194- 86 0.99 129 0.655 0.000 0.943- 85 0.98 130 0.345 0.000 0.057- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.7314137792 B/A-ratio = 0.8316281369 C/A-ratio = 0.4868160652 COS(beta) = -0.0971822789 Lattice vectors: A1 = ( 9.8655020600, -8.2045994400, -0.0635730800) A2 = ( 9.8655020600, 8.2045994400, -0.0635730700) A3 = ( -0.8718679200, 0.0000000000, 9.5659190000) 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 : 1547.6691 direct lattice vectors reciprocal lattice vectors 19.731004120 0.000000000 -0.127146150 0.050711442 -0.060941427 0.004622000 9.865502060 8.204599440 -0.063573070 0.000000000 0.121882855 0.000000000 -0.871867920 0.000000000 9.565919000 0.000674035 -0.000000000 0.104599220 length of vectors 19.731413779 12.831509046 9.605569217 0.079415809 0.121882855 0.104601392 position of ions in fractional coordinates (direct lattice) 0.691602210 0.000000000 0.419743280 0.308397790 0.000000000 0.580256720 0.190875700 0.000000000 0.929986120 0.809124300 0.000000000 0.070013880 0.886832830 0.612877230 0.848547510 0.500289940 0.612877230 0.151452490 0.113167170 0.387122770 0.151452490 0.499710060 0.387122770 0.848547510 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751977750 0.496201270 0.248977360 0.751820970 0.496201270 0.751022640 0.248022250 0.503798730 0.751022640 0.248179030 0.503798730 0.248977360 0.766122080 0.661958700 0.518880390 0.571919220 0.661958700 0.481119610 0.233877920 0.338041300 0.481119610 0.428080780 0.338041300 0.518880390 0.733748090 0.334304060 0.983274000 0.931947850 0.334304060 0.016726000 0.266251910 0.665695940 0.016726000 0.068052150 0.665695940 0.983274000 0.212875120 0.000000000 0.273511250 0.787124880 0.000000000 0.726488750 0.134434180 0.000000000 0.607257020 0.865565820 0.000000000 0.392742980 0.787061690 0.784839280 0.134563880 0.428099030 0.784839280 0.865436120 0.212938310 0.215160720 0.865436120 0.571900970 0.215160720 0.134563880 0.839902830 0.461419050 0.918253250 0.698678120 0.461419050 0.081746750 0.160097170 0.538580950 0.081746750 0.301321880 0.538580950 0.918253250 0.803787070 0.534632530 0.419921080 0.661580410 0.534632530 0.580078920 0.196212930 0.465367470 0.580078920 0.338419590 0.465367470 0.419921080 0.761517610 0.628543780 0.660053760 0.609938610 0.628543780 0.339946240 0.238482390 0.371456220 0.339946240 0.390061390 0.371456220 0.660053760 0.659265070 0.826843620 0.469087040 0.513891310 0.826843620 0.530912960 0.340734930 0.173156380 0.530912960 0.486108690 0.173156380 0.469087040 0.985983920 0.170227310 0.971469850 0.843788770 0.170227310 0.028530150 0.014016080 0.829772690 0.028530150 0.156211230 0.829772690 0.971469850 0.894051930 0.371113990 0.160500910 0.734834070 0.371113990 0.839499090 0.105948070 0.628886010 0.839499090 0.265165930 0.628886010 0.160500910 0.839435100 0.667243390 0.528234540 0.493321500 0.667243390 0.471765460 0.160564900 0.332756610 0.471765460 0.506678500 0.332756610 0.528234540 0.009118400 0.329122240 0.017458300 0.661759360 0.329122240 0.982541700 0.990881600 0.670877760 0.982541700 0.338240640 0.670877760 0.017458300 0.051707540 0.000000000 0.236462420 0.948292460 0.000000000 0.763537580 0.527719450 0.000000000 0.716754130 0.472280550 0.000000000 0.283245870 0.040440810 0.346864400 0.653071480 0.612694780 0.346864400 0.346928520 0.959559190 0.653135600 0.346928520 0.387305220 0.653135600 0.653071480 0.669436610 0.718821570 0.169925400 0.611741820 0.718821570 0.830074600 0.330563390 0.281178430 0.830074600 0.388258180 0.281178430 0.169925400 0.884481660 0.268944590 0.668302490 0.846573750 0.268944590 0.331697510 0.115518340 0.731055410 0.331697510 0.153426250 0.731055410 0.668302490 0.012807930 0.367713030 0.343184350 0.619479040 0.367713030 0.656815650 0.987192070 0.632286970 0.656815650 0.380520960 0.632286970 0.343184350 0.649753110 0.000000000 0.840273540 0.350246890 0.000000000 0.159726460 0.101342120 0.000000000 0.226040740 0.898657880 0.000000000 0.773959260 0.051381170 0.000000000 0.338478150 0.948618830 0.000000000 0.661521850 0.577160860 0.000000000 0.756554370 0.422839140 0.000000000 0.243445630 0.503145980 0.000000000 0.800019930 0.496854020 0.000000000 0.199980070 0.097172670 0.304220410 0.726784400 0.598606920 0.304220410 0.273215600 0.902827330 0.695779590 0.273215600 0.401393080 0.695779590 0.726784400 0.056626230 0.253815360 0.627582000 0.689558410 0.253815360 0.372418000 0.943373770 0.746184640 0.372418000 0.310441590 0.746184640 0.627582000 0.713419180 0.727509400 0.149642380 0.559071420 0.727509400 0.850357620 0.286580820 0.272490600 0.850357620 0.440928580 0.272490600 0.149642380 0.632255380 0.787016950 0.252946780 0.580727660 0.787016950 0.747053220 0.367744620 0.212983050 0.747053220 0.419272340 0.212983050 0.252946780 0.950677720 0.217698950 0.635848690 0.831623340 0.217698950 0.364151310 0.049322280 0.782301050 0.364151310 0.168376660 0.782301050 0.635848690 0.906639850 0.190337660 0.733386420 0.903022490 0.190337660 0.266613580 0.093360150 0.809662340 0.266613580 0.096977510 0.809662340 0.733386420 0.078479530 0.248757860 0.333965930 0.672762600 0.248757860 0.666034070 0.921520470 0.751242140 0.666034070 0.327237400 0.751242140 0.333965930 0.957006800 0.390287910 0.289692370 0.652705290 0.390287910 0.710307630 0.042993200 0.609712090 0.710307630 0.347294710 0.609712090 0.289692370 0.695689440 0.000000000 0.806175220 0.304310560 0.000000000 0.193824780 0.655162280 0.000000000 0.943023530 0.344837720 0.000000000 0.056976470 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) 0.025355721 -0.030470714 0.002311000 0.500000000 -0.000000000 0.000000000 0.000000000 0.060941427 0.000000000 0.000000000 0.500000000 0.000000000 0.000337018 -0.000000000 0.052299610 0.000000000 0.000000000 0.500000000 Length of vectors 0.039707905 0.060941427 0.052300696 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 0.025356 -0.030471 0.002311 2.000000 0.000000 0.060941 0.000000 1.000000 0.000337 -0.000000 0.052300 1.000000 0.025693 -0.030471 0.054611 2.000000 0.000337 0.060941 0.052300 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 = 378000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 11566 dimension x,y,z NGX = 108 NGY = 70 NGZ = 50 dimension x,y,z NGXF= 216 NGYF= 140 NGZF= 100 support grid NGXF= 216 NGYF= 140 NGZF= 100 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 9.10, 9.07, 8.65 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.20, 18.14, 17.31 a.u. SYSTEM = kainite_222_450_noD2_0.04_e4 POSCAR = kainite_222_450_noD2_0.04_e4 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 450.0 eV 33.07 Ry 5.75 a.u. 34.13 22.19 16.61*2*pi/ulx,y,z ENINI = 450.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 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 = -.4E-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= -0.890E-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-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.91 80.34 Fermi-wavevector in a.u.,A,eV,Ry = 1.166572 2.204501 18.516029 1.360890 Thomas-Fermi vector in A = 2.303083 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 : 450.00 volume of cell : 1547.67 direct lattice vectors reciprocal lattice vectors 19.731004120 0.000000000 -0.127146150 0.050711442 -0.060941427 0.004622000 9.865502060 8.204599440 -0.063573070 0.000000000 0.121882855 0.000000000 -0.871867920 0.000000000 9.565919000 0.000674035 -0.000000000 0.104599220 length of vectors 19.731413779 12.831509046 9.605569217 0.079415809 0.121882855 0.104601392 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02535572 -0.03047071 0.00231100 0.250 0.00000000 0.06094143 0.00000000 0.125 0.00033702 -0.00000000 0.05229961 0.125 0.02569274 -0.03047071 0.05461061 0.250 0.00033702 0.06094143 0.05229961 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) 0.69160221 0.00000000 0.41974328 0.30839779 0.00000000 0.58025672 0.19087570 0.00000000 0.92998612 0.80912430 0.00000000 0.07001388 0.88683283 0.61287723 0.84854751 0.50028994 0.61287723 0.15145249 0.11316717 0.38712277 0.15145249 0.49971006 0.38712277 0.84854751 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75197775 0.49620127 0.24897736 0.75182097 0.49620127 0.75102264 0.24802225 0.50379873 0.75102264 0.24817903 0.50379873 0.24897736 0.76612208 0.66195870 0.51888039 0.57191922 0.66195870 0.48111961 0.23387792 0.33804130 0.48111961 0.42808078 0.33804130 0.51888039 0.73374809 0.33430406 0.98327400 0.93194785 0.33430406 0.01672600 0.26625191 0.66569594 0.01672600 0.06805215 0.66569594 0.98327400 0.21287512 0.00000000 0.27351125 0.78712488 0.00000000 0.72648875 0.13443418 0.00000000 0.60725702 0.86556582 0.00000000 0.39274298 0.78706169 0.78483928 0.13456388 0.42809903 0.78483928 0.86543612 0.21293831 0.21516072 0.86543612 0.57190097 0.21516072 0.13456388 0.83990283 0.46141905 0.91825325 0.69867812 0.46141905 0.08174675 0.16009717 0.53858095 0.08174675 0.30132188 0.53858095 0.91825325 0.80378707 0.53463253 0.41992108 0.66158041 0.53463253 0.58007892 0.19621293 0.46536747 0.58007892 0.33841959 0.46536747 0.41992108 0.76151761 0.62854378 0.66005376 0.60993861 0.62854378 0.33994624 0.23848239 0.37145622 0.33994624 0.39006139 0.37145622 0.66005376 0.65926507 0.82684362 0.46908704 0.51389131 0.82684362 0.53091296 0.34073493 0.17315638 0.53091296 0.48610869 0.17315638 0.46908704 0.98598392 0.17022731 0.97146985 0.84378877 0.17022731 0.02853015 0.01401608 0.82977269 0.02853015 0.15621123 0.82977269 0.97146985 0.89405193 0.37111399 0.16050091 0.73483407 0.37111399 0.83949909 0.10594807 0.62888601 0.83949909 0.26516593 0.62888601 0.16050091 0.83943510 0.66724339 0.52823454 0.49332150 0.66724339 0.47176546 0.16056490 0.33275661 0.47176546 0.50667850 0.33275661 0.52823454 0.00911840 0.32912224 0.01745830 0.66175936 0.32912224 0.98254170 0.99088160 0.67087776 0.98254170 0.33824064 0.67087776 0.01745830 0.05170754 0.00000000 0.23646242 0.94829246 0.00000000 0.76353758 0.52771945 0.00000000 0.71675413 0.47228055 0.00000000 0.28324587 0.04044081 0.34686440 0.65307148 0.61269478 0.34686440 0.34692852 0.95955919 0.65313560 0.34692852 0.38730522 0.65313560 0.65307148 0.66943661 0.71882157 0.16992540 0.61174182 0.71882157 0.83007460 0.33056339 0.28117843 0.83007460 0.38825818 0.28117843 0.16992540 0.88448166 0.26894459 0.66830249 0.84657375 0.26894459 0.33169751 0.11551834 0.73105541 0.33169751 0.15342625 0.73105541 0.66830249 0.01280793 0.36771303 0.34318435 0.61947904 0.36771303 0.65681565 0.98719207 0.63228697 0.65681565 0.38052096 0.63228697 0.34318435 0.64975311 0.00000000 0.84027354 0.35024689 0.00000000 0.15972646 0.10134212 0.00000000 0.22604074 0.89865788 0.00000000 0.77395926 0.05138117 0.00000000 0.33847815 0.94861883 0.00000000 0.66152185 0.57716086 0.00000000 0.75655437 0.42283914 0.00000000 0.24344563 0.50314598 0.00000000 0.80001993 0.49685402 0.00000000 0.19998007 0.09717267 0.30422041 0.72678440 0.59860692 0.30422041 0.27321560 0.90282733 0.69577959 0.27321560 0.40139308 0.69577959 0.72678440 0.05662623 0.25381536 0.62758200 0.68955841 0.25381536 0.37241800 0.94337377 0.74618464 0.37241800 0.31044159 0.74618464 0.62758200 0.71341918 0.72750940 0.14964238 0.55907142 0.72750940 0.85035762 0.28658082 0.27249060 0.85035762 0.44092858 0.27249060 0.14964238 0.63225538 0.78701695 0.25294678 0.58072766 0.78701695 0.74705322 0.36774462 0.21298305 0.74705322 0.41927234 0.21298305 0.25294678 0.95067772 0.21769895 0.63584869 0.83162334 0.21769895 0.36415131 0.04932228 0.78230105 0.36415131 0.16837666 0.78230105 0.63584869 0.90663985 0.19033766 0.73338642 0.90302249 0.19033766 0.26661358 0.09336015 0.80966234 0.26661358 0.09697751 0.80966234 0.73338642 0.07847953 0.24875786 0.33396593 0.67276260 0.24875786 0.66603407 0.92152047 0.75124214 0.66603407 0.32723740 0.75124214 0.33396593 0.95700680 0.39028791 0.28969237 0.65270529 0.39028791 0.71030763 0.04299320 0.60971209 0.71030763 0.34729471 0.60971209 0.28969237 0.69568944 0.00000000 0.80617522 0.30431056 0.00000000 0.19382478 0.65516228 0.00000000 0.94302353 0.34483772 0.00000000 0.05697647 position of ions in cartesian coordinates (Angst): 13.28004535 0.00000000 3.92729566 5.57909085 0.00000000 5.51147719 2.95534416 0.00000000 8.87190278 15.90379204 0.00000000 0.56687007 22.80462245 5.02841218 7.96541688 15.78551787 5.02841218 1.34620982 5.92001581 3.17618726 1.40978290 12.93912039 3.17618726 8.02898996 9.42956810 0.00000000 4.71938642 0.00000000 0.00000000 0.00000000 4.49681707 4.10229972 4.75117296 14.36231913 4.10229972 4.68759989 19.51547536 4.07113266 2.25454114 19.07466476 4.07113266 7.05708556 9.20916290 4.13346678 7.12065864 9.64997350 4.13346678 2.31811422 21.19451767 5.43110598 4.82407556 17.39562265 5.43110598 4.48755114 7.53012059 2.77349346 4.55112422 11.32901561 2.77349346 4.88764864 16.91837892 2.74283090 9.29137346 21.67176140 2.74283090 0.02025324 11.80625934 5.46176854 0.08382632 7.05287686 5.46176854 9.35494654 3.96177419 0.00000000 2.58932021 14.89736201 0.00000000 6.84945264 2.12307344 0.00000000 5.79187868 16.73606276 0.00000000 3.64689417 23.15502905 6.43929192 1.13726067 15.43511127 6.43929192 8.17436604 5.56960921 1.76530752 8.23793911 13.28952699 1.76530752 1.20083374 20.32366124 3.78575848 8.64781197 18.26647908 3.78575848 0.66381473 8.40097702 4.41884096 0.72738781 10.45815918 4.41884096 8.71138505 20.76782860 4.38644576 3.88074438 17.82231192 4.38644576 5.43088233 7.95680966 3.81815368 5.49445540 10.90232634 3.81815368 3.94431745 20.65092736 5.15694995 6.17723831 17.93921296 5.15694995 3.13438839 8.07371090 3.04764949 3.19796147 10.78542530 3.04764949 6.24081139 20.75620731 6.78392070 4.35086063 17.83393301 6.78392070 4.96076608 7.96843095 1.42067874 5.02433915 10.89070525 1.42067874 4.41443370 20.28683727 1.39664689 9.15681596 18.30330305 1.39664689 0.15481074 8.43780099 6.80795255 0.21838382 10.42133521 6.80795255 9.22038904 21.16183255 3.04484163 1.39807059 17.42830757 3.04484163 7.91355612 7.56280571 5.15975781 7.97712919 11.29633069 5.15975781 1.46164366 22.68503771 5.47446474 4.90389917 15.90510242 5.47446474 4.40772754 6.03960055 2.73013470 4.47130061 12.81953584 2.73013470 4.96747224 3.41164999 2.70031615 0.14492200 15.44748621 2.70031615 9.29385085 25.31298827 5.50428329 9.23027778 13.27715205 5.50428329 0.08134893 0.81407769 0.00000000 2.25540594 18.04505851 0.00000000 7.18336691 9.78751971 0.00000000 6.78931445 9.07161649 0.00000000 2.64945840 3.65053717 2.84588346 6.22003575 15.20859883 2.84588346 3.21873710 25.07410109 5.35871598 3.15516403 13.51603943 5.35871598 6.15646268 20.15203968 5.89764305 1.49467863 18.43810064 5.89764305 7.81694808 8.57259858 2.30695639 7.88052115 10.28653762 2.30695639 1.55825170 19.52231318 2.20658263 6.26337142 19.06782714 2.20658263 3.04825529 9.20232508 5.99801681 3.11182836 9.65681112 5.99801681 6.32694449 3.58117555 3.01693812 3.25786857 15.27796065 3.01693812 6.18090428 25.14346271 5.18766132 6.11733121 13.44667761 5.18766132 3.19429550 12.08767375 0.00000000 7.95537502 6.77146245 0.00000000 1.48339783 1.80250412 0.00000000 2.14940215 17.05663208 0.00000000 7.28937070 0.71869384 0.00000000 3.23132165 18.14044236 0.00000000 6.20745120 10.72834782 0.00000000 7.16375404 8.13078838 0.00000000 2.27501881 9.23006369 0.00000000 7.58895277 9.62907251 0.00000000 1.84982008 4.28494143 2.49600661 6.92066534 14.57419477 2.49600661 2.51810751 24.43969683 5.70859283 2.45453444 14.15044349 5.70859283 6.85709227 3.07413972 2.08245336 5.98006295 15.78499648 2.08245336 3.45870990 25.65049854 6.12214608 3.39513683 12.93964178 6.12214608 5.91648988 21.12325387 5.96892322 1.29450838 17.46688645 5.96892322 8.01711833 7.60138439 2.23567622 8.08069140 11.25775181 2.23567622 1.35808145 20.01881467 6.45715883 2.28924649 18.57132546 6.45715883 7.02238022 8.70582359 1.74744061 7.08595329 10.15331280 1.74744061 2.35281956 20.35115938 1.78613268 5.94776226 18.23898114 1.78613268 3.36386444 8.37347888 6.41846676 3.42743752 10.48565712 6.41846676 6.01133534 19.12727510 1.56164426 6.88813897 19.46286522 1.56164426 2.42348773 9.59736316 6.64295518 2.48706081 9.26177304 6.64295518 6.95171205 3.71142693 2.04095860 3.16889836 15.14770907 2.04095860 6.26987449 25.01321133 6.16364084 6.20630142 13.57692919 6.16364084 3.10532529 22.48051781 3.20215597 2.62468222 16.10962251 3.20215597 6.68694449 6.24412045 5.00244347 6.75051756 12.61501575 5.00244347 2.68825529 13.02377289 0.00000000 7.62335262 5.83536331 0.00000000 1.81542023 12.10481768 0.00000000 8.93758534 6.75431852 0.00000000 0.50118751 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 33605 k-point 2 : 0.5000-0.0000 0.0000 plane waves: 33568 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 33532 k-point 4 : -0.0000-0.0000 0.5000 plane waves: 33524 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 33536 k-point 6 : -0.0000 0.5000 0.5000 plane waves: 33556 maximum and minimum number of plane-waves per node : 33605 33524 maximum number of plane-waves: 33605 maximum index in each direction: IXMAX= 34 IYMAX= 22 IZMAX= 16 IXMIN= -34 IYMIN= -22 IZMIN= -17 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 WARNING: aliasing errors must be expected set NGX to 140 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them 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 292408. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 195872. kBytes fftplans : 4914. kBytes grid : 24006. kBytes one-center: 1054. kBytes wavefun : 36562. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 45 NGZ = 33 (NGX =216 NGY =140 NGZ =100) gives a total of 102465 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 437 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.153 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3850333E+04 (-0.2639696E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -13289.90953679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1782.73412710 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02014923 eigenvalues EBANDS = -1363.62707932 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3850.33250230 eV energy without entropy = 3850.35265153 energy(sigma->0) = 3850.34257692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4270412E+04 (-0.4183347E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -13289.90953679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1782.73412710 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5634.05949714 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.07976628 eV energy without entropy = -420.07976628 energy(sigma->0) = -420.07976628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3264004E+03 (-0.3251053E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -13289.90953679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1782.73412710 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5960.45985739 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -746.48012654 eV energy without entropy = -746.48012654 energy(sigma->0) = -746.48012654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) :-0.6764028E+01 (-0.6748930E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -13289.90953679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1782.73412710 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5967.22388562 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.24415477 eV energy without entropy = -753.24415477 energy(sigma->0) = -753.24415477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3768341E+00 (-0.3767234E+00) number of electron 559.9999830 magnetization augmentation part 42.5937666 magnetization Broyden mixing: rms(total) = 0.12713E+02 rms(broyden)= 0.12711E+02 rms(prec ) = 0.13225E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -13289.90953679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1782.73412710 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5967.60071974 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.62098889 eV energy without entropy = -753.62098889 energy(sigma->0) = -753.62098889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7739734E+02 (-0.3230802E+02) number of electron 559.9999843 magnetization augmentation part 35.2918965 magnetization Broyden mixing: rms(total) = 0.68361E+01 rms(broyden)= 0.68354E+01 rms(prec ) = 0.68825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 1.6447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14135.13197193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1842.07442549 PAW double counting = 41361.19946234 -41001.39499972 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5081.77090639 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.22364547 eV energy without entropy = -676.22364547 energy(sigma->0) = -676.22364547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4527229E+00 (-0.2101389E+01) number of electron 559.9999843 magnetization augmentation part 34.9692158 magnetization Broyden mixing: rms(total) = 0.15786E+01 rms(broyden)= 0.15785E+01 rms(prec ) = 0.16194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 1.1113 1.8180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14295.09000518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.84410545 PAW double counting = 58449.89373070 -58092.59129677 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4931.53324735 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.67636841 eV energy without entropy = -676.67636841 energy(sigma->0) = -676.67636841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.7905223E-01 (-0.1190003E+00) number of electron 559.9999843 magnetization augmentation part 35.2274196 magnetization Broyden mixing: rms(total) = 0.37532E+00 rms(broyden)= 0.37530E+00 rms(prec ) = 0.40922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0712 1.3194 2.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14316.23530991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.66099179 PAW double counting = 62975.62991378 -62619.46128197 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4910.99197462 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.59731618 eV energy without entropy = -676.59731618 energy(sigma->0) = -676.59731618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3051643E-01 (-0.1795721E-01) number of electron 559.9999843 magnetization augmentation part 35.1462071 magnetization Broyden mixing: rms(total) = 0.10001E+00 rms(broyden)= 0.10000E+00 rms(prec ) = 0.11951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 2.3402 1.0842 1.0842 1.7515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14352.45336787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.30772360 PAW double counting = 64384.36120764 -64029.12165679 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4876.52208391 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.62783260 eV energy without entropy = -676.62783260 energy(sigma->0) = -676.62783260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.1529001E-01 (-0.4500871E-02) number of electron 559.9999843 magnetization augmentation part 35.1217592 magnetization Broyden mixing: rms(total) = 0.50662E-01 rms(broyden)= 0.50657E-01 rms(prec ) = 0.59403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 2.1726 2.1726 1.1238 1.1238 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14363.18684653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.01874812 PAW double counting = 64526.01173268 -64170.83577288 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4866.45132875 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.64312261 eV energy without entropy = -676.64312261 energy(sigma->0) = -676.64312261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2226247E-02 (-0.8082114E-03) number of electron 559.9999843 magnetization augmentation part 35.1311937 magnetization Broyden mixing: rms(total) = 0.21518E-01 rms(broyden)= 0.21514E-01 rms(prec ) = 0.29011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5745 2.6009 2.2829 1.3301 1.0672 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14365.27503938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.09619522 PAW double counting = 64401.10388180 -64045.83573304 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4864.53499819 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.64534886 eV energy without entropy = -676.64534886 energy(sigma->0) = -676.64534886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3171723E-03 (-0.3456523E-03) number of electron 559.9999843 magnetization augmentation part 35.1306578 magnetization Broyden mixing: rms(total) = 0.82970E-02 rms(broyden)= 0.82918E-02 rms(prec ) = 0.12229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5690 2.8090 2.3935 1.6546 1.0494 1.0494 1.0134 1.0134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14368.76792763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.27770054 PAW double counting = 64393.31425184 -64038.00970902 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4861.26032650 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.64566603 eV energy without entropy = -676.64566603 energy(sigma->0) = -676.64566603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6867424E-04 (-0.1117606E-03) number of electron 559.9999843 magnetization augmentation part 35.1316447 magnetization Broyden mixing: rms(total) = 0.52753E-02 rms(broyden)= 0.52703E-02 rms(prec ) = 0.68695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 3.1021 2.3818 1.8096 1.0905 1.0905 0.9311 1.0766 1.0766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14369.69417604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.30076126 PAW double counting = 64391.87799885 -64036.54816458 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4860.38236159 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.64559736 eV energy without entropy = -676.64559736 energy(sigma->0) = -676.64559736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.2851374E-04 (-0.3070700E-04) number of electron 559.9999843 magnetization augmentation part 35.1316447 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.69895054 Ewald energy TEWEN = -20549.18915649 -Hartree energ DENC = -14370.07775770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.30625667 PAW double counting = 64399.73374451 -64044.40295575 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4860.00520131 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.64556885 eV energy without entropy = -676.64556885 energy(sigma->0) = -676.64556885 -------------------------------------------------------------------------------------------------------- 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 -35.5284 2 -35.5284 3 -35.2317 4 -35.2317 5 -35.1388 6 -35.1388 7 -35.1388 8 -35.1388 9 -39.3692 10 -39.9197 11 -39.1573 12 -39.1573 13 -39.0710 14 -39.0710 15 -39.0710 16 -39.0710 17 -95.0649 18 -95.0648 19 -95.0649 20 -95.0648 21 -94.9236 22 -94.9236 23 -94.9236 24 -94.9236 25 -93.9739 26 -93.9739 27 -93.6412 28 -93.6412 29 -93.3809 30 -93.3810 31 -93.3809 32 -93.3810 33 -74.4697 34 -74.4697 35 -74.4697 36 -74.4697 37 -74.5164 38 -74.5164 39 -74.5164 40 -74.5164 41 -74.5876 42 -74.5876 43 -74.5876 44 -74.5876 45 -74.7201 46 -74.7200 47 -74.7201 48 -74.7200 49 -74.6373 50 -74.6373 51 -74.6373 52 -74.6373 53 -74.5795 54 -74.5795 55 -74.5795 56 -74.5795 57 -74.6336 58 -74.6336 59 -74.6336 60 -74.6336 61 -74.2509 62 -74.2509 63 -74.2509 64 -74.2509 65 -75.9434 66 -75.9434 67 -75.3795 68 -75.3795 69 -75.2919 70 -75.2920 71 -75.2919 72 -75.2920 73 -74.9265 74 -74.9265 75 -74.9265 76 -74.9265 77 -75.1984 78 -75.1983 79 -75.1984 80 -75.1983 81 -75.1283 82 -75.1283 83 -75.1283 84 -75.1283 85 -75.2308 86 -75.2308 87 -39.1175 88 -39.1175 89 -39.6872 90 -39.6872 91 -38.1808 92 -38.1808 93 -39.5001 94 -39.5001 95 -38.3523 96 -38.3523 97 -38.3523 98 -38.3523 99 -38.8973 100 -38.8974 101 -38.8973 102 -38.8974 103 -38.1971 104 -38.1968 105 -38.1971 106 -38.1968 107 -38.7494 108 -38.7492 109 -38.7494 110 -38.7492 111 -38.8130 112 -38.8132 113 -38.8130 114 -38.8132 115 -38.8813 116 -38.8813 117 -38.8813 118 -38.8813 119 -38.6449 120 -38.6450 121 -38.6449 122 -38.6450 123 -38.3648 124 -38.3647 125 -38.3648 126 -38.3647 127 -38.6635 128 -38.6635 129 -38.8394 130 -38.8394 E-fermi : -0.3608 XC(G=0): -8.4730 alpha+bet : -7.6123 Fermi energy: -0.3607642653 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2467 2.00000 2 -28.2467 2.00000 3 -27.9652 2.00000 4 -27.9651 2.00000 5 -27.8680 2.00000 6 -27.8680 2.00000 7 -27.8610 2.00000 8 -27.8610 2.00000 9 -23.4897 2.00000 10 -23.4808 2.00000 11 -23.4267 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19.12728 1.56164 6.88814 -0.025945 0.014962 -0.023582 19.46287 1.56164 2.42349 0.025945 0.014962 0.023582 9.59736 6.64296 2.48706 0.025945 -0.014962 0.023582 9.26177 6.64296 6.95171 -0.025945 -0.014962 -0.023582 3.71143 2.04096 3.16890 0.006874 0.005965 -0.002683 15.14771 2.04096 6.26987 -0.006874 0.005965 0.002683 25.01321 6.16364 6.20630 -0.006874 -0.005965 0.002683 13.57693 6.16364 3.10533 0.006874 -0.005965 -0.002683 22.48052 3.20216 2.62468 -0.009253 0.012265 0.004302 16.10962 3.20216 6.68694 0.009253 0.012265 -0.004302 6.24412 5.00244 6.75052 0.009253 -0.012265 -0.004302 12.61502 5.00244 2.68826 -0.009253 -0.012265 0.004302 13.02377 0.00000 7.62335 0.000342 0.000000 0.008236 5.83536 0.00000 1.81542 -0.000342 0.000000 -0.008236 12.10482 0.00000 8.93759 0.001550 0.000000 0.004436 6.75432 0.00000 0.50119 -0.001550 0.000000 -0.004436 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6455688460 eV energy without entropy= -676.6455688460 energy(sigma->0) = -676.64556885 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2918542E-01 (-0.2223735E+00) number of electron 559.9999860 magnetization augmentation part 35.1969256 magnetization free energy = -0.676674782783E+03 energy without entropy= -0.676674782783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2345316E-01 (-0.1112703E-01) number of electron 559.9999860 magnetization augmentation part 35.1010542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 1.3028 free energy = -0.676651329625E+03 energy without entropy= -0.676651329625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3156235E-02 (-0.1360857E-02) number of electron 559.9999860 magnetization augmentation part 35.0778508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 1.1260 1.7758 free energy = -0.676648173390E+03 energy without entropy= -0.676648173390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4343258E-03 (-0.2656201E-03) number of electron 559.9999860 magnetization augmentation part 35.1038213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 2.3093 1.0781 1.0781 free energy = -0.676647739065E+03 energy without entropy= -0.676647739065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5224778E-04 (-0.3132110E-04) number of electron 559.9999860 magnetization augmentation part 35.1038213 magnetization free energy = -0.676647686817E+03 energy without entropy= -0.676647686817E+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 -35.5431 2 -35.5431 3 -35.2390 4 -35.2390 5 -35.1488 6 -35.1488 7 -35.1488 8 -35.1488 9 -39.3924 10 -39.9490 11 -39.2086 12 -39.2086 13 -39.1093 14 -39.1092 15 -39.1093 16 -39.1092 17 -95.0951 18 -95.0951 19 -95.0951 20 -95.0951 21 -94.9440 22 -94.9440 23 -94.9440 24 -94.9440 25 -93.9802 26 -93.9802 27 -93.6521 28 -93.6521 29 -93.3796 30 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6.44637 8.17312 -0.017776 -0.004595 0.004538 5.56973 1.76778 8.24150 -0.017776 0.004595 0.004538 13.30466 1.76778 1.19534 0.017776 0.004595 -0.004538 20.34071 3.78982 8.64594 -0.025601 0.005689 -0.009369 18.28547 3.78982 0.65413 0.025601 0.005689 0.009369 8.40957 4.42433 0.72251 0.025601 -0.005689 0.009369 10.46482 4.42433 8.71432 -0.025601 -0.005689 -0.009369 20.78599 4.39085 3.87099 0.035228 0.033002 0.043533 17.84019 4.39085 5.42908 -0.035228 0.033002 -0.043533 7.96430 3.82331 5.49746 -0.035228 -0.033002 -0.043533 10.91009 3.82331 3.93937 0.035228 -0.033002 0.043533 20.66798 5.16352 6.17408 0.070862 0.007560 -0.157199 17.95820 5.16352 3.12600 -0.070862 0.007560 0.157199 8.08231 3.05064 3.19438 -0.070862 -0.007560 0.157199 10.79208 3.05064 6.24246 0.070862 -0.007560 -0.157199 20.77654 6.79160 4.34362 0.053461 -0.147703 0.030243 17.84964 6.79160 4.95646 -0.053461 -0.147703 -0.030243 7.97375 1.42256 5.02484 -0.053461 0.147703 -0.030243 10.90065 1.42256 4.41200 0.053461 0.147703 0.030243 20.30328 1.39744 9.15324 0.018265 0.074061 0.013726 18.32290 1.39744 0.14684 -0.018265 0.074061 -0.013726 8.44700 6.81672 0.21522 -0.018265 -0.074061 -0.013726 10.42739 6.81672 9.22162 0.018265 -0.074061 0.013726 21.18316 3.04881 1.38758 -0.006164 0.000544 -0.027225 17.44302 3.04881 7.91250 0.006164 0.000544 0.027225 7.56712 5.16534 7.98088 0.006164 -0.000544 0.027225 11.30727 5.16534 1.45596 -0.006164 -0.000544 -0.027225 22.70734 5.48271 4.89716 -0.037133 -0.029298 0.005299 15.91884 5.48271 4.40291 0.037133 -0.029298 -0.005299 6.04295 2.73145 4.47129 0.037133 0.029298 -0.005299 12.83144 2.73145 4.96554 -0.037133 0.029298 0.005299 3.41871 2.70372 0.14363 -0.241044 0.009204 0.004600 15.45568 2.70372 9.29321 0.241044 0.009204 -0.004600 25.33157 5.51044 9.22483 0.241044 -0.009204 -0.004600 13.29461 5.51044 0.07525 -0.241044 -0.009204 0.004600 0.81462 0.00000 2.25756 -0.030370 0.000000 0.046673 18.05977 0.00000 7.17927 0.030370 -0.000000 -0.046673 9.79407 0.00000 6.79117 0.057412 -0.000000 -0.091135 9.08032 0.00000 2.64567 -0.057412 0.000000 0.091135 3.65211 2.84714 6.22484 -0.085202 0.052488 -0.114810 15.22228 2.84714 3.21200 0.085202 0.052488 0.114810 25.09817 5.36702 3.14362 0.085202 -0.052488 0.114810 13.52801 5.36702 6.15646 -0.085202 -0.052488 -0.114810 20.17248 5.90389 1.48794 0.067568 -0.034907 -0.004786 18.45370 5.90389 7.81213 -0.067568 -0.034907 0.004786 8.57780 2.31026 7.88051 -0.067568 0.034907 0.004786 10.29659 2.31026 1.55632 0.067568 0.034907 -0.004786 19.54118 2.20881 6.25808 -0.057436 0.005400 0.046390 19.08500 2.20881 3.04200 0.057436 0.005400 -0.046390 9.20911 6.00535 3.11038 0.057436 -0.005400 -0.046390 9.66528 6.00535 6.32646 -0.057436 -0.005400 0.046390 3.58377 3.02013 3.25847 -0.028589 -0.003560 -0.015382 15.29063 3.02013 6.17837 0.028589 -0.003560 0.015382 25.16652 5.19403 6.10999 0.028589 0.003560 0.015382 13.45966 5.19403 3.19009 -0.028589 0.003560 -0.015382 12.09764 0.00000 7.95657 0.031082 -0.000000 -0.004852 6.77676 0.00000 1.48027 -0.031082 0.000000 0.004852 1.80218 0.00000 2.14913 -0.000843 -0.000000 -0.005751 17.07221 0.00000 7.28771 0.000843 0.000000 0.005751 0.71776 0.00000 3.23428 0.020145 -0.000000 -0.026632 18.15663 0.00000 6.20255 -0.020145 0.000000 0.026632 10.73546 0.00000 7.16328 -0.018782 -0.000000 -0.001076 8.13893 0.00000 2.27356 0.018782 0.000000 0.001076 9.23663 0.00000 7.58776 -0.046185 0.000000 0.048455 9.63776 0.00000 1.84908 0.046185 -0.000000 -0.048455 4.28479 2.49989 6.92097 0.074924 -0.046650 0.065682 14.58960 2.49989 2.51587 -0.074924 -0.046650 -0.065682 24.46550 5.71427 2.44749 -0.074924 0.046650 -0.065682 14.16068 5.71427 6.85259 0.074924 0.046650 0.065682 3.07550 2.08478 5.98303 0.020011 -0.012939 0.002808 15.79889 2.08478 3.45381 -0.020011 -0.012939 -0.002808 25.67478 6.12938 3.38543 -0.020011 0.012939 -0.002808 12.95140 6.12938 5.91465 0.020011 0.012939 0.002808 21.14472 5.97548 1.28406 -0.068288 -0.008331 -0.001977 17.48146 5.97548 8.01602 0.068288 -0.008331 0.001977 7.60557 2.23867 8.08440 0.068288 0.008331 0.001977 11.26882 2.23867 1.35244 -0.068288 0.008331 -0.001977 20.04005 6.46435 2.28132 0.031590 0.004613 0.022187 18.58613 6.46435 7.01875 -0.031590 0.004613 -0.022187 8.71024 1.74980 7.08713 -0.031590 -0.004613 -0.022187 10.16415 1.74980 2.34970 0.031590 -0.004613 0.022187 20.36891 1.78918 5.94228 0.025814 -0.011623 -0.010772 18.25727 1.78918 3.35780 -0.025814 -0.011623 0.010772 8.38138 6.42498 3.42618 -0.025814 0.011623 0.010772 10.49301 6.42498 6.01066 0.025814 0.011623 -0.010772 19.14279 1.56419 6.88300 0.009123 0.041805 -0.060883 19.48339 1.56419 2.41708 -0.009123 0.041805 0.060883 9.60750 6.64997 2.48546 -0.009123 -0.041805 0.060883 9.26690 6.64997 6.95138 0.009123 -0.041805 -0.060883 3.71413 2.04362 3.16938 0.000212 0.025786 -0.006655 15.16026 2.04362 6.26745 -0.000212 0.025786 0.006655 25.03616 6.17053 6.19908 -0.000212 -0.025786 0.006655 13.59002 6.17053 3.10100 0.000212 -0.025786 -0.006655 22.50242 3.20648 2.61604 0.040198 -0.005765 0.024856 16.12376 3.20648 6.68404 -0.040198 -0.005765 -0.024856 6.24787 5.00768 6.75242 -0.040198 0.005765 -0.024856 12.62652 5.00768 2.68442 0.040198 0.005765 0.024856 13.03379 0.00000 7.62325 -0.018577 0.000000 0.028398 5.84060 0.00000 1.81359 0.018577 -0.000000 -0.028398 12.11330 0.00000 8.93874 0.014456 0.000000 0.004675 6.76110 0.00000 0.49810 -0.014456 -0.000000 -0.004675 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6476868169 eV energy without entropy= -676.6476868169 energy(sigma->0) = -676.64768682 d Force =-0.2311502E-02[-0.135E-01, 0.886E-02] d Energy = 0.2117971E-02-0.443E-02 d Force = 0.6469826E+01[ 0.640E+01, 0.654E+01] d Ewald =-0.1403550E+02 0.205E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.002118 1 .order -0.001758 -0.018282 0.014766 (g-gl).g = 0.183E-01 g.g = 0.183E-01 gl.gl = 0.000E+00 g(Force) = 0.885E-02 g(Stress)= 0.943E-02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.55321 (harmonic = 0.55321) maximal distance =0.00196099 next E = -676.650626 (d E = -0.00506) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8443298E-02 (-0.4422283E-01) number of electron 559.9999853 magnetization augmentation part 35.0752481 magnetization free energy = -0.676656182363E+03 energy without entropy= -0.676656182363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4797223E-02 (-0.2268332E-02) number of electron 559.9999852 magnetization augmentation part 35.1182831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 1.2991 free energy = -0.676651385141E+03 energy without entropy= -0.676651385141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6226764E-03 (-0.2695667E-03) number of electron 559.9999852 magnetization augmentation part 35.1289335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 1.1120 1.7481 free energy = -0.676650762464E+03 energy without entropy= -0.676650762464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6649242E-04 (-0.5030406E-04) number of electron 559.9999852 magnetization augmentation part 35.1289335 magnetization free energy = -0.676650695972E+03 energy without entropy= -0.676650695972E+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 -35.5384 2 -35.5384 3 -35.2347 4 -35.2347 5 -35.1428 6 -35.1428 7 -35.1428 8 -35.1428 9 -39.3807 10 -39.9334 11 -39.1872 12 -39.1872 13 -39.0926 14 -39.0926 15 -39.0926 16 -39.0926 17 -95.0837 18 -95.0837 19 -95.0837 20 -95.0837 21 -94.9356 22 -94.9356 23 -94.9356 24 -94.9356 25 -93.9791 26 -93.9791 27 -93.6512 28 -93.6512 29 -93.3806 30 -93.3806 31 -93.3806 32 -93.3806 33 -74.4909 34 -74.4909 35 -74.4909 36 -74.4909 37 -74.5434 38 -74.5434 39 -74.5434 40 -74.5434 41 -74.5952 42 -74.5952 43 -74.5952 44 -74.5952 45 -74.7136 46 -74.7136 47 -74.7136 48 -74.7136 49 -74.6449 50 -74.6449 51 -74.6449 52 -74.6449 53 -74.5950 54 -74.5950 55 -74.5950 56 -74.5950 57 -74.6605 58 -74.6605 59 -74.6605 60 -74.6605 61 -74.2382 62 -74.2382 63 -74.2382 64 -74.2382 65 -75.9544 66 -75.9544 67 -75.3844 68 -75.3844 69 -75.3067 70 -75.3068 71 -75.3067 72 -75.3068 73 -74.9326 74 -74.9326 75 -74.9326 76 -74.9326 77 -75.2171 78 -75.2171 79 -75.2171 80 -75.2171 81 -75.1415 82 -75.1415 83 -75.1415 84 -75.1415 85 -75.2286 86 -75.2286 87 -39.1337 88 -39.1337 89 -39.6965 90 -39.6965 91 -38.1876 92 -38.1876 93 -39.5231 94 -39.5231 95 -38.3925 96 -38.3925 97 -38.3925 98 -38.3925 99 -38.9146 100 -38.9147 101 -38.9146 102 -38.9147 103 -38.1918 104 -38.1915 105 -38.1918 106 -38.1915 107 -38.7573 108 -38.7571 109 -38.7573 110 -38.7571 111 -38.8421 112 -38.8423 113 -38.8421 114 -38.8423 115 -38.8935 116 -38.8935 117 -38.8935 118 -38.8935 119 -38.6528 120 -38.6529 121 -38.6528 122 -38.6529 123 -38.3704 124 -38.3704 125 -38.3704 126 -38.3704 127 -38.6618 128 -38.6618 129 -38.8389 130 -38.8389 E-fermi : -0.3076 XC(G=0): -8.4663 alpha+bet : -7.5998 Fermi energy: -0.3075570746 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.9669 2.00000 4 -27.9669 2.00000 5 -27.8709 2.00000 6 -27.8709 2.00000 7 -27.8639 2.00000 8 -27.8638 2.00000 9 -23.4788 2.00000 10 -23.4700 2.00000 11 -23.4162 2.00000 12 -23.4136 2.00000 13 -23.3101 2.00000 14 -23.3025 2.00000 15 -23.2534 2.00000 16 -23.2472 2.00000 17 -20.6485 2.00000 18 -20.6410 2.00000 19 -20.2839 2.00000 20 -20.2686 2.00000 21 -19.9747 2.00000 22 -19.9713 2.00000 23 -19.9386 2.00000 24 -19.9149 2.00000 25 -19.8997 2.00000 26 -19.8932 2.00000 27 -19.8662 2.00000 28 -19.8503 2.00000 29 -19.7866 2.00000 30 -19.7824 2.00000 31 -19.7616 2.00000 32 -19.7611 2.00000 33 -19.7459 2.00000 34 -19.7413 2.00000 35 -19.6747 2.00000 36 -19.6695 2.00000 37 -19.5309 2.00000 38 -19.5235 2.00000 39 -19.3303 2.00000 40 -19.3035 2.00000 41 -19.2675 2.00000 42 -19.2675 2.00000 43 -19.2374 2.00000 44 -19.2323 2.00000 45 -19.2211 2.00000 46 -19.2199 2.00000 47 -19.2102 2.00000 48 -19.1779 2.00000 49 -19.1758 2.00000 50 -19.1602 2.00000 51 -19.1484 2.00000 52 -19.1352 2.00000 53 -19.1229 2.00000 54 -19.1121 2.00000 55 -19.0892 2.00000 56 -19.0589 2.00000 57 -19.0587 2.00000 58 -19.0558 2.00000 59 -18.9984 2.00000 60 -18.9811 2.00000 61 -18.9437 2.00000 62 -18.9280 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2.00000 163 -4.6034 2.00000 164 -4.5356 2.00000 165 -4.4743 2.00000 166 -4.4385 2.00000 167 -4.2867 2.00000 168 -4.2758 2.00000 169 -3.9890 2.00000 170 -3.8973 2.00000 171 -3.7662 2.00000 172 -3.7531 2.00000 173 -3.6445 2.00000 174 -3.6420 2.00000 175 -3.6387 2.00000 176 -3.6261 2.00000 177 -3.6237 2.00000 178 -3.5649 2.00000 179 -3.5632 2.00000 180 -3.5325 2.00000 181 -3.4978 2.00000 182 -3.4474 2.00000 183 -3.4003 2.00000 184 -3.3966 2.00000 185 -3.3834 2.00000 186 -3.3596 2.00000 187 -3.3194 2.00000 188 -3.2781 2.00000 189 -3.2565 2.00000 190 -3.2027 2.00000 191 -3.1884 2.00000 192 -3.1636 2.00000 193 -3.1592 2.00000 194 -3.1394 2.00000 195 -3.1127 2.00000 196 -3.0619 2.00000 197 -3.0389 2.00000 198 -3.0077 2.00000 199 -2.9844 2.00000 200 -2.9821 2.00000 201 -2.9140 2.00000 202 -2.8300 2.00000 203 -2.7996 2.00000 204 -2.7995 2.00000 205 -2.7728 2.00000 206 -2.7384 2.00000 207 -2.7179 2.00000 208 -2.6732 2.00000 209 -2.6165 2.00000 210 -2.5791 2.00000 211 -2.5217 2.00000 212 -2.4804 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-0.001368 0.007760 3.41556 2.70220 0.14421 -0.102040 0.007742 0.005582 15.45202 2.70220 9.29349 0.102040 0.007742 -0.005582 25.32327 5.50769 9.22726 0.102040 -0.007742 -0.005582 13.28681 5.50769 0.07798 -0.102040 -0.007742 0.005582 0.81438 0.00000 2.25660 -0.010869 0.000000 0.034076 18.05320 0.00000 7.18110 0.010869 -0.000000 -0.034076 9.79114 0.00000 6.79034 0.026064 -0.000000 -0.036530 9.07643 0.00000 2.64736 -0.026064 0.000000 0.036530 3.65141 2.84658 6.22269 -0.039833 0.006019 -0.044614 15.21617 2.84658 3.21501 0.039833 0.006019 0.044614 25.08742 5.36331 3.14878 0.039833 -0.006019 0.044614 13.52266 5.36331 6.15646 -0.039833 -0.006019 -0.044614 20.16335 5.90110 1.49095 0.036659 -0.026187 0.015670 18.44673 5.90110 7.81428 -0.036659 -0.026187 -0.015670 8.57548 2.30879 7.88052 -0.036659 0.026187 -0.015670 10.29210 2.30879 1.55719 0.036659 0.026187 0.015670 19.53275 2.20781 6.26044 -0.016959 -0.001545 0.018490 19.07733 2.20781 3.04479 0.016959 -0.001545 -0.018490 9.20608 6.00207 3.11103 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6.85460 0.029687 0.017222 0.010959 3.07489 2.08374 5.98170 0.020864 -0.008199 0.000921 15.79268 2.08374 3.45600 -0.020864 -0.008199 -0.000921 25.66393 6.12615 3.38977 -0.020864 0.008199 -0.000921 12.94615 6.12615 5.91547 0.020864 0.008199 0.000921 21.13513 5.97255 1.28873 -0.037568 -0.008169 -0.012677 17.47495 5.97255 8.01651 0.037568 -0.008169 0.012677 7.60370 2.23734 8.08274 0.037568 0.008169 0.012677 11.26388 2.23734 1.35496 -0.037568 0.008169 -0.012677 20.03056 6.46114 2.28486 0.029735 -0.000065 0.012873 18.57952 6.46114 7.02037 -0.029735 -0.000065 -0.012873 8.70827 1.74875 7.08661 -0.029735 0.000065 -0.012873 10.15931 1.74875 2.35110 0.029735 0.000065 0.012873 20.36098 1.78782 5.94473 0.007882 0.002573 -0.007249 18.24910 1.78782 3.36051 -0.007882 0.002573 0.007249 8.37785 6.42207 3.42674 -0.007882 -0.002573 0.007249 10.48973 6.42207 6.01096 0.007882 -0.002573 -0.007249 19.13586 1.56305 6.88530 -0.006772 0.029399 -0.043087 19.47422 1.56305 2.41994 0.006772 0.029399 0.043087 9.60297 6.64684 2.48617 0.006772 -0.029399 0.043087 9.26461 6.64684 6.95153 -0.006772 -0.029399 -0.043087 3.71292 2.04243 3.16917 0.003622 0.016350 -0.005512 15.15465 2.04243 6.26854 -0.003622 0.016350 0.005512 25.02591 6.16745 6.20230 -0.003622 -0.016350 0.005512 13.58417 6.16745 3.10293 0.003622 -0.016350 -0.005512 22.49263 3.20455 2.61990 0.017942 0.002498 0.014337 16.11745 3.20455 6.68534 -0.017942 0.002498 -0.014337 6.24619 5.00534 6.75157 -0.017942 -0.002498 -0.014337 12.62138 5.00534 2.68613 0.017942 -0.002498 0.014337 13.02932 0.00000 7.62330 -0.010428 0.000000 0.019925 5.83826 0.00000 1.81441 0.010428 -0.000000 -0.019925 12.10951 0.00000 8.93823 0.009067 0.000000 0.005639 6.75807 0.00000 0.49948 -0.009067 -0.000000 -0.005639 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6506959717 eV energy without entropy= -676.6506959717 energy(sigma->0) = -676.65069597 d Force = 0.3808832E-02[ 0.160E-02, 0.601E-02] d Energy = 0.3009155E-02 0.800E-03 d Force =-0.2869191E+01[-0.288E+01,-0.286E+01] d Ewald = 0.6285680E+01-0.915E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2155993E-01 (-0.1187097E+00) number of electron 559.9999862 magnetization augmentation part 35.1838212 magnetization free energy = -0.676672322397E+03 energy without entropy= -0.676672322397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1500395E-01 (-0.6664859E-02) number of electron 559.9999862 magnetization augmentation part 35.1074845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 free energy = -0.676657318448E+03 energy without entropy= -0.676657318448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1847311E-02 (-0.5652949E-03) number of electron 559.9999862 magnetization augmentation part 35.0974823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 1.1071 1.3912 free energy = -0.676655471137E+03 energy without entropy= -0.676655471137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2513999E-03 (-0.1077389E-03) number of electron 559.9999862 magnetization augmentation part 35.1117508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 1.1321 1.1321 1.6082 free energy = -0.676655219737E+03 energy without entropy= -0.676655219737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4298035E-04 (-0.7963156E-05) number of electron 559.9999862 magnetization augmentation part 35.1117508 magnetization free energy = -0.676655176757E+03 energy without entropy= -0.676655176757E+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 -35.5541 2 -35.5541 3 -35.2548 4 -35.2548 5 -35.1648 6 -35.1648 7 -35.1648 8 -35.1648 9 -39.4272 10 -39.9567 11 -39.2109 12 -39.2109 13 -39.1110 14 -39.1109 15 -39.1110 16 -39.1109 17 -95.0967 18 -95.0966 19 -95.0967 20 -95.0966 21 -94.9410 22 -94.9410 23 -94.9410 24 -94.9410 25 -93.9843 26 -93.9843 27 -93.6547 28 -93.6547 29 -93.3902 30 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0.010937 -0.000000 -0.013234 1.80171 0.00000 2.14876 -0.017407 0.000000 0.003847 17.07418 0.00000 7.28621 0.017407 -0.000000 -0.003847 0.71753 0.00000 3.23471 0.020532 0.000000 0.015503 18.15835 0.00000 6.20026 -0.020532 -0.000000 -0.015503 10.73544 0.00000 7.16235 0.010641 0.000000 0.007849 8.14045 0.00000 2.27261 -0.010641 -0.000000 -0.007849 9.23615 0.00000 7.58744 0.006190 -0.000000 -0.026562 9.63973 0.00000 1.84753 -0.006190 0.000000 0.026562 4.28494 2.50037 6.92171 0.027002 -0.016074 0.010331 14.59094 2.50037 2.51326 -0.027002 -0.016074 -0.010331 24.46866 5.71685 2.44282 -0.027002 0.016074 -0.010331 14.16265 5.71685 6.85127 0.027002 0.016074 0.010331 3.07552 2.08531 5.98370 -0.006314 -0.039724 -0.012606 15.80036 2.08531 3.45127 0.006314 -0.039724 0.012606 25.67808 6.13192 3.38083 0.006314 0.039724 0.012606 12.95323 6.13192 5.91326 -0.006314 0.039724 -0.012606 21.14718 5.97744 1.27950 -0.010916 -0.008278 -0.011376 17.48413 5.97744 8.01459 0.010916 -0.008278 0.011376 7.60642 2.23978 8.08503 0.010916 0.008278 0.011376 11.26947 2.23978 1.34994 -0.010916 0.008278 -0.011376 20.04421 6.46674 2.27806 0.039782 -0.015234 -0.003648 18.58710 6.46674 7.01604 -0.039782 -0.015234 0.003648 8.70939 1.75048 7.08647 -0.039782 0.015234 0.003648 10.16650 1.75048 2.34849 0.039782 0.015234 -0.003648 20.37158 1.78999 5.93911 -0.014457 0.005185 0.006170 18.25972 1.78999 3.35498 0.014457 0.005185 -0.006170 8.38201 6.42723 3.42542 0.014457 -0.005185 -0.006170 10.49387 6.42723 6.00955 -0.014457 -0.005185 0.006170 19.14458 1.56570 6.87916 -0.015414 -0.002412 -0.016617 19.48673 1.56570 2.41494 0.015414 -0.002412 0.016617 9.60902 6.65153 2.48537 0.015414 0.002412 0.016617 9.26686 6.65153 6.94959 -0.015414 0.002412 -0.016617 3.71428 2.04490 3.16912 -0.001146 0.019149 -0.006906 15.16160 2.04490 6.26584 0.001146 0.019149 0.006906 25.03931 6.17233 6.19541 0.001146 -0.019149 0.006906 13.59199 6.17233 3.09869 -0.001146 -0.019149 -0.006906 22.50649 3.20779 2.61239 0.000040 -0.000642 0.002950 16.12482 3.20779 6.68170 -0.000040 -0.000642 -0.002950 6.24711 5.00943 6.75214 -0.000040 0.000642 -0.002950 12.62878 5.00943 2.68283 0.000040 0.000642 0.002950 13.03428 0.00000 7.62282 0.015551 0.000000 0.019037 5.84160 0.00000 1.81214 -0.015551 -0.000000 -0.019037 12.11393 0.00000 8.93834 0.018780 -0.000000 -0.004879 6.76195 0.00000 0.49662 -0.018780 0.000000 0.004879 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6551767567 eV energy without entropy= -676.6551767567 energy(sigma->0) = -676.65517676 d Force = 0.2741698E-02[-0.106E-02, 0.654E-02] d Energy = 0.4480785E-02-0.174E-02 d Force =-0.9574288E+01[-0.959E+01,-0.956E+01] d Ewald =-0.2432173E+02 0.147E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004481 1 .order -0.004224 -0.009035 0.000587 (g-gl).g = 0.151E-01 g.g = 0.148E-01 gl.gl = 0.183E-01 g(Force) = 0.135E-01 g(Stress)= 0.132E-02 ortho =-0.312E-03 gamma = 0.82804 trial = 0.62017 opt step = 0.58232 (harmonic = 0.58232) maximal distance =0.00284536 next E = -676.654938 (d E = -0.00424) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1864949E-04 (-0.4630563E-03) number of electron 559.9999861 magnetization augmentation part 35.1114676 magnetization free energy = -0.676655238387E+03 energy without entropy= -0.676655238387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7081022E-04 (-0.2544263E-04) number of electron 559.9999861 magnetization augmentation part 35.1114676 magnetization free energy = -0.676655167576E+03 energy without entropy= -0.676655167576E+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 -35.5523 2 -35.5523 3 -35.2527 4 -35.2527 5 -35.1630 6 -35.1630 7 -35.1630 8 -35.1630 9 -39.4272 10 -39.9533 11 -39.2089 12 -39.2089 13 -39.1082 14 -39.1082 15 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2.00000 223 -2.1277 2.00000 224 -1.9928 2.00000 225 -1.9795 2.00000 226 -1.9794 2.00000 227 -1.9604 2.00000 228 -1.9312 2.00000 229 -1.8326 2.00000 230 -1.8263 2.00000 231 -1.7972 2.00000 232 -1.7873 2.00000 233 -1.7736 2.00000 234 -1.7701 2.00000 235 -1.7378 2.00000 236 -1.6992 2.00000 237 -1.6521 2.00000 238 -1.6224 2.00000 239 -1.5394 2.00000 240 -1.5305 2.00000 241 -1.5271 2.00000 242 -1.4999 2.00000 243 -1.4481 2.00000 244 -1.4250 2.00000 245 -1.3679 2.00000 246 -1.3182 2.00000 247 -1.3159 2.00000 248 -1.3108 2.00000 249 -1.2480 2.00000 250 -1.2435 2.00000 251 -1.2230 2.00000 252 -1.1922 2.00000 253 -1.1921 2.00000 254 -1.1833 2.00000 255 -1.1634 2.00000 256 -1.1556 2.00000 257 -1.1005 2.00000 258 -1.0967 2.00000 259 -1.0945 2.00000 260 -1.0745 2.00000 261 -1.0636 2.00000 262 -1.0538 2.00000 263 -1.0447 2.00000 264 -1.0381 2.00000 265 -0.9934 2.00000 266 -0.9930 2.00000 267 -0.9592 2.00000 268 -0.9583 2.00000 269 -0.9311 2.00000 270 -0.9270 2.00000 271 -0.9201 2.00000 272 -0.9114 2.00000 273 -0.8764 2.00000 274 -0.8634 2.00000 275 -0.8016 2.00000 276 -0.7654 2.00000 277 -0.7650 2.00000 278 -0.7531 2.00000 279 -0.6392 2.00000 280 -0.6254 2.00000 281 4.2383 0.00000 282 5.2205 0.00000 283 5.5059 0.00000 284 5.9354 0.00000 285 6.0554 0.00000 286 6.1449 0.00000 287 6.1876 0.00000 288 6.3144 0.00000 289 6.3504 0.00000 290 6.3648 0.00000 291 6.7139 0.00000 292 6.7154 0.00000 293 6.7829 0.00000 294 6.8747 0.00000 295 6.9890 0.00000 296 6.9935 0.00000 297 7.1113 0.00000 298 7.1496 0.00000 299 7.2223 0.00000 300 7.2929 0.00000 301 7.3855 0.00000 302 7.3970 0.00000 303 7.4292 0.00000 304 7.4778 0.00000 305 7.4806 0.00000 306 7.5296 0.00000 307 7.5646 0.00000 308 7.5772 0.00000 309 7.6477 0.00000 310 7.6649 0.00000 311 7.6989 0.00000 312 7.7675 0.00000 313 7.7733 0.00000 314 7.7909 0.00000 315 7.8582 0.00000 316 7.8925 0.00000 317 7.9077 0.00000 318 7.9128 0.00000 319 7.9373 0.00000 320 7.9642 0.00000 321 7.9681 0.00000 322 7.9715 0.00000 323 8.0635 0.00000 324 8.1055 0.00000 325 8.1332 0.00000 326 8.1597 0.00000 327 8.1709 0.00000 328 8.1793 0.00000 329 8.2092 0.00000 330 8.3477 0.00000 331 8.3828 0.00000 332 8.4003 0.00000 333 8.4183 0.00000 334 8.4452 0.00000 335 8.4805 0.00000 336 8.5058 0.00000 337 8.5194 0.00000 338 8.5466 0.00000 339 8.5773 0.00000 340 8.5975 0.00000 341 8.6314 0.00000 342 8.6595 0.00000 343 8.6738 0.00000 344 8.7031 0.00000 345 8.7351 0.00000 346 8.7756 0.00000 347 8.7865 0.00000 348 8.7893 0.00000 349 8.8327 0.00000 350 8.8766 0.00000 351 8.8828 0.00000 352 8.9057 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9855 2.00000 4 -27.9855 2.00000 5 -27.8915 2.00000 6 -27.8915 2.00000 7 -27.8846 2.00000 8 -27.8846 2.00000 9 -23.4823 2.00000 10 -23.4750 2.00000 11 -23.4213 2.00000 12 -23.4169 2.00000 13 -23.3095 2.00000 14 -23.3011 2.00000 15 -23.2531 2.00000 16 -23.2481 2.00000 17 -20.6514 2.00000 18 -20.6439 2.00000 19 -20.3042 2.00000 20 -20.2892 2.00000 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0.5361041E-04[ 0.429E-04, 0.644E-04] d Energy =-0.9180367E-05 0.628E-04 d Force = 0.5848789E+00[ 0.585E+00, 0.585E+00] d Ewald = 0.1484412E+01-0.900E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1168969E-01 (-0.1241691E+00) number of electron 559.9999866 magnetization augmentation part 35.1698983 magnetization free energy = -0.676666928079E+03 energy without entropy= -0.676666928079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6971601E-02 (-0.5280217E-02) number of electron 559.9999866 magnetization augmentation part 35.1144495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9104 0.9104 free energy = -0.676659956478E+03 energy without entropy= -0.676659956478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1199979E-02 (-0.2871680E-03) number of electron 559.9999866 magnetization augmentation part 35.1097392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 1.1927 1.4758 free energy = -0.676658756498E+03 energy without entropy= -0.676658756498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.2774587E-03 (-0.1237168E-03) number of electron 559.9999866 magnetization augmentation part 35.1216684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 1.8427 1.0630 0.8051 free energy = -0.676658479040E+03 energy without entropy= -0.676658479040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2110102E-04 (-0.1193206E-04) number of electron 559.9999866 magnetization augmentation part 35.1216684 magnetization free energy = -0.676658457939E+03 energy without entropy= -0.676658457939E+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 -35.5646 2 -35.5646 3 -35.2617 4 -35.2617 5 -35.1729 6 -35.1729 7 -35.1729 8 -35.1729 9 -39.4478 10 -39.9849 11 -39.2236 12 -39.2236 13 -39.1318 14 -39.1318 15 -39.1318 16 -39.1318 17 -95.0943 18 -95.0943 19 -95.0943 20 -95.0943 21 -94.9410 22 -94.9410 23 -94.9410 24 -94.9410 25 -93.9848 26 -93.9848 27 -93.6619 28 -93.6619 29 -93.3981 30 -93.3981 31 -93.3981 32 -93.3981 33 -74.4908 34 -74.4908 35 -74.4908 36 -74.4908 37 -74.5619 38 -74.5619 39 -74.5619 40 -74.5619 41 -74.6213 42 -74.6213 43 -74.6213 44 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----------------------------------------------------------------------------------------------- 0.562E-10 -.695E-10 -.288E-09 0.101E-12 -.209E-12 0.242E-12 0.178E-14 0.153E-13 0.533E-14 0.720E-11 0.188E-10 0.168E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29849 0.00000 3.91854 -0.000860 0.000000 0.006151 5.58135 0.00000 5.51182 0.000860 -0.000000 -0.006151 2.95006 0.00000 8.87772 -0.008342 -0.000000 -0.011290 15.92978 0.00000 0.55265 0.008342 0.000000 0.011290 22.83203 5.03959 7.95165 -0.008540 -0.002737 0.005696 15.81118 5.03959 1.33029 0.008540 -0.002737 -0.005696 5.92949 3.18281 1.40450 0.008540 0.002737 -0.005696 12.95035 3.18281 8.02586 -0.008540 0.002737 0.005696 9.43992 0.00000 4.71518 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49908 4.11120 4.75229 0.000000 0.000000 -0.000000 14.38076 4.11120 4.67807 0.000000 0.000000 -0.000000 19.54444 4.07921 2.23742 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0.001073 12.63302 5.01233 2.67921 0.000825 0.002945 -0.001073 13.03676 0.00000 7.62100 0.015811 0.000000 0.019942 5.84307 0.00000 1.80936 -0.015811 -0.000000 -0.019942 12.11607 0.00000 8.93628 0.022009 0.000000 0.011820 6.76377 0.00000 0.49408 -0.022009 -0.000000 -0.011820 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6584579388 eV energy without entropy= -676.6584579388 energy(sigma->0) = -676.65845794 d Force = 0.2716041E-02[-0.390E-03, 0.582E-02] d Energy = 0.3290362E-02-0.574E-03 d Force =-0.1801549E+02[-0.181E+02,-0.180E+02] d Ewald =-0.2815039E+02 0.101E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003290 1 .order -0.002958 -0.005826 -0.000091 (g-gl).g = 0.131E-01 g.g = 0.121E-01 gl.gl = 0.148E-01 g(Force) = 0.118E-01 g(Stress)= 0.289E-03 ortho =-0.145E-02 gamma = 0.88339 trial = 0.53982 opt step = 0.54838 (harmonic = 0.54838) maximal distance =0.00243185 next E = -676.658127 (d E = -0.00296) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3533793E-04 (-0.3248358E-04) number of electron 559.9999866 magnetization augmentation part 35.1211077 magnetization free energy = -0.676658443702E+03 energy without entropy= -0.676658443702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.3720299E-05 (-0.2344474E-05) number of electron 559.9999866 magnetization augmentation part 35.1211077 magnetization free energy = -0.676658439982E+03 energy without entropy= -0.676658439982E+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 -35.5652 2 -35.5652 3 -35.2620 4 -35.2620 5 -35.1728 6 -35.1728 7 -35.1728 8 -35.1728 9 -39.4479 10 -39.9857 11 -39.2227 12 -39.2227 13 -39.1321 14 -39.1321 15 -39.1321 16 -39.1321 17 -95.0963 18 -95.0963 19 -95.0963 20 -95.0963 21 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0.000202 0.009888 25.04692 6.17533 6.18779 -0.000732 -0.000202 0.009888 13.59650 6.17533 3.09394 0.000732 -0.000202 -0.009888 22.51485 3.21011 2.60487 0.000616 -0.002978 -0.001430 16.12857 3.21011 6.67686 -0.000616 -0.002978 0.001430 6.24682 5.01238 6.75114 -0.000616 0.002978 0.001430 12.63309 5.01238 2.67915 0.000616 0.002978 -0.001430 13.03681 0.00000 7.62097 0.016452 0.000000 0.019785 5.84310 0.00000 1.80932 -0.016452 -0.000000 -0.019785 12.11611 0.00000 8.93625 0.022250 0.000000 0.012767 6.76380 0.00000 0.49404 -0.022250 -0.000000 -0.012767 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6584399816 eV energy without entropy= -676.6584399816 energy(sigma->0) = -676.65843998 d Force =-0.6742914E-05[-0.730E-05,-0.618E-05] d Energy =-0.1795721E-04 0.112E-04 d Force =-0.2861766E+00[-0.286E+00,-0.286E+00] d Ewald =-0.4468482E+00 0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.3867988E-02 (-0.4374437E-01) number of electron 559.9999874 magnetization augmentation part 35.1416483 magnetization free energy = -0.676662311690E+03 energy without entropy= -0.676662311690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1270513E-02 (-0.1352777E-02) number of electron 559.9999874 magnetization augmentation part 35.1169291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 1.1209 free energy = -0.676661041177E+03 energy without entropy= -0.676661041177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3899398E-03 (-0.1089902E-03) number of electron 559.9999874 magnetization augmentation part 35.1120038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 1.2079 1.3193 free energy = -0.676660651237E+03 energy without entropy= -0.676660651237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.7672474E-04 (-0.2117338E-04) number of electron 559.9999874 magnetization augmentation part 35.1120038 magnetization free energy = -0.676660574512E+03 energy without entropy= -0.676660574512E+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 -35.5753 2 -35.5753 3 -35.2670 4 -35.2670 5 -35.1797 6 -35.1797 7 -35.1797 8 -35.1797 9 -39.4521 10 -39.9907 11 -39.2337 12 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0.443E-06 0.201E+02 0.699E+01 -.430E-11 -.271E+01 -.762E-03 -.854E-07 0.528E-03 0.850E+01 -.978E-06 -.802E+02 -.857E+01 -.324E-06 0.883E+02 0.870E-01 -.129E-10 -.810E+01 -.314E-03 0.771E-07 0.149E-02 -.850E+01 0.978E-06 0.802E+02 0.857E+01 0.324E-06 -.883E+02 -.870E-01 0.129E-10 0.810E+01 0.314E-03 -.771E-07 -.149E-02 ----------------------------------------------------------------------------------------------- 0.112E-09 0.146E-09 -.364E-09 -.341E-12 -.298E-12 0.568E-13 0.195E-13 0.135E-13 -.888E-14 -.170E-10 -.390E-10 0.184E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29881 0.00000 3.91604 -0.001654 0.000000 0.005359 5.58020 0.00000 5.51126 0.001654 -0.000000 -0.005359 2.94751 0.00000 8.87816 -0.012165 -0.000000 -0.011015 15.93151 0.00000 0.54914 0.012165 0.000000 0.011015 22.83146 5.04178 7.94748 -0.010124 -0.003923 0.005507 15.81283 5.04178 1.32591 0.010124 -0.003923 -0.005507 5.93019 3.18423 1.40287 0.010124 0.003923 -0.005507 12.94882 3.18423 8.02444 -0.010124 0.003923 0.005507 9.43951 0.00000 4.71365 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49819 4.11300 4.75213 0.000000 -0.000000 -0.000000 14.38082 4.11300 4.67517 0.000000 -0.000000 -0.000000 19.54530 4.08055 2.23221 -0.004169 -0.001888 0.000176 19.09898 4.08055 7.04118 0.004169 -0.001888 -0.000176 9.21635 4.14546 7.11814 0.004169 0.001888 -0.000176 9.66266 4.14546 2.30917 -0.004169 0.001888 0.000176 21.22565 5.44249 4.80181 -0.074754 0.003633 0.008433 17.41863 5.44249 4.47158 0.074754 0.003633 -0.008433 7.53599 2.78352 4.54854 0.074754 -0.003633 -0.008433 11.34302 2.78352 4.87877 -0.074754 -0.003633 0.008433 16.93441 2.74930 9.28267 0.010159 -0.015099 0.004927 21.70987 2.74930 -0.00928 -0.010159 -0.015099 -0.004927 11.82724 5.47670 0.06768 -0.010159 0.015099 -0.004927 7.05177 5.47670 9.35962 0.010159 0.015099 0.004927 3.96415 0.00000 2.58500 0.000396 -0.000000 -0.011681 14.91487 0.00000 6.84230 -0.000396 0.000000 0.011681 2.12019 0.00000 5.79454 0.002830 -0.000000 -0.012163 16.75883 0.00000 3.63277 -0.002830 0.000000 0.012163 23.19946 6.45474 1.10750 0.011597 -0.000447 -0.002092 15.44483 6.45474 8.16589 -0.011597 -0.000447 0.002092 5.56219 1.77127 8.24285 -0.011597 0.000447 0.002092 13.31682 1.77127 1.18446 0.011597 0.000447 -0.002092 20.34664 3.79357 8.63564 -0.010271 0.006127 -0.032039 18.29765 3.79357 0.63775 0.010271 0.006127 0.032039 8.41501 4.43244 0.71471 0.010271 -0.006127 0.032039 10.46400 4.43244 8.71259 -0.010271 -0.006127 -0.032039 20.79693 4.39904 3.85644 0.009243 -0.006518 -0.006579 17.84735 4.39904 5.41695 -0.009243 -0.006518 0.006579 7.96472 3.82697 5.49391 -0.009243 0.006518 0.006579 10.91429 3.82697 3.93339 0.009243 0.006518 -0.006579 20.67749 5.17085 6.15564 0.003608 -0.014109 -0.010559 17.96679 5.17085 3.11775 -0.003608 -0.014109 0.010559 8.08415 3.05516 3.19471 -0.003608 0.014109 0.010559 10.79486 3.05516 6.23260 0.003608 0.014109 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-0.006171 15.16468 2.04853 6.25981 -0.001183 0.017915 0.006171 25.04732 6.17748 6.18286 -0.001183 -0.017915 0.006171 13.59696 6.17748 3.09054 0.001183 -0.017915 -0.006171 22.51624 3.21154 2.59959 0.002317 0.000168 -0.000106 16.12804 3.21154 6.67380 -0.002317 0.000168 0.000106 6.24541 5.01447 6.75076 -0.002317 -0.000168 0.000106 12.63360 5.01447 2.67655 0.002317 -0.000168 -0.000106 13.03640 0.00000 7.62022 -0.003493 0.000000 0.020306 5.84262 0.00000 1.80708 0.003493 -0.000000 -0.020306 12.11570 0.00000 8.93537 0.016310 -0.000000 -0.006650 6.76332 0.00000 0.49194 -0.016310 0.000000 0.006650 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6605745122 eV energy without entropy= -676.6605745122 energy(sigma->0) = -676.66057451 d Force = 0.2011348E-02[ 0.104E-02, 0.298E-02] d Energy = 0.2134531E-02-0.123E-03 d Force =-0.5899833E+01[-0.590E+01,-0.590E+01] d Ewald =-0.1152296E+02 0.562E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002135 1 .order -0.002167 -0.003370 -0.000964 (g-gl).g = 0.597E-02 g.g = 0.629E-02 gl.gl = 0.121E-01 g(Force) = 0.593E-02 g(Stress)= 0.358E-03 ortho =-0.127E-03 gamma = 0.49499 trial = 0.54153 opt step = 0.75859 (harmonic = 0.75859) maximal distance =0.00299032 next E = -676.660801 (d E = -0.00236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.3354662E-03 (-0.6951652E-02) number of electron 559.9999878 magnetization augmentation part 35.1256555 magnetization free energy = -0.676660986703E+03 energy without entropy= -0.676660986703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2192184E-03 (-0.2133219E-03) number of electron 559.9999878 magnetization augmentation part 35.1158782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 1.1381 free energy = -0.676660767485E+03 energy without entropy= -0.676660767485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6793236E-04 (-0.1707546E-04) number of electron 559.9999878 magnetization augmentation part 35.1158782 magnetization free energy = -0.676660699552E+03 energy without entropy= -0.676660699552E+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 -35.5810 2 -35.5810 3 -35.2698 4 -35.2698 5 -35.1833 6 -35.1833 7 -35.1833 8 -35.1833 9 -39.4529 10 -39.9915 11 -39.2383 12 -39.2383 13 -39.1358 14 -39.1358 15 -39.1358 16 -39.1358 17 -95.0987 18 -95.0987 19 -95.0987 20 -95.0987 21 -94.9488 22 -94.9488 23 -94.9488 24 -94.9488 25 -93.9927 26 -93.9927 27 -93.6711 28 -93.6711 29 -93.4060 30 -93.4060 31 -93.4060 32 -93.4060 33 -74.5000 34 -74.5000 35 -74.5000 36 -74.5000 37 -74.5528 38 -74.5528 39 -74.5528 40 -74.5528 41 -74.6083 42 -74.6083 43 -74.6083 44 -74.6083 45 -74.7352 46 -74.7352 47 -74.7352 48 -74.7352 49 -74.6556 50 -74.6556 51 -74.6556 52 -74.6556 53 -74.6024 54 -74.6024 55 -74.6024 56 -74.6024 57 -74.6867 58 -74.6867 59 -74.6867 60 -74.6867 61 -74.2713 62 -74.2713 63 -74.2713 64 -74.2713 65 -75.9820 66 -75.9820 67 -75.4346 68 -75.4346 69 -75.3270 70 -75.3270 71 -75.3270 72 -75.3270 73 -74.9765 74 -74.9765 75 -74.9765 76 -74.9765 77 -75.2477 78 -75.2477 79 -75.2477 80 -75.2477 81 -75.1767 82 -75.1766 83 -75.1767 84 -75.1766 85 -75.2600 86 -75.2600 87 -39.1573 88 -39.1573 89 -39.7155 90 -39.7155 91 -38.2331 92 -38.2331 93 -39.5739 94 -39.5739 95 -38.3951 96 -38.3951 97 -38.3951 98 -38.3951 99 -38.9232 100 -38.9233 101 -38.9232 102 -38.9233 103 -38.2399 104 -38.2397 105 -38.2399 106 -38.2397 107 -38.7914 108 -38.7912 109 -38.7914 110 -38.7912 111 -38.8689 112 -38.8691 113 -38.8689 114 -38.8691 115 -38.9154 116 -38.9154 117 -38.9154 118 -38.9154 119 -38.6807 120 -38.6807 121 -38.6807 122 -38.6807 123 -38.4057 124 -38.4056 125 -38.4057 126 -38.4056 127 -38.6887 128 -38.6887 129 -38.8658 130 -38.8658 E-fermi : -0.3489 XC(G=0): -8.4453 alpha+bet : -7.5660 Fermi energy: -0.3488953784 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2977 2.00000 2 -28.2977 2.00000 3 -28.0017 2.00000 4 -28.0016 2.00000 5 -27.9109 2.00000 6 -27.9109 2.00000 7 -27.9040 2.00000 8 -27.9039 2.00000 9 -23.5058 2.00000 10 -23.4973 2.00000 11 -23.4443 2.00000 12 -23.4417 2.00000 13 -23.3300 2.00000 14 -23.3227 2.00000 15 -23.2746 2.00000 16 -23.2687 2.00000 17 -20.6661 2.00000 18 -20.6586 2.00000 19 -20.3196 2.00000 20 -20.3043 2.00000 21 -19.9893 2.00000 22 -19.9860 2.00000 23 -19.9615 2.00000 24 -19.9372 2.00000 25 -19.9103 2.00000 26 -19.9039 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0.010560 2.11975 0.00000 5.79450 0.002701 -0.000000 -0.011921 16.75890 0.00000 3.63161 -0.002701 0.000000 0.011921 23.20071 6.45573 1.10506 0.009026 0.000472 -0.002483 15.44391 6.45573 8.16498 -0.009026 0.000472 0.002483 5.56093 1.77169 8.24301 -0.009026 -0.000472 0.002483 13.31773 1.77169 1.18309 0.009026 -0.000472 -0.002483 20.34634 3.79405 8.63401 -0.009484 0.003789 -0.027300 18.29829 3.79405 0.63604 0.009484 0.003789 0.027300 8.41530 4.43336 0.71407 0.009484 -0.003789 0.027300 10.46335 4.43336 8.71204 -0.009484 -0.003789 -0.027300 20.79728 4.39986 3.85462 0.012488 -0.000424 -0.008728 17.84735 4.39986 5.41543 -0.012488 -0.000424 0.008728 7.96436 3.82756 5.49346 -0.012488 0.000424 0.008728 10.91430 3.82756 3.93265 0.012488 0.000424 -0.008728 20.67749 5.17146 6.15361 0.010646 -0.007261 -0.017045 17.96714 5.17146 3.11644 -0.010646 -0.007261 0.017045 8.08415 3.05596 3.19447 -0.010646 0.007261 0.017045 10.79450 3.05596 6.23164 0.010646 0.007261 -0.017045 20.78775 6.79772 4.32675 -0.010158 0.019777 -0.007066 17.85688 6.79772 4.94330 0.010158 0.019777 0.007066 7.97389 1.42969 5.02133 0.010158 -0.019777 0.007066 10.90476 1.42969 4.40478 -0.010158 -0.019777 -0.007066 20.31002 1.40200 9.14069 -0.009701 0.001150 0.006350 18.33461 1.40200 0.12936 0.009701 0.001150 -0.006350 8.45162 6.82542 0.20739 0.009701 -0.001150 -0.006350 10.42703 6.82542 9.21872 -0.009701 -0.001150 0.006350 21.19772 3.05352 1.36434 -0.012319 0.003485 0.027653 17.44691 3.05352 7.90571 0.012319 0.003485 -0.027653 7.56392 5.17390 7.98374 0.012319 -0.003485 -0.027653 11.31473 5.17390 1.44237 -0.012319 -0.003485 0.027653 22.71528 5.48981 4.88072 0.087184 -0.021330 0.007094 15.92935 5.48981 4.38933 -0.087184 -0.021330 -0.007094 6.04636 2.73760 4.46736 -0.087184 0.021330 -0.007094 12.83229 2.73760 4.95875 0.087184 0.021330 0.007094 3.41669 2.70825 0.14163 0.010805 0.001029 0.008319 15.46196 2.70825 9.28448 -0.010805 0.001029 -0.008319 25.34495 5.51917 9.20645 -0.010805 -0.001029 -0.008319 13.29968 5.51917 0.06360 0.010805 -0.001029 0.008319 0.81138 0.00000 2.26047 -0.020342 0.000000 0.042420 18.06728 0.00000 7.16564 0.020342 -0.000000 -0.042420 9.79428 0.00000 6.78411 0.047079 -0.000000 -0.036290 9.08438 0.00000 2.64200 -0.047079 0.000000 0.036290 3.64708 2.85258 6.22298 -0.014091 -0.038962 -0.025041 15.23158 2.85258 3.20313 0.014091 -0.038962 0.025041 25.11456 5.37484 3.12510 0.014091 0.038962 0.025041 13.53007 5.37484 6.14495 -0.014091 0.038962 -0.025041 20.18678 5.90948 1.47347 0.018153 -0.002811 0.006047 18.45784 5.90948 7.79657 -0.018153 -0.002811 -0.006047 8.57486 2.31794 7.87460 -0.018153 0.002811 -0.006047 10.30380 2.31794 1.55150 0.018153 0.002811 0.006047 19.54921 2.21485 6.24388 -0.029222 -0.006930 0.025392 19.09542 2.21485 3.02617 0.029222 -0.006930 -0.025392 9.21244 6.01257 3.10420 0.029222 0.006930 -0.025392 9.66622 6.01257 6.32191 -0.029222 0.006930 0.025392 3.58360 3.02534 3.25758 0.008196 -0.009122 0.001297 15.29506 3.02534 6.16852 -0.008196 -0.009122 -0.001297 25.17804 5.20208 6.09049 -0.008196 0.009122 -0.001297 13.46659 5.20208 3.17955 0.008196 0.009122 0.001297 12.10000 0.00000 7.95247 0.015554 0.000000 0.013320 6.77865 0.00000 1.47364 -0.015554 -0.000000 -0.013320 1.79881 0.00000 2.14804 -0.011649 0.000000 0.005713 17.07985 0.00000 7.27807 0.011649 -0.000000 -0.005713 0.71759 0.00000 3.23772 0.025912 -0.000000 -0.035652 18.16106 0.00000 6.18839 -0.025912 0.000000 0.035652 10.73515 0.00000 7.15813 -0.020613 -0.000000 -0.007906 8.14351 0.00000 2.26798 0.020613 0.000000 0.007906 9.23548 0.00000 7.58092 -0.022205 0.000000 0.007413 9.64318 0.00000 1.84519 0.022205 -0.000000 -0.007413 4.28302 2.50323 6.92045 0.004449 0.011234 -0.011191 14.59564 2.50323 2.50566 -0.004449 0.011234 0.011191 24.47862 5.72419 2.42763 -0.004449 -0.011234 0.011191 14.16600 5.72419 6.84242 0.004449 -0.011234 -0.011191 3.07404 2.08543 5.98385 0.028715 0.028452 -0.006595 15.80462 2.08543 3.44226 -0.028715 0.028452 0.006595 25.68760 6.14198 3.36423 -0.028715 -0.028452 0.006595 12.95703 6.14198 5.90582 0.028715 -0.028452 -0.006595 21.15577 5.98359 1.26190 -0.026040 -0.017339 -0.004986 17.48886 5.98359 8.00815 0.026040 -0.017339 0.004986 7.60587 2.24383 8.08618 0.026040 0.017339 0.004986 11.27278 2.24383 1.33993 -0.026040 0.017339 -0.004986 20.05823 6.47379 2.26526 0.034507 -0.018632 0.011914 18.58640 6.47379 7.00479 -0.034507 -0.018632 -0.011914 8.70341 1.75363 7.08282 -0.034507 0.018632 -0.011914 10.17524 1.75363 2.34329 0.034507 0.018632 0.011914 20.37652 1.79331 5.92721 -0.003687 0.007064 0.002314 18.26811 1.79331 3.34284 0.003687 0.007064 -0.002314 8.38512 6.43411 3.42087 0.003687 -0.007064 -0.002314 10.49353 6.43411 6.00524 -0.003687 -0.007064 0.002314 19.14729 1.56903 6.86479 0.005041 0.029834 -0.045596 19.49734 1.56903 2.40526 -0.005041 0.029834 0.045596 9.61435 6.65839 2.48329 -0.005041 -0.029834 0.045596 9.26430 6.65839 6.94282 0.005041 -0.029834 -0.045596 3.71416 2.04907 3.16720 0.001436 0.025005 -0.004702 15.16449 2.04907 6.25891 -0.001436 0.025005 0.004702 25.04748 6.17834 6.18088 -0.001436 -0.025005 0.004702 13.59715 6.17834 3.08917 0.001436 -0.025005 -0.004702 22.51679 3.21212 2.59747 0.002445 0.001530 0.000140 16.12783 3.21212 6.67258 -0.002445 0.001530 -0.000140 6.24485 5.01530 6.75061 -0.002445 -0.001530 -0.000140 12.63381 5.01530 2.67550 0.002445 -0.001530 0.000140 13.03623 0.00000 7.61993 -0.010853 0.000000 0.020449 5.84242 0.00000 1.80618 0.010853 -0.000000 -0.020449 12.11553 0.00000 8.93502 0.013991 -0.000000 -0.013691 6.76312 0.00000 0.49109 -0.013991 0.000000 0.013691 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6606995524 eV energy without entropy= -676.6606995524 energy(sigma->0) = -676.66069955 d Force = 0.2659163E-03[ 0.115E-03, 0.417E-03] d Energy = 0.1250403E-03 0.141E-03 d Force =-0.2365939E+01[-0.237E+01,-0.237E+01] d Ewald =-0.4619521E+01 0.225E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1634138E-02 (-0.1634238E-01) number of electron 559.9999882 magnetization augmentation part 35.1248442 magnetization free energy = -0.676662401623E+03 energy without entropy= -0.676662401623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1112032E-03 (-0.4079117E-03) number of electron 559.9999882 magnetization augmentation part 35.1160074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 1.1573 free energy = -0.676662290420E+03 energy without entropy= -0.676662290420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.9309671E-04 (-0.2808493E-04) number of electron 559.9999882 magnetization augmentation part 35.1160074 magnetization free energy = -0.676662197323E+03 energy without entropy= -0.676662197323E+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 -35.5849 2 -35.5849 3 -35.2717 4 -35.2717 5 -35.1861 6 -35.1861 7 -35.1861 8 -35.1861 9 -39.4538 10 -39.9942 11 -39.2389 12 -39.2389 13 -39.1368 14 -39.1368 15 -39.1368 16 -39.1368 17 -95.1003 18 -95.1003 19 -95.1003 20 -95.1003 21 -94.9508 22 -94.9508 23 -94.9508 24 -94.9508 25 -93.9933 26 -93.9933 27 -93.6725 28 -93.6725 29 -93.4073 30 -93.4073 31 -93.4073 32 -93.4073 33 -74.5027 34 -74.5027 35 -74.5027 36 -74.5027 37 -74.5539 38 -74.5539 39 -74.5539 40 -74.5539 41 -74.6119 42 -74.6119 43 -74.6119 44 -74.6119 45 -74.7408 46 -74.7408 47 -74.7408 48 -74.7408 49 -74.6580 50 -74.6580 51 -74.6580 52 -74.6580 53 -74.6033 54 -74.6033 55 -74.6033 56 -74.6033 57 -74.6810 58 -74.6810 59 -74.6810 60 -74.6810 61 -74.2726 62 -74.2726 63 -74.2726 64 -74.2726 65 -75.9839 66 -75.9839 67 -75.4375 68 -75.4375 69 -75.3275 70 -75.3276 71 -75.3275 72 -75.3276 73 -74.9800 74 -74.9800 75 -74.9800 76 -74.9800 77 -75.2503 78 -75.2502 79 -75.2503 80 -75.2502 81 -75.1786 82 -75.1786 83 -75.1786 84 -75.1786 85 -75.2614 86 -75.2614 87 -39.1577 88 -39.1577 89 -39.7220 90 -39.7220 91 -38.2388 92 -38.2388 93 -39.5724 94 -39.5724 95 -38.3991 96 -38.3992 97 -38.3991 98 -38.3992 99 -38.9301 100 -38.9301 101 -38.9301 102 -38.9301 103 -38.2441 104 -38.2438 105 -38.2441 106 -38.2438 107 -38.7930 108 -38.7928 109 -38.7930 110 -38.7928 111 -38.8697 112 -38.8699 113 -38.8697 114 -38.8699 115 -38.9216 116 -38.9216 117 -38.9216 118 -38.9216 119 -38.6845 120 -38.6846 121 -38.6845 122 -38.6846 123 -38.4073 124 -38.4072 125 -38.4073 126 -38.4072 127 -38.6905 128 -38.6905 129 -38.8682 130 -38.8682 E-fermi : -0.3542 XC(G=0): -8.4438 alpha+bet : -7.5637 Fermi energy: -0.3542120855 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3016 2.00000 2 -28.3015 2.00000 3 -28.0036 2.00000 4 -28.0035 2.00000 5 -27.9136 2.00000 6 -27.9136 2.00000 7 -27.9067 2.00000 8 -27.9066 2.00000 9 -23.5043 2.00000 10 -23.4958 2.00000 11 -23.4425 2.00000 12 -23.4400 2.00000 13 -23.3296 2.00000 14 -23.3223 2.00000 15 -23.2741 2.00000 16 -23.2682 2.00000 17 -20.6694 2.00000 18 -20.6620 2.00000 19 -20.3214 2.00000 20 -20.3062 2.00000 21 -19.9927 2.00000 22 -19.9894 2.00000 23 -19.9653 2.00000 24 -19.9410 2.00000 25 -19.9143 2.00000 26 -19.9079 2.00000 27 -19.8951 2.00000 28 -19.8775 2.00000 29 -19.8184 2.00000 30 -19.8141 2.00000 31 -19.7931 2.00000 32 -19.7931 2.00000 33 -19.7736 2.00000 34 -19.7692 2.00000 35 -19.7138 2.00000 36 -19.7099 2.00000 37 -19.5748 2.00000 38 -19.5676 2.00000 39 -19.3518 2.00000 40 -19.3232 2.00000 41 -19.2844 2.00000 42 -19.2823 2.00000 43 -19.2539 2.00000 44 -19.2513 2.00000 45 -19.2433 2.00000 46 -19.2349 2.00000 47 -19.2253 2.00000 48 -19.2049 2.00000 49 -19.1959 2.00000 50 -19.1848 2.00000 51 -19.1592 2.00000 52 -19.1436 2.00000 53 -19.1434 2.00000 54 -19.1251 2.00000 55 -19.0979 2.00000 56 -19.0738 2.00000 57 -19.0659 2.00000 58 -19.0642 2.00000 59 -19.0394 2.00000 60 -19.0169 2.00000 61 -18.9843 2.00000 62 -18.9648 2.00000 63 -13.6177 2.00000 64 -13.6168 2.00000 65 -13.1851 2.00000 66 -13.1846 2.00000 67 -13.1374 2.00000 68 -13.1360 2.00000 69 -12.9999 2.00000 70 -12.9986 2.00000 71 -11.8170 2.00000 72 -11.8165 2.00000 73 -11.7928 2.00000 74 -11.7910 2.00000 75 -11.7750 2.00000 76 -11.7748 2.00000 77 -11.5335 2.00000 78 -11.5320 2.00000 79 -11.5105 2.00000 80 -11.5028 2.00000 81 -11.5027 2.00000 82 -11.4965 2.00000 83 -11.4879 2.00000 84 -11.4873 2.00000 85 -11.4471 2.00000 86 -11.4444 2.00000 87 -11.4142 2.00000 88 -11.4128 2.00000 89 -11.4022 2.00000 90 -11.4018 2.00000 91 -11.3959 2.00000 92 -11.3914 2.00000 93 -11.3798 2.00000 94 -11.3784 2.00000 95 -9.6319 2.00000 96 -9.4476 2.00000 97 -9.3916 2.00000 98 -9.3389 2.00000 99 -9.2210 2.00000 100 -9.0591 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2.00000 151 -5.5811 2.00000 152 -5.5138 2.00000 153 -5.4886 2.00000 154 -5.4851 2.00000 155 -5.1547 2.00000 156 -5.0851 2.00000 157 -5.0634 2.00000 158 -4.8845 2.00000 159 -4.8594 2.00000 160 -4.8127 2.00000 161 -4.8010 2.00000 162 -4.6577 2.00000 163 -4.6350 2.00000 164 -4.5665 2.00000 165 -4.5144 2.00000 166 -4.4776 2.00000 167 -4.3325 2.00000 168 -4.3187 2.00000 169 -4.0204 2.00000 170 -3.9363 2.00000 171 -3.7834 2.00000 172 -3.7697 2.00000 173 -3.6652 2.00000 174 -3.6643 2.00000 175 -3.6537 2.00000 176 -3.6400 2.00000 177 -3.6392 2.00000 178 -3.5843 2.00000 179 -3.5816 2.00000 180 -3.5516 2.00000 181 -3.5173 2.00000 182 -3.4636 2.00000 183 -3.4174 2.00000 184 -3.4150 2.00000 185 -3.4015 2.00000 186 -3.3789 2.00000 187 -3.3391 2.00000 188 -3.2977 2.00000 189 -3.2787 2.00000 190 -3.2251 2.00000 191 -3.2029 2.00000 192 -3.1831 2.00000 193 -3.1788 2.00000 194 -3.1571 2.00000 195 -3.1319 2.00000 196 -3.0857 2.00000 197 -3.0506 2.00000 198 -3.0280 2.00000 199 -3.0055 2.00000 200 -3.0053 2.00000 201 -2.9320 2.00000 202 -2.8523 2.00000 203 -2.8264 2.00000 204 -2.8236 2.00000 205 -2.7980 2.00000 206 -2.7629 2.00000 207 -2.7417 2.00000 208 -2.6969 2.00000 209 -2.6379 2.00000 210 -2.6005 2.00000 211 -2.5465 2.00000 212 -2.5070 2.00000 213 -2.4815 2.00000 214 -2.4803 2.00000 215 -2.4659 2.00000 216 -2.4631 2.00000 217 -2.4344 2.00000 218 -2.3730 2.00000 219 -2.2426 2.00000 220 -2.2145 2.00000 221 -2.1999 2.00000 222 -2.1659 2.00000 223 -2.1483 2.00000 224 -2.0077 2.00000 225 -1.9947 2.00000 226 -1.9941 2.00000 227 -1.9770 2.00000 228 -1.9467 2.00000 229 -1.8481 2.00000 230 -1.8467 2.00000 231 -1.8080 2.00000 232 -1.8068 2.00000 233 -1.7865 2.00000 234 -1.7851 2.00000 235 -1.7504 2.00000 236 -1.7159 2.00000 237 -1.6650 2.00000 238 -1.6391 2.00000 239 -1.5538 2.00000 240 -1.5447 2.00000 241 -1.5435 2.00000 242 -1.5168 2.00000 243 -1.4624 2.00000 244 -1.4415 2.00000 245 -1.3773 2.00000 246 -1.3316 2.00000 247 -1.3260 2.00000 248 -1.3254 2.00000 249 -1.2569 2.00000 250 -1.2526 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18.26804 1.79393 3.34012 0.006565 0.011238 -0.002180 8.38498 6.43503 3.41975 0.006565 -0.011238 -0.002180 10.49226 6.43503 6.00428 -0.006565 -0.011238 0.002180 19.14589 1.56981 6.86119 -0.003213 0.019705 -0.033705 19.49747 1.56981 2.40358 0.003213 0.019705 0.033705 9.61441 6.65915 2.48321 0.003213 -0.019705 0.033705 9.26283 6.65915 6.94082 -0.003213 -0.019705 -0.033705 3.71375 2.04997 3.16664 0.004334 0.020661 -0.003635 15.16349 2.04997 6.25739 -0.004334 0.020661 0.003635 25.04655 6.17899 6.17776 -0.004334 -0.020661 0.003635 13.59681 6.17899 3.08701 0.004334 -0.020661 -0.003635 22.51660 3.21277 2.59422 0.004198 0.003027 0.001001 16.12675 3.21277 6.67055 -0.004198 0.003027 -0.001001 6.24369 5.01619 6.75018 -0.004198 -0.003027 -0.001001 12.63354 5.01619 2.67385 0.004198 -0.003027 0.001001 13.03525 0.00000 7.61939 -0.011376 0.000000 0.016874 5.84199 0.00000 1.80464 0.011376 -0.000000 -0.016874 12.11481 0.00000 8.93407 0.010846 -0.000000 -0.012220 6.76243 0.00000 0.48997 -0.010846 0.000000 0.012220 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6621973230 eV energy without entropy= -676.6621973230 energy(sigma->0) = -676.66219732 d Force = 0.1670215E-02[ 0.140E-02, 0.194E-02] d Energy = 0.1497771E-02 0.172E-03 d Force =-0.2749384E+01[-0.275E+01,-0.275E+01] d Ewald =-0.5130216E+01 0.238E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001498 1 .order -0.001548 -0.001849 -0.001247 (g-gl).g = 0.946E-02 g.g = 0.932E-02 gl.gl = 0.629E-02 g(Force) = 0.899E-02 g(Stress)= 0.326E-03 ortho =-0.359E-05 gamma = 1.50427 trial = 0.19857 opt step = 0.61012 (harmonic = 0.61012) maximal distance =0.00463355 next E = -676.663540 (d E = -0.00284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1954792E-02 (-0.7034485E-01) number of electron 559.9999892 magnetization augmentation part 35.1343104 magnetization free energy = -0.676664245212E+03 energy without entropy= -0.676664245212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4703829E-03 (-0.1753352E-02) number of electron 559.9999892 magnetization augmentation part 35.1151845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 1.1654 free energy = -0.676663774829E+03 energy without entropy= -0.676663774829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3942795E-03 (-0.1284059E-03) number of electron 559.9999892 magnetization augmentation part 35.1089024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 1.1190 1.4830 free energy = -0.676663380549E+03 energy without entropy= -0.676663380549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8321971E-04 (-0.2298010E-04) number of electron 559.9999892 magnetization augmentation part 35.1089024 magnetization free energy = -0.676663297330E+03 energy without entropy= -0.676663297330E+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 -35.5903 2 -35.5903 3 -35.2744 4 -35.2744 5 -35.1901 6 -35.1901 7 -35.1901 8 -35.1901 9 -39.4575 10 -40.0025 11 -39.2342 12 -39.2343 13 -39.1403 14 -39.1403 15 -39.1403 16 -39.1403 17 -95.1035 18 -95.1035 19 -95.1035 20 -95.1035 21 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2.00000 277 -0.7778 2.00000 278 -0.7676 2.00000 279 -0.6619 2.00000 280 -0.6464 2.00000 281 4.2058 0.00000 282 5.1749 0.00000 283 5.4734 0.00000 284 5.9047 0.00000 285 6.0200 0.00000 286 6.1177 0.00000 287 6.1579 0.00000 288 6.2651 0.00000 289 6.3189 0.00000 290 6.3241 0.00000 291 6.6852 0.00000 292 6.6868 0.00000 293 6.7583 0.00000 294 6.8463 0.00000 295 6.9652 0.00000 296 6.9675 0.00000 297 7.0783 0.00000 298 7.1268 0.00000 299 7.2058 0.00000 300 7.2730 0.00000 301 7.3628 0.00000 302 7.3702 0.00000 303 7.3981 0.00000 304 7.4507 0.00000 305 7.4596 0.00000 306 7.4980 0.00000 307 7.5370 0.00000 308 7.5520 0.00000 309 7.6222 0.00000 310 7.6374 0.00000 311 7.6886 0.00000 312 7.7508 0.00000 313 7.7520 0.00000 314 7.7759 0.00000 315 7.8394 0.00000 316 7.8694 0.00000 317 7.8891 0.00000 318 7.8908 0.00000 319 7.9142 0.00000 320 7.9351 0.00000 321 7.9443 0.00000 322 7.9511 0.00000 323 8.0361 0.00000 324 8.0850 0.00000 325 8.1006 0.00000 326 8.1294 0.00000 327 8.1495 0.00000 328 8.1719 0.00000 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0.022086 12.95611 6.14618 5.90022 -0.002775 0.006427 -0.022086 21.15422 5.98567 1.25025 -0.019848 -0.024319 -0.008873 17.48650 5.98567 8.00356 0.019848 -0.024319 0.008873 7.60329 2.24650 8.08653 0.019848 0.024319 0.008873 11.27102 2.24650 1.33321 -0.019848 0.024319 -0.008873 20.06210 6.47641 2.25754 0.029057 -0.029683 0.006788 18.57862 6.47641 6.99627 -0.029057 -0.029683 -0.006788 8.69541 1.75576 7.07924 -0.029057 0.029683 -0.006788 10.17890 1.75576 2.34050 0.029057 0.029683 0.006788 20.37282 1.79522 5.91934 -0.012672 0.019642 0.002216 18.26790 1.79522 3.33447 0.012672 0.019642 -0.002216 8.38469 6.43695 3.41744 0.012672 -0.019642 -0.002216 10.48962 6.43695 6.00230 -0.012672 -0.019642 0.002216 19.14298 1.57142 6.85373 -0.020889 -0.001211 -0.009300 19.49773 1.57142 2.40008 0.020889 -0.001211 0.009300 9.61453 6.66075 2.48305 0.020889 0.001211 0.009300 9.25978 6.66075 6.93669 -0.020889 0.001211 -0.009300 3.71289 2.05183 3.16549 0.010632 0.011691 -0.001265 15.16142 2.05183 6.25425 -0.010632 0.011691 0.001265 25.04462 6.18034 6.17128 -0.010632 -0.011691 0.001265 13.59610 6.18034 3.08253 0.010632 -0.011691 -0.001265 22.51620 3.21412 2.58747 0.008991 0.005851 0.003294 16.12451 3.21412 6.66634 -0.008991 0.005851 -0.003294 6.24131 5.01805 6.74931 -0.008991 -0.005851 -0.003294 12.63300 5.01805 2.67043 0.008991 -0.005851 0.003294 13.03322 0.00000 7.61829 -0.011972 0.000000 0.009109 5.84109 0.00000 1.80145 0.011972 -0.000000 -0.009109 12.11331 0.00000 8.93211 0.004569 -0.000000 -0.009272 6.76100 0.00000 0.48763 -0.004569 0.000000 0.009272 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6632973295 eV energy without entropy= -676.6632973295 energy(sigma->0) = -676.66329733 d Force = 0.1683178E-02[ 0.471E-03, 0.290E-02] d Energy = 0.1100006E-02 0.583E-03 d Force =-0.5709446E+01[-0.572E+01,-0.570E+01] d Ewald =-0.1064115E+02 0.493E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.8528830E-03 (-0.8726911E-02) number of electron 559.9999891 magnetization augmentation part 35.1155024 magnetization free energy = -0.676664233432E+03 energy without entropy= -0.676664233432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1309923E-03 (-0.2230389E-03) number of electron 559.9999891 magnetization augmentation part 35.1179831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 1.0576 free energy = -0.676664364425E+03 energy without entropy= -0.676664364425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3227205E-04 (-0.6665466E-05) number of electron 559.9999891 magnetization augmentation part 35.1179831 magnetization free energy = -0.676664332153E+03 energy without entropy= -0.676664332153E+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 -35.5898 2 -35.5898 3 -35.2725 4 -35.2725 5 -35.1882 6 -35.1882 7 -35.1882 8 -35.1882 9 -39.4564 10 -40.0032 11 -39.2300 12 -39.2300 13 -39.1389 14 -39.1389 15 -39.1389 16 -39.1389 17 -95.1033 18 -95.1032 19 -95.1033 20 -95.1032 21 -94.9546 22 -94.9545 23 -94.9546 24 -94.9545 25 -93.9879 26 -93.9879 27 -93.6725 28 -93.6725 29 -93.4076 30 -93.4077 31 -93.4076 32 -93.4077 33 -74.5100 34 -74.5100 35 -74.5100 36 -74.5100 37 -74.5586 38 -74.5586 39 -74.5586 40 -74.5586 41 -74.6218 42 -74.6218 43 -74.6218 44 -74.6218 45 -74.7514 46 -74.7514 47 -74.7514 48 -74.7514 49 -74.6672 50 -74.6672 51 -74.6672 52 -74.6672 53 -74.6068 54 -74.6068 55 -74.6068 56 -74.6068 57 -74.6699 58 -74.6699 59 -74.6699 60 -74.6699 61 -74.2702 62 -74.2702 63 -74.2702 64 -74.2702 65 -75.9917 66 -75.9917 67 -75.4475 68 -75.4475 69 -75.3260 70 -75.3260 71 -75.3260 72 -75.3260 73 -74.9940 74 -74.9940 75 -74.9940 76 -74.9940 77 -75.2594 78 -75.2593 79 -75.2594 80 -75.2593 81 -75.1807 82 -75.1807 83 -75.1807 84 -75.1807 85 -75.2648 86 -75.2648 87 -39.1655 88 -39.1655 89 -39.7368 90 -39.7368 91 -38.2557 92 -38.2557 93 -39.5773 94 -39.5773 95 -38.3978 96 -38.3978 97 -38.3978 98 -38.3978 99 -38.9399 100 -38.9399 101 -38.9399 102 -38.9399 103 -38.2659 104 -38.2656 105 -38.2659 106 -38.2656 107 -38.8083 108 -38.8081 109 -38.8083 110 -38.8081 111 -38.8803 112 -38.8805 113 -38.8803 114 -38.8805 115 -38.9378 116 -38.9378 117 -38.9378 118 -38.9378 119 -38.6929 120 -38.6929 121 -38.6929 122 -38.6929 123 -38.4112 124 -38.4112 125 -38.4112 126 -38.4112 127 -38.6984 128 -38.6984 129 -38.8767 130 -38.8767 E-fermi : -0.3626 XC(G=0): -8.4407 alpha+bet : -7.5595 Fermi energy: -0.3626372840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3063 2.00000 2 -28.3062 2.00000 3 -28.0044 2.00000 4 -28.0043 2.00000 5 -27.9157 2.00000 6 -27.9157 2.00000 7 -27.9087 2.00000 8 -27.9087 2.00000 9 -23.5030 2.00000 10 -23.4944 2.00000 11 -23.4405 2.00000 12 -23.4379 2.00000 13 -23.3306 2.00000 14 -23.3233 2.00000 15 -23.2749 2.00000 16 -23.2689 2.00000 17 -20.6820 2.00000 18 -20.6746 2.00000 19 -20.3309 2.00000 20 -20.3156 2.00000 21 -19.9969 2.00000 22 -19.9937 2.00000 23 -19.9788 2.00000 24 -19.9545 2.00000 25 -19.9189 2.00000 26 -19.9120 2.00000 27 -19.9091 2.00000 28 -19.8896 2.00000 29 -19.8242 2.00000 30 -19.8211 2.00000 31 -19.8042 2.00000 32 -19.8039 2.00000 33 -19.7791 2.00000 34 -19.7752 2.00000 35 -19.7308 2.00000 36 -19.7271 2.00000 37 -19.5902 2.00000 38 -19.5831 2.00000 39 -19.3572 2.00000 40 -19.3233 2.00000 41 -19.2870 2.00000 42 -19.2833 2.00000 43 -19.2652 2.00000 44 -19.2537 2.00000 45 -19.2503 2.00000 46 -19.2372 2.00000 47 -19.2349 2.00000 48 -19.1979 2.00000 49 -19.1977 2.00000 50 -19.1751 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2.00000 101 -9.0330 2.00000 102 -8.9133 2.00000 103 -8.4459 2.00000 104 -8.4271 2.00000 105 -8.2344 2.00000 106 -8.2057 2.00000 107 -7.9518 2.00000 108 -7.9008 2.00000 109 -7.8887 2.00000 110 -7.8704 2.00000 111 -7.8024 2.00000 112 -7.7563 2.00000 113 -7.7248 2.00000 114 -7.7122 2.00000 115 -7.6862 2.00000 116 -7.6634 2.00000 117 -7.6520 2.00000 118 -7.6380 2.00000 119 -7.6014 2.00000 120 -7.5622 2.00000 121 -7.5313 2.00000 122 -7.4760 2.00000 123 -7.4486 2.00000 124 -7.3335 2.00000 125 -7.2528 2.00000 126 -7.1654 2.00000 127 -7.1442 2.00000 128 -7.1169 2.00000 129 -6.9639 2.00000 130 -6.9347 2.00000 131 -6.7993 2.00000 132 -6.7915 2.00000 133 -6.7903 2.00000 134 -6.7417 2.00000 135 -6.7342 2.00000 136 -6.6599 2.00000 137 -6.6066 2.00000 138 -6.5342 2.00000 139 -6.5079 2.00000 140 -6.4457 2.00000 141 -6.4455 2.00000 142 -6.4118 2.00000 143 -6.3284 2.00000 144 -6.3212 2.00000 145 -6.1836 2.00000 146 -6.1575 2.00000 147 -6.0007 2.00000 148 -5.9478 2.00000 149 -5.7234 2.00000 150 -5.7169 2.00000 151 -5.5903 2.00000 152 -5.5221 2.00000 153 -5.4917 2.00000 154 -5.4850 2.00000 155 -5.1559 2.00000 156 -5.0852 2.00000 157 -5.0684 2.00000 158 -4.8880 2.00000 159 -4.8683 2.00000 160 -4.8231 2.00000 161 -4.8124 2.00000 162 -4.6606 2.00000 163 -4.6406 2.00000 164 -4.5790 2.00000 165 -4.5283 2.00000 166 -4.4888 2.00000 167 -4.3476 2.00000 168 -4.3332 2.00000 169 -4.0281 2.00000 170 -3.9474 2.00000 171 -3.7904 2.00000 172 -3.7728 2.00000 173 -3.6705 2.00000 174 -3.6668 2.00000 175 -3.6563 2.00000 176 -3.6461 2.00000 177 -3.6424 2.00000 178 -3.5873 2.00000 179 -3.5859 2.00000 180 -3.5569 2.00000 181 -3.5211 2.00000 182 -3.4684 2.00000 183 -3.4191 2.00000 184 -3.4164 2.00000 185 -3.4057 2.00000 186 -3.3761 2.00000 187 -3.3400 2.00000 188 -3.3057 2.00000 189 -3.2796 2.00000 190 -3.2258 2.00000 191 -3.2061 2.00000 192 -3.1873 2.00000 193 -3.1797 2.00000 194 -3.1632 2.00000 195 -3.1320 2.00000 196 -3.0885 2.00000 197 -3.0552 2.00000 198 -3.0316 2.00000 199 -3.0111 2.00000 200 -3.0085 2.00000 201 -2.9336 2.00000 202 -2.8545 2.00000 203 -2.8304 2.00000 204 -2.8272 2.00000 205 -2.8003 2.00000 206 -2.7662 2.00000 207 -2.7436 2.00000 208 -2.6984 2.00000 209 -2.6386 2.00000 210 -2.6020 2.00000 211 -2.5485 2.00000 212 -2.5143 2.00000 213 -2.4812 2.00000 214 -2.4809 2.00000 215 -2.4719 2.00000 216 -2.4688 2.00000 217 -2.4417 2.00000 218 -2.3761 2.00000 219 -2.2493 2.00000 220 -2.2195 2.00000 221 -2.2050 2.00000 222 -2.1723 2.00000 223 -2.1554 2.00000 224 -2.0089 2.00000 225 -1.9945 2.00000 226 -1.9941 2.00000 227 -1.9780 2.00000 228 -1.9541 2.00000 229 -1.8549 2.00000 230 -1.8528 2.00000 231 -1.8123 2.00000 232 -1.8054 2.00000 233 -1.7851 2.00000 234 -1.7846 2.00000 235 -1.7493 2.00000 236 -1.7198 2.00000 237 -1.6634 2.00000 238 -1.6434 2.00000 239 -1.5551 2.00000 240 -1.5457 2.00000 241 -1.5434 2.00000 242 -1.5173 2.00000 243 -1.4636 2.00000 244 -1.4424 2.00000 245 -1.3779 2.00000 246 -1.3328 2.00000 247 -1.3275 2.00000 248 -1.3266 2.00000 249 -1.2597 2.00000 250 -1.2537 2.00000 251 -1.2396 2.00000 252 -1.2036 2.00000 253 -1.2021 2.00000 254 -1.1931 2.00000 255 -1.1773 2.00000 256 -1.1713 2.00000 257 -1.1185 2.00000 258 -1.1130 2.00000 259 -1.1105 2.00000 260 -1.0904 2.00000 261 -1.0775 2.00000 262 -1.0698 2.00000 263 -1.0568 2.00000 264 -1.0560 2.00000 265 -1.0090 2.00000 266 -1.0032 2.00000 267 -0.9752 2.00000 268 -0.9702 2.00000 269 -0.9427 2.00000 270 -0.9337 2.00000 271 -0.9328 2.00000 272 -0.9248 2.00000 273 -0.8979 2.00000 274 -0.8733 2.00000 275 -0.8124 2.00000 276 -0.7757 2.00000 277 -0.7754 2.00000 278 -0.7668 2.00000 279 -0.6612 2.00000 280 -0.6456 2.00000 281 4.2075 0.00000 282 5.1751 0.00000 283 5.4758 0.00000 284 5.9073 0.00000 285 6.0218 0.00000 286 6.1200 0.00000 287 6.1594 0.00000 288 6.2648 0.00000 289 6.3214 0.00000 290 6.3254 0.00000 291 6.6876 0.00000 292 6.6892 0.00000 293 6.7603 0.00000 294 6.8475 0.00000 295 6.9672 0.00000 296 6.9694 0.00000 297 7.0795 0.00000 298 7.1291 0.00000 299 7.2082 0.00000 300 7.2755 0.00000 301 7.3650 0.00000 302 7.3716 0.00000 303 7.3992 0.00000 304 7.4518 0.00000 305 7.4623 0.00000 306 7.4990 0.00000 307 7.5393 0.00000 308 7.5541 0.00000 309 7.6249 0.00000 310 7.6395 0.00000 311 7.6894 0.00000 312 7.7515 0.00000 313 7.7542 0.00000 314 7.7768 0.00000 315 7.8414 0.00000 316 7.8709 0.00000 317 7.8908 0.00000 318 7.8925 0.00000 319 7.9159 0.00000 320 7.9352 0.00000 321 7.9456 0.00000 322 7.9533 0.00000 323 8.0384 0.00000 324 8.0868 0.00000 325 8.1027 0.00000 326 8.1305 0.00000 327 8.1501 0.00000 328 8.1735 0.00000 329 8.1872 0.00000 330 8.3360 0.00000 331 8.3614 0.00000 332 8.3811 0.00000 333 8.3863 0.00000 334 8.4236 0.00000 335 8.4588 0.00000 336 8.4901 0.00000 337 8.5068 0.00000 338 8.5270 0.00000 339 8.5486 0.00000 340 8.5844 0.00000 341 8.6083 0.00000 342 8.6432 0.00000 343 8.6571 0.00000 344 8.6732 0.00000 345 8.7142 0.00000 346 8.7592 0.00000 347 8.7685 0.00000 348 8.7771 0.00000 349 8.7966 0.00000 350 8.8655 0.00000 351 8.8657 0.00000 352 8.8960 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3063 2.00000 2 -28.3062 2.00000 3 -28.0043 2.00000 4 -28.0043 2.00000 5 -27.9157 2.00000 6 -27.9157 2.00000 7 -27.9087 2.00000 8 -27.9087 2.00000 9 -23.5021 2.00000 10 -23.4952 2.00000 11 -23.4413 2.00000 12 -23.4371 2.00000 13 -23.3310 2.00000 14 -23.3228 2.00000 15 -23.2744 2.00000 16 -23.2694 2.00000 17 -20.6820 2.00000 18 -20.6746 2.00000 19 -20.3307 2.00000 20 -20.3155 2.00000 21 -19.9965 2.00000 22 -19.9953 2.00000 23 -19.9763 2.00000 24 -19.9554 2.00000 25 -19.9195 2.00000 26 -19.9157 2.00000 27 -19.9032 2.00000 28 -19.8905 2.00000 29 -19.8246 2.00000 30 -19.8242 2.00000 31 -19.8063 2.00000 32 -19.8021 2.00000 33 -19.7760 2.00000 34 -19.7749 2.00000 35 -19.7298 2.00000 36 -19.7277 2.00000 37 -19.5898 2.00000 38 -19.5839 2.00000 39 -19.3554 2.00000 40 -19.3274 2.00000 41 -19.2901 2.00000 42 -19.2798 2.00000 43 -19.2638 2.00000 44 -19.2521 2.00000 45 -19.2509 2.00000 46 -19.2449 2.00000 47 -19.2185 2.00000 48 -19.2134 2.00000 49 -19.1941 2.00000 50 -19.1686 2.00000 51 -19.1666 2.00000 52 -19.1521 2.00000 53 -19.1407 2.00000 54 -19.1300 2.00000 55 -19.1007 2.00000 56 -19.0774 2.00000 57 -19.0665 2.00000 58 -19.0652 2.00000 59 -19.0360 2.00000 60 -19.0173 2.00000 61 -18.9822 2.00000 62 -18.9647 2.00000 63 -13.6114 2.00000 64 -13.6113 2.00000 65 -13.1850 2.00000 66 -13.1843 2.00000 67 -13.1369 2.00000 68 -13.1363 2.00000 69 -13.0000 2.00000 70 -12.9993 2.00000 71 -11.8222 2.00000 72 -11.8215 2.00000 73 -11.7969 2.00000 74 -11.7962 2.00000 75 -11.7795 2.00000 76 -11.7795 2.00000 77 -11.5336 2.00000 78 -11.5335 2.00000 79 -11.5114 2.00000 80 -11.5108 2.00000 81 -11.4977 2.00000 82 -11.4974 2.00000 83 -11.4909 2.00000 84 -11.4904 2.00000 85 -11.4482 2.00000 86 -11.4480 2.00000 87 -11.4161 2.00000 88 -11.4161 2.00000 89 -11.4051 2.00000 90 -11.4047 2.00000 91 -11.3960 2.00000 92 -11.3959 2.00000 93 -11.3809 2.00000 94 -11.3809 2.00000 95 -9.5998 2.00000 96 -9.5445 2.00000 97 -9.3642 2.00000 98 -9.2991 2.00000 99 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-0.000000 -0.010724 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6643321525 eV energy without entropy= -676.6643321525 energy(sigma->0) = -676.66433215 d Force = 0.1013687E-02[ 0.809E-03, 0.122E-02] d Energy = 0.1034823E-02-0.211E-04 d Force =-0.2701296E+01[-0.270E+01,-0.270E+01] d Ewald =-0.2528542E+01-0.173E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001035 1 .order -0.001078 -0.001289 -0.000868 (g-gl).g = 0.443E-02 g.g = 0.474E-02 gl.gl = 0.932E-02 g(Force) = 0.379E-02 g(Stress)= 0.951E-03 ortho =-0.326E-03 gamma = 0.47546 trial = 0.28088 opt step = 0.85911 (harmonic = 0.85911) maximal distance =0.00430645 next E = -676.665269 (d E = -0.00197) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2030200E-03 (-0.3689877E-01) number of electron 559.9999889 magnetization augmentation part 35.1230442 magnetization free energy = -0.676664567445E+03 energy without entropy= -0.676664567445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5781938E-03 (-0.9273883E-03) number of electron 559.9999889 magnetization augmentation part 35.1269136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 1.1043 free energy = -0.676665145638E+03 energy without entropy= -0.676665145638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.1212141E-03 (-0.3005223E-04) number of electron 559.9999889 magnetization augmentation part 35.1273530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 1.0646 1.7717 free energy = -0.676665024424E+03 energy without entropy= -0.676665024424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3281797E-04 (-0.1204393E-04) number of electron 559.9999889 magnetization augmentation part 35.1273530 magnetization free energy = -0.676664991606E+03 energy without entropy= -0.676664991606E+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 -35.5905 2 -35.5905 3 -35.2699 4 -35.2699 5 -35.1855 6 -35.1855 7 -35.1855 8 -35.1855 9 -39.4526 10 -40.0065 11 -39.2254 12 -39.2254 13 -39.1365 14 -39.1365 15 -39.1365 16 -39.1365 17 -95.1042 18 -95.1042 19 -95.1042 20 -95.1042 21 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-0.017114 -0.035462 0.006309 25.03432 6.17888 6.16490 -0.017114 0.035462 0.006309 13.59151 6.17888 3.07805 0.017114 0.035462 -0.006309 22.50895 3.21450 2.58122 -0.026329 0.014082 -0.019643 16.11687 3.21450 6.66173 0.026329 0.014082 0.019643 6.23673 5.01776 6.74772 0.026329 -0.014082 0.019643 12.62881 5.01776 2.66722 -0.026329 -0.014082 -0.019643 13.02669 0.00000 7.61708 0.049744 -0.000000 -0.014155 5.83885 0.00000 1.79786 -0.049744 0.000000 0.014155 12.10832 0.00000 8.92912 0.004081 0.000000 0.051633 6.75721 0.00000 0.48582 -0.004081 -0.000000 -0.051633 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6649916063 eV energy without entropy= -676.6649916063 energy(sigma->0) = -676.66499161 d Force = 0.6995637E-03[-0.267E-03, 0.167E-02] d Energy = 0.6594538E-03 0.401E-04 d Force =-0.5570603E+01[-0.558E+01,-0.556E+01] d Ewald =-0.5214696E+01-0.356E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.5634563E-03 (-0.3367689E-02) number of electron 559.9999888 magnetization augmentation part 35.1263836 magnetization free energy = -0.676665587881E+03 energy without entropy= -0.676665587881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4771151E-04 (-0.8083910E-04) number of electron 559.9999888 magnetization augmentation part 35.1263836 magnetization free energy = -0.676665635592E+03 energy without entropy= -0.676665635592E+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 -35.5898 2 -35.5898 3 -35.2686 4 -35.2686 5 -35.1841 6 -35.1841 7 -35.1841 8 -35.1841 9 -39.4518 10 -40.0061 11 -39.2240 12 -39.2240 13 -39.1360 14 -39.1360 15 -39.1360 16 -39.1360 17 -95.1037 18 -95.1037 19 -95.1037 20 -95.1037 21 -94.9539 22 -94.9539 23 -94.9539 24 -94.9539 25 -93.9795 26 -93.9795 27 -93.6709 28 -93.6709 29 -93.4040 30 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0.191E-05 0.804E+02 0.859E+01 0.323E-06 -.886E+02 -.720E-01 0.166E-10 0.814E+01 0.967E-03 0.102E-07 -.335E-03 ----------------------------------------------------------------------------------------------- 0.919E-10 0.937E-11 -.174E-09 0.149E-12 0.823E-12 -.540E-12 0.364E-13 0.999E-14 -.160E-13 0.689E-13 -.476E-10 0.482E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29122 0.00000 3.90685 -0.000045 0.000000 0.005482 5.57272 0.00000 5.50733 0.000045 -0.000000 -0.005482 2.93532 0.00000 8.87652 -0.009984 -0.000000 -0.006461 15.92862 0.00000 0.53766 0.009984 0.000000 0.006461 22.81394 5.04492 7.93114 -0.001731 -0.007940 0.002166 15.80916 5.04492 1.30997 0.001731 -0.007940 -0.002166 5.92958 3.18725 1.39651 0.001731 0.007940 -0.002166 12.93436 3.18725 8.01767 -0.001731 0.007940 0.002166 9.43197 0.00000 4.70709 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49218 4.11608 4.75036 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6.45883 8.15608 0.006868 0.004061 0.003091 5.54727 1.77334 8.24261 0.006868 -0.004061 0.003091 13.31668 1.77334 1.17157 -0.006868 -0.004061 -0.003091 20.33080 3.79412 8.61818 -0.015463 -0.002606 0.004995 18.29231 3.79412 0.62293 0.015463 -0.002606 -0.004995 8.41273 4.43804 0.70946 0.015463 0.002606 -0.004995 10.45122 4.43804 8.70472 -0.015463 0.002606 0.004995 20.78682 4.40269 3.83687 -0.010493 -0.003858 -0.014250 17.83629 4.40269 5.40424 0.010493 -0.003858 0.014250 7.95671 3.82948 5.49077 0.010493 0.003858 0.014250 10.90724 3.82948 3.92341 -0.010493 0.003858 -0.014250 20.66423 5.17247 6.13604 -0.014927 0.002865 0.011227 17.95888 5.17247 3.10507 0.014927 0.002865 -0.011227 8.07929 3.05970 3.19161 0.014927 -0.002865 -0.011227 10.78465 3.05970 6.22257 -0.014927 -0.002865 0.011227 20.77463 6.80137 4.30982 0.013223 -0.018719 0.005594 17.84848 6.80137 4.93129 -0.013223 -0.018719 -0.005594 7.96890 1.43080 5.01783 -0.013223 0.018719 -0.005594 10.89505 1.43080 4.39635 0.013223 0.018719 0.005594 20.29383 1.40292 9.12788 -0.035157 -0.034547 -0.000755 18.32928 1.40292 0.11324 0.035157 -0.034547 0.000755 8.44969 6.82925 0.19977 0.035157 0.034547 0.000755 10.41425 6.82925 9.21441 -0.035157 0.034547 -0.000755 21.18851 3.05505 1.34622 -0.028705 0.003400 0.005866 17.43459 3.05505 7.89489 0.028705 0.003400 -0.005866 7.55501 5.17712 7.98142 0.028705 -0.003400 -0.005866 11.30893 5.17712 1.43276 -0.028705 -0.003400 0.005866 22.70334 5.48911 4.86543 -0.003201 0.020716 0.000165 15.91976 5.48911 4.37568 0.003201 0.020716 -0.000165 6.04018 2.74306 4.46221 0.003201 -0.020716 -0.000165 12.82376 2.74306 4.95197 -0.003201 -0.020716 0.000165 3.41437 2.70977 0.14078 -0.032867 -0.002158 0.006870 15.44957 2.70977 9.27340 0.032867 -0.002158 -0.006870 25.32915 5.52239 9.18687 0.032867 0.002158 -0.006870 13.29395 5.52239 0.05425 -0.032867 0.002158 0.006870 0.80635 0.00000 2.26301 -0.040956 -0.000000 -0.002194 18.05760 0.00000 7.15117 0.040956 0.000000 0.002194 9.78631 0.00000 6.77468 -0.011371 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8.08660 -0.057462 0.017750 0.024747 11.26456 2.24886 1.32758 0.057462 0.017750 -0.024747 20.05908 6.47408 2.25237 0.022673 0.006656 0.059498 18.56403 6.47408 6.98875 -0.022673 0.006656 -0.059498 8.68445 1.75809 7.07528 -0.022673 -0.006656 -0.059498 10.17950 1.75809 2.33890 0.022673 -0.006656 0.059498 20.36179 1.79688 5.91311 0.038481 -0.002797 -0.019175 18.26132 1.79688 3.32801 -0.038481 -0.002797 0.019175 8.38174 6.43529 3.41454 -0.038481 0.002797 0.019175 10.48221 6.43529 5.99964 0.038481 0.002797 -0.019175 19.13133 1.57251 6.84430 -0.027792 -0.010808 0.001591 19.49178 1.57251 2.39681 0.027792 -0.010808 -0.001591 9.61220 6.65966 2.48335 0.027792 0.010808 -0.001591 9.25174 6.65966 6.93083 -0.027792 0.010808 0.001591 3.71115 2.05352 3.16379 0.017122 -0.034971 -0.006228 15.15279 2.05352 6.25039 -0.017122 -0.034971 0.006228 25.03237 6.17865 6.16386 -0.017122 0.034971 0.006228 13.59074 6.17865 3.07725 0.017122 0.034971 -0.006228 22.50754 3.21458 2.58007 -0.027469 0.014401 -0.020529 16.11557 3.21458 6.66104 0.027469 0.014401 0.020529 6.23599 5.01759 6.74758 0.027469 -0.014401 0.020529 12.62795 5.01759 2.66660 -0.027469 -0.014401 -0.020529 13.02568 0.00000 7.61691 0.050832 -0.000000 -0.015379 5.83826 0.00000 1.79727 -0.050832 0.000000 0.015379 12.10745 0.00000 8.92886 0.003137 0.000000 0.052279 6.75649 0.00000 0.48532 -0.003137 -0.000000 -0.052279 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6656355920 eV energy without entropy= -676.6656355920 energy(sigma->0) = -676.66563559 d Force = 0.6466153E-03[ 0.623E-03, 0.670E-03] d Energy = 0.6439857E-03 0.263E-05 d Force =-0.1003113E+01[-0.100E+01,-0.100E+01] d Ewald =-0.8755001E+00-0.128E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000644 1 .order -0.000648 -0.000666 -0.000629 (g-gl).g = 0.103E-01 g.g = 0.101E-01 gl.gl = 0.474E-02 g(Force) = 0.993E-02 g(Stress)= 0.134E-03 ortho =-0.545E-03 gamma = 2.17176 trial = 0.07501 opt step = 0.30004 (harmonic = 1.33189) maximal distance =0.00359751 next E = -676.670907 (d E = -0.00592) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1312589E-02 (-0.3024785E-01) number of electron 559.9999887 magnetization augmentation part 35.1257446 magnetization free energy = -0.676666900469E+03 energy without entropy= -0.676666900469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3788207E-03 (-0.6913231E-03) number of electron 559.9999887 magnetization augmentation part 35.1292973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 1.0452 free energy = -0.676667279290E+03 energy without entropy= -0.676667279290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.9978268E-04 (-0.1984220E-04) number of electron 559.9999887 magnetization augmentation part 35.1292973 magnetization free energy = -0.676667179507E+03 energy without entropy= -0.676667179507E+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 -35.5898 2 -35.5898 3 -35.2675 4 -35.2675 5 -35.1834 6 -35.1834 7 -35.1834 8 -35.1834 9 -39.4486 10 -39.9992 11 -39.2207 12 -39.2207 13 -39.1308 14 -39.1308 15 -39.1308 16 -39.1308 17 -95.1039 18 -95.1039 19 -95.1039 20 -95.1039 21 -94.9526 22 -94.9526 23 -94.9526 24 -94.9526 25 -93.9787 26 -93.9787 27 -93.6724 28 -93.6724 29 -93.4033 30 -93.4033 31 -93.4033 32 -93.4033 33 -74.5061 34 -74.5061 35 -74.5061 36 -74.5061 37 -74.5616 38 -74.5616 39 -74.5616 40 -74.5616 41 -74.6220 42 -74.6220 43 -74.6220 44 -74.6220 45 -74.7463 46 -74.7463 47 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-38.7064 129 -38.8831 130 -38.8831 E-fermi : -0.3577 XC(G=0): -8.4413 alpha+bet : -7.5618 Fermi energy: -0.3576790604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3060 2.00000 2 -28.3060 2.00000 3 -27.9994 2.00000 4 -27.9993 2.00000 5 -27.9108 2.00000 6 -27.9108 2.00000 7 -27.9039 2.00000 8 -27.9038 2.00000 9 -23.5065 2.00000 10 -23.4980 2.00000 11 -23.4438 2.00000 12 -23.4412 2.00000 13 -23.3342 2.00000 14 -23.3268 2.00000 15 -23.2778 2.00000 16 -23.2718 2.00000 17 -20.6946 2.00000 18 -20.6873 2.00000 19 -20.3329 2.00000 20 -20.3176 2.00000 21 -19.9934 2.00000 22 -19.9904 2.00000 23 -19.9871 2.00000 24 -19.9624 2.00000 25 -19.9183 2.00000 26 -19.9131 2.00000 27 -19.9024 2.00000 28 -19.8946 2.00000 29 -19.8322 2.00000 30 -19.8291 2.00000 31 -19.8139 2.00000 32 -19.8134 2.00000 33 -19.7812 2.00000 34 -19.7784 2.00000 35 -19.7470 2.00000 36 -19.7448 2.00000 37 -19.6034 2.00000 38 -19.5954 2.00000 39 -19.3554 2.00000 40 -19.3238 2.00000 41 -19.2874 2.00000 42 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0.002472 0.006104 0.005897 19.08256 4.08212 7.02354 -0.002472 0.006104 -0.005897 9.20466 4.14977 7.11169 -0.002472 -0.006104 -0.005897 9.65451 4.14977 2.30021 0.002472 -0.006104 0.005897 21.20783 5.44536 4.78015 -0.012431 -0.009783 0.000931 17.40714 5.44536 4.45544 0.012431 -0.009783 -0.000931 7.52924 2.78653 4.54360 0.012431 0.009783 -0.000931 11.32993 2.78653 4.86830 -0.012431 0.009783 0.000931 16.91828 2.75000 9.26893 -0.050162 0.013075 0.002959 21.69669 2.75000 -0.03334 0.050162 0.013075 -0.002959 11.81879 5.48189 0.05482 0.050162 -0.013075 -0.002959 7.04038 5.48189 9.35708 -0.050162 -0.013075 0.002959 3.95859 0.00000 2.57740 -0.004909 -0.000000 -0.006185 14.90058 0.00000 6.83450 0.004909 0.000000 0.006185 2.11371 0.00000 5.79065 -0.008137 -0.000000 -0.012764 16.74546 0.00000 3.62125 0.008137 0.000000 0.012764 23.19300 6.45857 1.08110 -0.007669 0.003521 -0.002756 15.42196 6.45857 8.15449 0.007669 0.003521 0.002756 5.54406 1.77332 8.24265 0.007669 -0.003521 0.002756 13.31511 1.77332 1.16925 -0.007669 -0.003521 -0.002756 20.32557 3.79324 8.61535 -0.012119 0.001721 0.006606 18.28940 3.79324 0.62024 0.012119 0.001721 -0.006606 8.41150 4.43866 0.70839 0.012119 -0.001721 -0.006606 10.44767 4.43866 8.70350 -0.012119 -0.001721 0.006606 20.78231 4.40254 3.83280 -0.003380 -0.003986 0.001344 17.83265 4.40254 5.40279 0.003380 -0.003986 -0.001344 7.95475 3.82935 5.49094 0.003380 0.003986 -0.001344 10.90442 3.82935 3.92096 -0.003380 0.003986 0.001344 20.65917 5.17207 6.13300 -0.008542 -0.001398 -0.001697 17.95580 5.17207 3.10259 0.008542 -0.001398 0.001697 8.07790 3.05983 3.19074 0.008542 0.001398 0.001697 10.78127 3.05983 6.22116 -0.008542 0.001398 -0.001697 20.77030 6.80055 4.30677 0.009209 -0.011816 0.002471 17.84467 6.80055 4.92882 -0.009209 -0.011816 -0.002471 7.96677 1.43134 5.01698 -0.009209 0.011816 -0.002471 10.89240 1.43134 4.39492 0.009209 0.011816 0.002471 20.28793 1.40259 9.12553 -0.019928 -0.025413 0.002908 18.32704 1.40259 0.11006 0.019928 -0.025413 -0.002908 8.44914 6.82930 0.19821 0.019928 0.025413 -0.002908 10.41003 6.82930 9.21369 -0.019928 0.025413 0.002908 21.18411 3.05495 1.34255 -0.022629 0.002534 0.009162 17.43085 3.05495 7.89304 0.022629 0.002534 -0.009162 7.55295 5.17694 7.98120 0.022629 -0.002534 -0.009162 11.30621 5.17694 1.43070 -0.022629 -0.002534 0.009162 22.69829 5.48865 4.86253 0.015225 0.015360 0.001896 15.91668 5.48865 4.37306 -0.015225 0.015360 -0.001896 6.03878 2.74324 4.46121 -0.015225 -0.015360 -0.001896 12.82039 2.74324 4.95069 0.015225 -0.015360 0.001896 3.41349 2.70976 0.14080 -0.009966 -0.006972 0.008953 15.44568 2.70976 9.27110 0.009966 -0.006972 -0.008953 25.32358 5.52213 9.18295 0.009966 0.006972 -0.008953 13.29138 5.52213 0.05264 -0.009966 0.006972 0.008953 0.80501 0.00000 2.26353 -0.035294 0.000000 0.009343 18.05416 0.00000 7.14836 0.035294 -0.000000 -0.009343 9.78377 0.00000 6.77270 -0.005435 -0.000000 -0.018691 9.07540 0.00000 2.63920 0.005435 0.000000 0.018691 3.63933 2.85291 6.21689 0.025747 -0.005139 0.005116 15.21984 2.85291 3.19501 -0.025747 -0.005139 -0.005116 25.09774 5.37898 3.10686 -0.025747 0.005139 -0.005116 13.51722 5.37898 6.12873 0.025747 0.005139 0.005116 20.17560 5.90890 1.45835 -0.047350 -0.009172 -0.030871 18.43936 5.90890 7.77724 0.047350 -0.009172 0.030871 8.56146 2.32299 7.86539 0.047350 0.009172 0.030871 10.29770 2.32299 1.54650 -0.047350 0.009172 -0.030871 19.53158 2.22099 6.22642 -0.027658 0.012047 -0.004804 19.08338 2.22099 3.00917 0.027658 0.012047 0.004804 9.20548 6.01090 3.09732 0.027658 -0.012047 0.004804 9.65369 6.01090 6.31458 -0.027658 -0.012047 -0.004804 3.57970 3.02847 3.25575 0.019291 0.027686 0.010313 15.27947 3.02847 6.15614 -0.019291 0.027686 -0.010313 25.15737 5.20342 6.06799 -0.019291 -0.027686 -0.010313 13.45760 5.20342 3.16760 0.019291 -0.027686 0.010313 12.08766 0.00000 7.94703 -0.039365 -0.000000 -0.013742 6.77151 0.00000 1.46486 0.039365 0.000000 0.013742 1.79090 0.00000 2.14746 0.046923 -0.000000 -0.018133 17.06826 0.00000 7.26444 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5.01707 2.66476 -0.031699 -0.015555 -0.022972 13.02266 0.00000 7.61641 0.052833 -0.000000 -0.019019 5.83650 0.00000 1.79549 -0.052833 0.000000 0.019019 12.10483 0.00000 8.92808 -0.000098 0.000000 0.053501 6.75434 0.00000 0.48382 0.000098 -0.000000 -0.053501 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6671795074 eV energy without entropy= -676.6671795074 energy(sigma->0) = -676.66717951 d Force = 0.1653349E-02[ 0.144E-02, 0.187E-02] d Energy = 0.1543915E-02 0.109E-03 d Force =-0.3011241E+01[-0.301E+01,-0.301E+01] d Ewald =-0.2628558E+01-0.383E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2264849E-04 (-0.1203141E+00) number of electron 559.9999884 magnetization augmentation part 35.1256150 magnetization free energy = -0.676667301939E+03 energy without entropy= -0.676667301939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1613570E-02 (-0.2767059E-02) number of electron 559.9999884 magnetization augmentation part 35.1327937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 1.0304 free energy = -0.676668915509E+03 energy without entropy= -0.676668915509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3312413E-03 (-0.8345365E-04) number of electron 559.9999884 magnetization augmentation part 35.1335543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 1.0199 1.8852 free energy = -0.676668584267E+03 energy without entropy= -0.676668584267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8882523E-04 (-0.4702965E-04) number of electron 559.9999884 magnetization augmentation part 35.1335543 magnetization free energy = -0.676668495442E+03 energy without entropy= -0.676668495442E+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 -35.5931 2 -35.5931 3 -35.2679 4 -35.2679 5 -35.1850 6 -35.1850 7 -35.1850 8 -35.1850 9 -39.4388 10 -39.9784 11 -39.2135 12 -39.2135 13 -39.1168 14 -39.1168 15 -39.1168 16 -39.1168 17 -95.1039 18 -95.1039 19 -95.1039 20 -95.1039 21 -94.9491 22 -94.9491 23 -94.9491 24 -94.9491 25 -93.9792 26 -93.9792 27 -93.6771 28 -93.6771 29 -93.4046 30 -93.4046 31 -93.4046 32 -93.4046 33 -74.4996 34 -74.4996 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6.22936 5.01604 6.74624 0.042398 -0.017843 0.029432 12.62026 5.01604 2.66109 -0.042398 -0.017843 -0.029432 13.01663 0.00000 7.61540 0.055865 -0.000000 -0.025792 5.83299 0.00000 1.79193 -0.055865 0.000000 0.025792 12.09958 0.00000 8.92652 -0.006637 0.000000 0.054908 6.75003 0.00000 0.48081 0.006637 -0.000000 -0.054908 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6684954422 eV energy without entropy= -676.6684954422 energy(sigma->0) = -676.66849544 d Force = 0.1689529E-02[ 0.506E-03, 0.287E-02] d Energy = 0.1315935E-02 0.374E-03 d Force =-0.6030955E+01[-0.604E+01,-0.603E+01] d Ewald =-0.5266411E+01-0.765E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1273120E-02 (-0.1462905E-01) number of electron 559.9999885 magnetization augmentation part 35.1293251 magnetization free energy = -0.676669857387E+03 energy without entropy= -0.676669857387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3038446E-03 (-0.3958129E-03) number of electron 559.9999885 magnetization augmentation part 35.1281461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 1.1578 free energy = -0.676670161232E+03 energy without entropy= -0.676670161232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3600519E-04 (-0.1200677E-04) number of electron 559.9999885 magnetization augmentation part 35.1281461 magnetization free energy = -0.676670125226E+03 energy without entropy= -0.676670125226E+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 -35.5942 2 -35.5942 3 -35.2685 4 -35.2685 5 -35.1857 6 -35.1857 7 -35.1857 8 -35.1857 9 -39.4373 10 -39.9760 11 -39.2094 12 -39.2094 13 -39.1159 14 -39.1159 15 -39.1159 16 -39.1159 17 -95.1043 18 -95.1043 19 -95.1043 20 -95.1043 21 -94.9499 22 -94.9499 23 -94.9499 24 -94.9499 25 -93.9807 26 -93.9807 27 -93.6778 28 -93.6778 29 -93.4045 30 -93.4045 31 -93.4045 32 -93.4045 33 -74.5003 34 -74.5002 35 -74.5003 36 -74.5002 37 -74.5665 38 -74.5665 39 -74.5665 40 -74.5665 41 -74.6239 42 -74.6239 43 -74.6239 44 -74.6239 45 -74.7418 46 -74.7417 47 -74.7418 48 -74.7417 49 -74.6607 50 -74.6607 51 -74.6607 52 -74.6607 53 -74.6030 54 -74.6030 55 -74.6030 56 -74.6030 57 -74.6705 58 -74.6705 59 -74.6705 60 -74.6705 61 -74.2695 62 -74.2695 63 -74.2695 64 -74.2695 65 -75.9979 66 -75.9979 67 -75.4298 68 -75.4298 69 -75.3160 70 -75.3160 71 -75.3160 72 -75.3160 73 -75.0010 74 -75.0010 75 -75.0010 76 -75.0010 77 -75.2606 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7.7565 0.00000 313 7.7612 0.00000 314 7.7767 0.00000 315 7.8473 0.00000 316 7.8776 0.00000 317 7.8948 0.00000 318 7.8985 0.00000 319 7.9155 0.00000 320 7.9367 0.00000 321 7.9422 0.00000 322 7.9686 0.00000 323 8.0518 0.00000 324 8.0971 0.00000 325 8.1123 0.00000 326 8.1322 0.00000 327 8.1524 0.00000 328 8.1780 0.00000 329 8.1952 0.00000 330 8.3388 0.00000 331 8.3697 0.00000 332 8.3838 0.00000 333 8.3954 0.00000 334 8.4264 0.00000 335 8.4655 0.00000 336 8.4992 0.00000 337 8.5029 0.00000 338 8.5386 0.00000 339 8.5578 0.00000 340 8.5976 0.00000 341 8.6020 0.00000 342 8.6498 0.00000 343 8.6567 0.00000 344 8.6735 0.00000 345 8.7239 0.00000 346 8.7616 0.00000 347 8.7838 0.00000 348 8.7876 0.00000 349 8.7946 0.00000 350 8.8699 0.00000 351 8.8770 0.00000 352 8.9019 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3102 2.00000 2 -28.3102 2.00000 3 -28.0002 2.00000 4 -28.0002 2.00000 5 -27.9130 2.00000 6 -27.9130 2.00000 7 -27.9060 2.00000 8 -27.9060 2.00000 9 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0.012282 -0.009506 18.25079 1.79945 3.31898 -0.009437 0.012282 0.009506 8.37627 6.43157 3.41117 -0.009437 -0.012282 0.009506 10.47256 6.43157 5.99544 0.009437 -0.012282 -0.009506 19.11264 1.57373 6.82980 -0.023160 -0.006115 0.000464 19.48524 1.57373 2.39244 0.023160 -0.006115 -0.000464 9.61072 6.65730 2.48462 0.023160 0.006115 -0.000464 9.23811 6.65730 6.92199 -0.023160 0.006115 0.000464 3.70952 2.05475 3.16111 0.013811 -0.009293 -0.003466 15.13931 2.05475 6.24550 -0.013811 -0.009293 0.003466 25.01383 6.17628 6.15331 -0.013811 0.009293 0.003466 13.58404 6.17628 3.06892 0.013811 0.009293 -0.003466 22.49414 3.21558 2.56781 -0.015079 0.010963 -0.013870 16.10374 3.21558 6.65442 0.015079 0.010963 0.013870 6.22921 5.01544 6.74661 0.015079 -0.010963 0.013870 12.61962 5.01544 2.66000 -0.015079 -0.010963 -0.013870 13.01687 0.00000 7.61537 0.020601 -0.000000 -0.015832 5.83196 0.00000 1.79124 -0.020601 0.000000 0.015832 12.09938 0.00000 8.92714 -0.009990 0.000000 0.025802 6.74945 0.00000 0.47947 0.009990 -0.000000 -0.025802 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6701252263 eV energy without entropy= -676.6701252263 energy(sigma->0) = -676.67012523 d Force = 0.1618019E-02[ 0.114E-02, 0.210E-02] d Energy = 0.1629784E-02-0.118E-04 d Force = 0.1582736E+00[ 0.156E+00, 0.161E+00] d Ewald =-0.2188303E+00 0.377E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001630 1 .order -0.001591 -0.002078 -0.001104 (g-gl).g = 0.708E-02 g.g = 0.101E-01 gl.gl = 0.101E-01 g(Force) = 0.921E-02 g(Stress)= 0.909E-03 ortho =-0.311E-03 gamma = 0.70346 trial = 0.21003 opt step = 0.44795 (harmonic = 0.44795) maximal distance =0.00423537 next E = -676.670712 (d E = -0.00222) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1707641E-03 (-0.1848624E-01) number of electron 559.9999885 magnetization augmentation part 35.1240454 magnetization free energy = -0.676670331996E+03 energy without entropy= -0.676670331996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3578268E-03 (-0.4750518E-03) number of electron 559.9999885 magnetization augmentation part 35.1229800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 1.2105 free energy = -0.676670689822E+03 energy without entropy= -0.676670689822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.5037442E-04 (-0.1524276E-04) number of electron 559.9999885 magnetization augmentation part 35.1229800 magnetization free energy = -0.676670639448E+03 energy without entropy= -0.676670639448E+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 -35.5943 2 -35.5943 3 -35.2687 4 -35.2687 5 -35.1858 6 -35.1858 7 -35.1858 8 -35.1858 9 -39.4363 10 -39.9753 11 -39.2025 12 -39.2025 13 -39.1159 14 -39.1159 15 -39.1159 16 -39.1159 17 -95.1054 18 -95.1054 19 -95.1054 20 -95.1054 21 -94.9518 22 -94.9518 23 -94.9518 24 -94.9518 25 -93.9826 26 -93.9826 27 -93.6789 28 -93.6789 29 -93.4044 30 -93.4044 31 -93.4044 32 -93.4044 33 -74.5042 34 -74.5042 35 -74.5042 36 -74.5042 37 -74.5714 38 -74.5714 39 -74.5714 40 -74.5714 41 -74.6305 42 -74.6306 43 -74.6305 44 -74.6306 45 -74.7439 46 -74.7439 47 -74.7439 48 -74.7439 49 -74.6635 50 -74.6635 51 -74.6635 52 -74.6635 53 -74.6040 54 -74.6040 55 -74.6040 56 -74.6040 57 -74.6610 58 -74.6610 59 -74.6610 60 -74.6610 61 -74.2674 62 -74.2674 63 -74.2674 64 -74.2674 65 -75.9982 66 -75.9982 67 -75.4251 68 -75.4251 69 -75.3155 70 -75.3155 71 -75.3155 72 -75.3155 73 -74.9999 74 -74.9999 75 -74.9999 76 -74.9999 77 -75.2608 78 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7.7565 0.00000 313 7.7604 0.00000 314 7.7750 0.00000 315 7.8458 0.00000 316 7.8760 0.00000 317 7.8935 0.00000 318 7.8971 0.00000 319 7.9133 0.00000 320 7.9333 0.00000 321 7.9402 0.00000 322 7.9680 0.00000 323 8.0493 0.00000 324 8.0960 0.00000 325 8.1099 0.00000 326 8.1309 0.00000 327 8.1497 0.00000 328 8.1775 0.00000 329 8.1957 0.00000 330 8.3380 0.00000 331 8.3683 0.00000 332 8.3807 0.00000 333 8.3925 0.00000 334 8.4248 0.00000 335 8.4641 0.00000 336 8.4935 0.00000 337 8.5004 0.00000 338 8.5373 0.00000 339 8.5577 0.00000 340 8.5935 0.00000 341 8.5997 0.00000 342 8.6490 0.00000 343 8.6554 0.00000 344 8.6714 0.00000 345 8.7214 0.00000 346 8.7595 0.00000 347 8.7819 0.00000 348 8.7862 0.00000 349 8.7915 0.00000 350 8.8679 0.00000 351 8.8755 0.00000 352 8.8970 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3103 2.00000 2 -28.3103 2.00000 3 -28.0005 2.00000 4 -28.0004 2.00000 5 -27.9131 2.00000 6 -27.9131 2.00000 7 -27.9061 2.00000 8 -27.9061 2.00000 9 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0.000000 0.007270 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6706394480 eV energy without entropy= -676.6706394480 energy(sigma->0) = -676.67063945 d Force = 0.5934824E-03[-0.100E-03, 0.129E-02] d Energy = 0.5142217E-03 0.793E-04 d Force = 0.1737974E+00[ 0.171E+00, 0.177E+00] d Ewald =-0.2531559E+00 0.427E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1074599E-02 (-0.1239752E-01) number of electron 559.9999885 magnetization augmentation part 35.1234630 magnetization free energy = -0.676671764421E+03 energy without entropy= -0.676671764421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2150689E-03 (-0.2561106E-03) number of electron 559.9999885 magnetization augmentation part 35.1229654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.676671979490E+03 energy without entropy= -0.676671979490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1730275E-04 (-0.4550891E-05) number of electron 559.9999885 magnetization augmentation part 35.1229654 magnetization free energy = -0.676671962188E+03 energy without entropy= -0.676671962188E+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 -35.5950 2 -35.5950 3 -35.2686 4 -35.2686 5 -35.1860 6 -35.1860 7 -35.1860 8 -35.1860 9 -39.4347 10 -39.9764 11 -39.2004 12 -39.2004 13 -39.1159 14 -39.1159 15 -39.1159 16 -39.1159 17 -95.1058 18 -95.1058 19 -95.1058 20 -95.1058 21 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-.504E-11 -.268E+01 -.651E-04 -.270E-06 0.156E-02 0.846E+01 -.289E-05 -.802E+02 -.853E+01 -.323E-06 0.882E+02 0.504E-01 -.153E-10 -.809E+01 0.230E-03 -.298E-08 -.650E-04 -.846E+01 0.289E-05 0.802E+02 0.853E+01 0.323E-06 -.882E+02 -.504E-01 0.153E-10 0.809E+01 -.230E-03 0.298E-08 0.650E-04 ----------------------------------------------------------------------------------------------- -.120E-10 0.135E-10 -.876E-10 0.178E-12 -.336E-12 0.199E-12 0.115E-13 0.142E-13 -.711E-14 0.243E-10 -.232E-10 -.168E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28171 0.00000 3.90224 -0.001507 0.000000 0.004531 5.56567 0.00000 5.50388 0.001507 -0.000000 -0.004531 2.92312 0.00000 8.87447 -0.007577 -0.000000 -0.005633 15.92426 0.00000 0.53166 0.007577 0.000000 0.005633 22.79319 5.04194 7.92110 0.001388 -0.006303 -0.002856 15.80289 5.04194 1.29830 -0.001388 -0.006303 0.002856 5.92854 3.18828 1.39166 -0.001388 0.006303 0.002856 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0.000000 0.002763 2.10981 0.00000 5.78727 -0.012756 -0.000000 -0.014532 16.73757 0.00000 3.61885 0.012756 0.000000 0.014532 23.18700 6.45719 1.06839 -0.018003 0.000697 -0.002392 15.40908 6.45719 8.15101 0.018003 0.000697 0.002392 5.53473 1.77302 8.24438 0.018003 -0.000697 0.002392 13.31265 1.77302 1.16175 -0.018003 -0.000697 -0.002392 20.31232 3.79016 8.60788 0.002345 0.017580 0.006006 18.28376 3.79016 0.61152 -0.002345 0.017580 -0.006006 8.40941 4.44005 0.70488 -0.002345 -0.017580 -0.006006 10.43797 4.44005 8.70124 0.002345 -0.017580 0.006006 20.77214 4.40123 3.82118 0.009039 -0.015859 0.029013 17.82394 4.40123 5.39822 -0.009039 -0.015859 -0.029013 7.94959 3.82898 5.49158 -0.009039 0.015859 -0.029013 10.89778 3.82898 3.91455 0.009039 0.015859 0.029013 20.64663 5.16961 6.12302 -0.006085 -0.015458 -0.000235 17.94945 5.16961 3.09638 0.006085 -0.015458 0.000235 8.07510 3.06060 3.18974 0.006085 0.015458 0.000235 10.77228 3.06060 6.21638 -0.006085 0.015458 -0.000235 20.76027 6.79712 4.29739 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0.015227 0.003574 25.01147 6.17544 6.15221 -0.007136 -0.015227 0.003574 13.58461 6.17544 3.06719 0.007136 -0.015227 -0.003574 22.49280 3.21614 2.56509 0.018102 -0.000954 0.004430 16.10328 3.21614 6.65432 -0.018102 -0.000954 -0.004430 6.22893 5.01407 6.74768 -0.018102 0.000954 -0.004430 12.61845 5.01407 2.65845 0.018102 0.000954 0.004430 13.01727 0.00000 7.61596 -0.027649 0.000000 0.000995 5.83011 0.00000 1.79016 0.027649 -0.000000 -0.000995 12.09902 0.00000 8.92900 -0.012517 -0.000000 -0.015982 6.74835 0.00000 0.47712 0.012517 0.000000 0.015982 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6719621876 eV energy without entropy= -676.6719621876 energy(sigma->0) = -676.67196219 d Force = 0.1335860E-02[ 0.121E-02, 0.146E-02] d Energy = 0.1322740E-02 0.131E-04 d Force =-0.1970744E+00[-0.196E+00,-0.198E+00] d Ewald =-0.3750889E+00 0.178E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001323 1 .order -0.001329 -0.001461 -0.001197 (g-gl).g = 0.754E-02 g.g = 0.619E-02 gl.gl = 0.101E-01 g(Force) = 0.598E-02 g(Stress)= 0.206E-03 ortho =-0.694E-03 gamma = 0.74530 trial = 0.25761 opt step = 1.03044 (harmonic = 1.42573) maximal distance =0.00862661 next E = -676.674681 (d E = -0.00404) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3523740E-03 (-0.1117565E+00) number of electron 559.9999884 magnetization augmentation part 35.1265115 magnetization free energy = -0.676672331864E+03 energy without entropy= -0.676672331864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1954417E-02 (-0.2324361E-02) number of electron 559.9999884 magnetization augmentation part 35.1246964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 1.0152 free energy = -0.676674286281E+03 energy without entropy= -0.676674286281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1551089E-03 (-0.4964020E-04) number of electron 559.9999884 magnetization augmentation part 35.1242857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 1.0441 1.9611 free energy = -0.676674131173E+03 energy without entropy= -0.676674131173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.2923180E-04 (-0.2741944E-04) number of electron 559.9999884 magnetization augmentation part 35.1242857 magnetization free energy = -0.676674101941E+03 energy without entropy= -0.676674101941E+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 -35.5999 2 -35.5999 3 -35.2680 4 -35.2680 5 -35.1888 6 -35.1888 7 -35.1888 8 -35.1888 9 -39.4293 10 -39.9814 11 -39.2048 12 -39.2048 13 -39.1141 14 -39.1141 15 -39.1141 16 -39.1141 17 -95.1073 18 -95.1073 19 -95.1073 20 -95.1073 21 -94.9580 22 -94.9580 23 -94.9580 24 -94.9580 25 -93.9810 26 -93.9810 27 -93.6739 28 -93.6739 29 -93.4004 30 -93.4004 31 -93.4004 32 -93.4004 33 -74.5116 34 -74.5116 35 -74.5116 36 -74.5116 37 -74.5602 38 -74.5603 39 -74.5602 40 -74.5603 41 -74.6286 42 -74.6287 43 -74.6286 44 -74.6287 45 -74.7522 46 -74.7522 47 -74.7522 48 -74.7522 49 -74.6749 50 -74.6750 51 -74.6749 52 -74.6750 53 -74.6008 54 -74.6008 55 -74.6008 56 -74.6008 57 -74.6764 58 -74.6764 59 -74.6764 60 -74.6764 61 -74.2721 62 -74.2721 63 -74.2721 64 -74.2721 65 -76.0003 66 -76.0003 67 -75.4055 68 -75.4055 69 -75.3255 70 -75.3255 71 -75.3255 72 -75.3255 73 -74.9987 74 -74.9987 75 -74.9987 76 -74.9987 77 -75.2561 78 -75.2560 79 -75.2561 80 -75.2560 81 -75.1773 82 -75.1772 83 -75.1773 84 -75.1772 85 -75.2403 86 -75.2403 87 -39.1656 88 -39.1656 89 -39.7357 90 -39.7357 91 -38.2168 92 -38.2168 93 -39.5335 94 -39.5335 95 -38.4075 96 -38.4075 97 -38.4075 98 -38.4075 99 -38.9517 100 -38.9516 101 -38.9517 102 -38.9516 103 -38.2604 104 -38.2602 105 -38.2604 106 -38.2602 107 -38.7946 108 -38.7945 109 -38.7946 110 -38.7945 111 -38.8949 112 -38.8950 113 -38.8949 114 -38.8950 115 -38.9250 116 -38.9250 117 -38.9250 118 -38.9250 119 -38.6829 120 -38.6829 121 -38.6829 122 -38.6829 123 -38.4014 124 -38.4014 125 -38.4014 126 -38.4014 127 -38.6568 128 -38.6568 129 -38.8370 130 -38.8370 E-fermi : -0.3651 XC(G=0): -8.4416 alpha+bet : -7.5624 Fermi energy: -0.3651151497 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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20.77093 4.39958 3.82093 0.026610 0.009000 0.030978 17.82247 4.39958 5.39783 -0.026610 0.009000 -0.030978 7.94861 3.82927 5.49201 -0.026610 -0.009000 -0.030978 10.89706 3.82927 3.91511 0.026610 -0.009000 0.030978 20.64416 5.16740 6.12162 0.011148 0.002227 0.007968 17.94924 5.16740 3.09714 -0.011148 0.002227 -0.007968 8.07538 3.06145 3.19132 -0.011148 -0.002227 -0.007968 10.77030 3.06145 6.21580 0.011148 -0.002227 0.007968 20.75852 6.79561 4.29632 0.002613 0.022591 -0.011983 17.83488 6.79561 4.92244 -0.002613 0.022591 0.011983 7.96102 1.43323 5.01662 -0.002613 -0.022591 0.011983 10.88466 1.43323 4.39050 0.002613 -0.022591 -0.011983 20.27115 1.40034 9.12187 0.017934 -0.013516 -0.004518 18.32225 1.40034 0.09689 -0.017934 -0.013516 0.004518 8.44839 6.82851 0.19107 -0.017934 0.013516 0.004518 10.39729 6.82851 9.21605 0.017934 0.013516 -0.004518 21.17129 3.05379 1.32983 0.016420 -0.005584 -0.024958 17.42211 3.05379 7.88893 -0.016420 -0.005584 0.024958 7.54825 5.17506 7.98310 -0.016420 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0.043368 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6741019408 eV energy without entropy= -676.6741019408 energy(sigma->0) = -676.67410194 d Force = 0.2207997E-02[ 0.780E-03, 0.364E-02] d Energy = 0.2139753E-02 0.682E-04 d Force =-0.5751298E+00[-0.563E+00,-0.587E+00] d Ewald =-0.1108666E+01 0.534E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1534194E-02 (-0.1877449E-01) number of electron 559.9999881 magnetization augmentation part 35.1270995 magnetization free energy = -0.676675665366E+03 energy without entropy= -0.676675665366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3592878E-03 (-0.4378822E-03) number of electron 559.9999881 magnetization augmentation part 35.1271179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 1.0997 free energy = -0.676676024654E+03 energy without entropy= -0.676676024654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2826168E-04 (-0.9600763E-05) number of electron 559.9999881 magnetization augmentation part 35.1271179 magnetization free energy = -0.676675996393E+03 energy without entropy= -0.676675996393E+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 -35.6008 2 -35.6008 3 -35.2673 4 -35.2673 5 -35.1898 6 -35.1898 7 -35.1898 8 -35.1898 9 -39.4260 10 -39.9792 11 -39.2051 12 -39.2051 13 -39.1155 14 -39.1154 15 -39.1155 16 -39.1154 17 -95.1081 18 -95.1081 19 -95.1081 20 -95.1081 21 -94.9578 22 -94.9578 23 -94.9578 24 -94.9578 25 -93.9784 26 -93.9784 27 -93.6760 28 -93.6760 29 -93.3995 30 -93.3996 31 -93.3995 32 -93.3996 33 -74.5111 34 -74.5111 35 -74.5111 36 -74.5111 37 -74.5646 38 -74.5646 39 -74.5646 40 -74.5646 41 -74.6267 42 -74.6267 43 -74.6267 44 -74.6267 45 -74.7513 46 -74.7513 47 -74.7513 48 -74.7513 49 -74.6703 50 -74.6704 51 -74.6703 52 -74.6704 53 -74.6054 54 -74.6054 55 -74.6054 56 -74.6054 57 -74.6789 58 -74.6789 59 -74.6789 60 -74.6789 61 -74.2744 62 -74.2744 63 -74.2744 64 -74.2744 65 -75.9976 66 -75.9976 67 -75.4018 68 -75.4018 69 -75.3261 70 -75.3261 71 -75.3261 72 -75.3261 73 -74.9997 74 -74.9997 75 -74.9997 76 -74.9997 77 -75.2568 78 -75.2568 79 -75.2568 80 -75.2568 81 -75.1769 82 -75.1769 83 -75.1769 84 -75.1769 85 -75.2356 86 -75.2356 87 -39.1692 88 -39.1692 89 -39.7351 90 -39.7351 91 -38.2199 92 -38.2199 93 -39.5315 94 -39.5315 95 -38.4022 96 -38.4022 97 -38.4022 98 -38.4022 99 -38.9424 100 -38.9423 101 -38.9424 102 -38.9423 103 -38.2715 104 -38.2713 105 -38.2715 106 -38.2713 107 -38.8025 108 -38.8024 109 -38.8025 110 -38.8024 111 -38.8908 112 -38.8910 113 -38.8908 114 -38.8910 115 -38.9276 116 -38.9275 117 -38.9276 118 -38.9275 119 -38.6871 120 -38.6871 121 -38.6871 122 -38.6871 123 -38.4077 124 -38.4077 125 -38.4077 126 -38.4077 127 -38.6639 128 -38.6639 129 -38.8423 130 -38.8423 E-fermi : -0.3651 XC(G=0): -8.4416 alpha+bet : -7.5625 Fermi energy: -0.3650881180 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3167 2.00000 2 -28.3167 2.00000 3 -27.9992 2.00000 4 -27.9991 2.00000 5 -27.9170 2.00000 6 -27.9170 2.00000 7 -27.9100 2.00000 8 -27.9100 2.00000 9 -23.5152 2.00000 10 -23.5067 2.00000 11 -23.4518 2.00000 12 -23.4494 2.00000 13 -23.3351 2.00000 14 -23.3276 2.00000 15 -23.2779 2.00000 16 -23.2719 2.00000 17 -20.6881 2.00000 18 -20.6808 2.00000 19 -20.2849 2.00000 20 -20.2690 2.00000 21 -19.9987 2.00000 22 -19.9955 2.00000 23 -19.9771 2.00000 24 -19.9519 2.00000 25 -19.9209 2.00000 26 -19.9145 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-0.000000 -0.001657 2.10849 0.00000 5.78523 -0.009605 -0.000000 -0.013300 16.73698 0.00000 3.62292 0.009605 0.000000 0.013300 23.18583 6.45585 1.06679 -0.014217 -0.004608 0.002992 15.40686 6.45585 8.15354 0.014217 -0.004608 -0.002992 5.53325 1.77260 8.24745 0.014217 0.004608 -0.002992 13.31222 1.77260 1.16070 -0.014217 0.004608 0.002992 20.30965 3.78922 8.60972 0.020571 0.000847 0.020406 18.28305 3.78922 0.61060 -0.020571 0.000847 -0.020406 8.40943 4.43924 0.70451 -0.020571 -0.000847 -0.020406 10.43604 4.43924 8.70363 0.020571 -0.000847 0.020406 20.77081 4.39915 3.82213 0.021131 -0.005283 0.011835 17.82189 4.39915 5.39819 -0.021131 -0.005283 -0.011835 7.94827 3.82931 5.49210 -0.021131 0.005283 -0.011835 10.89719 3.82931 3.91604 0.021131 0.005283 0.011835 20.64361 5.16673 6.12215 0.009791 0.002835 0.008584 17.94909 5.16673 3.09818 -0.009791 0.002835 -0.008584 8.07547 3.06173 3.19209 -0.009791 -0.002835 -0.008584 10.76999 3.06173 6.21605 0.009791 -0.002835 0.008584 20.75802 6.79538 4.29683 0.007448 0.008690 -0.010829 17.83467 6.79538 4.92350 -0.007448 0.008690 0.010829 7.96106 1.43308 5.01741 -0.007448 -0.008690 0.010829 10.88441 1.43308 4.39074 0.007448 -0.008690 -0.010829 20.27102 1.39996 9.12319 0.020686 -0.001198 0.000719 18.32167 1.39996 0.09713 -0.020686 -0.001198 -0.000719 8.44806 6.82850 0.19104 -0.020686 0.001198 -0.000719 10.39741 6.82850 9.21710 0.020686 0.001198 0.000719 21.17063 3.05358 1.33025 0.008601 0.000153 -0.008199 17.42207 3.05358 7.89007 -0.008601 0.000153 0.008199 7.54846 5.17488 7.98398 -0.008601 -0.000153 0.008199 11.29701 5.17488 1.42416 0.008601 -0.000153 -0.008199 22.68546 5.48514 4.85599 0.008584 0.013085 0.003063 15.90723 5.48514 4.36434 -0.008584 0.013085 -0.003063 6.03362 2.74332 4.45825 -0.008584 -0.013085 -0.003063 12.81185 2.74332 4.94990 0.008584 -0.013085 0.003063 3.41154 2.70690 0.14366 -0.023529 -0.002676 -0.004558 15.43393 2.70690 9.26449 0.023529 -0.002676 0.004558 25.30754 5.52155 9.17058 0.023529 0.002676 0.004558 13.28516 5.52155 0.04975 -0.023529 0.002676 -0.004558 0.80043 0.00000 2.27155 0.005394 0.000000 0.017563 18.04504 0.00000 7.13660 -0.005394 -0.000000 -0.017563 9.77851 0.00000 6.76550 0.036215 0.000000 0.007711 9.06696 0.00000 2.64264 -0.036215 -0.000000 -0.007711 3.63711 2.84872 6.21187 0.001396 0.048872 -0.022838 15.20836 2.84872 3.19628 -0.001396 0.048872 0.022838 25.08197 5.37974 3.10237 -0.001396 -0.048872 0.022838 13.51073 5.37974 6.11796 0.001396 -0.048872 -0.022838 20.16593 5.90708 1.45006 0.025237 0.023479 0.002663 18.42676 5.90708 7.77027 -0.025237 0.023479 -0.002663 8.55315 2.32137 7.86418 -0.025237 -0.023479 -0.002663 10.29232 2.32137 1.54397 0.025237 -0.023479 0.002663 19.51653 2.22356 6.21624 -0.024480 0.005262 0.000375 19.07617 2.22356 3.00408 0.024480 0.005262 -0.000375 9.20255 6.00490 3.09799 0.024480 -0.005262 -0.000375 9.64291 6.00490 6.31015 -0.024480 -0.005262 0.000375 3.57711 3.03023 3.25397 -0.004527 -0.002092 -0.011910 15.26836 3.03023 6.15418 0.004527 -0.002092 0.011910 25.14197 5.19823 6.06027 0.004527 0.002092 0.011910 13.45072 5.19823 3.16006 -0.004527 0.002092 -0.011910 12.08078 0.00000 7.95088 0.028373 0.000000 0.015346 6.76469 0.00000 1.45727 -0.028373 -0.000000 -0.015346 1.78605 0.00000 2.14480 0.009087 0.000000 0.007441 17.05942 0.00000 7.26335 -0.009087 -0.000000 -0.007441 0.72494 0.00000 3.24986 0.012499 0.000000 0.010667 18.12053 0.00000 6.15828 -0.012499 -0.000000 -0.010667 10.71512 0.00000 7.14791 -0.027535 -0.000000 -0.000913 8.13035 0.00000 2.26024 0.027535 0.000000 0.000913 9.20978 0.00000 7.55584 0.011679 -0.000000 -0.014537 9.63569 0.00000 1.85230 -0.011679 0.000000 0.014537 4.27276 2.50858 6.91247 0.009802 -0.030400 0.021034 14.57271 2.50858 2.49568 -0.009802 -0.030400 -0.021034 24.44632 5.71987 2.40177 -0.009802 0.030400 -0.021034 14.14637 5.71987 6.81856 0.009802 0.030400 0.021034 3.06898 2.08037 5.97229 -0.008622 -0.034711 -0.012600 15.77649 2.08037 3.43586 0.008622 -0.034711 0.012600 25.65010 6.14809 3.34195 0.008622 0.034711 0.012600 12.94259 6.14809 5.87838 -0.008622 0.034711 -0.012600 21.13007 5.96844 1.21624 -0.016875 -0.002873 -0.000612 17.46263 5.96844 8.00409 0.016875 -0.002873 0.000612 7.58901 2.26002 8.09800 0.016875 0.002873 0.000612 11.25645 2.26002 1.31015 -0.016875 0.002873 -0.000612 20.06859 6.46144 2.25376 0.039657 -0.017617 0.002948 18.52411 6.46144 6.96657 -0.039657 -0.017617 -0.002948 8.65050 1.76702 7.06048 -0.039657 0.017617 -0.002948 10.19497 1.76702 2.34767 0.039657 0.017617 0.002948 20.34422 1.80305 5.90156 0.006242 -0.014147 -0.000565 18.24847 1.80305 3.31877 -0.006242 -0.014147 0.000565 8.37486 6.42540 3.41268 -0.006242 0.014147 0.000565 10.47061 6.42540 5.99547 0.006242 0.014147 -0.000565 19.10227 1.57398 6.82374 0.002925 -0.015711 -0.014476 19.49043 1.57398 2.39659 -0.002925 -0.015711 0.014476 9.61681 6.65447 2.49050 -0.002925 0.015711 0.014476 9.22866 6.65447 6.91765 0.002925 0.015711 -0.014476 3.71218 2.05531 3.15998 -0.007732 0.016005 -0.012636 15.13329 2.05531 6.24817 0.007732 0.016005 0.012636 25.00691 6.17315 6.15426 0.007732 -0.016005 0.012636 13.58579 6.17315 3.06607 -0.007732 -0.016005 -0.012636 22.49051 3.21698 2.56388 0.010745 -0.013365 -0.001426 16.10219 3.21698 6.65645 -0.010745 -0.013365 0.001426 6.22858 5.01148 6.75036 -0.010745 0.013365 0.001426 12.61689 5.01148 2.65779 0.010745 0.013365 -0.001426 13.01760 0.00000 7.61904 -0.023025 0.000000 0.014474 5.82787 0.00000 1.78910 0.023025 -0.000000 -0.014474 12.09881 0.00000 8.93354 -0.002989 -0.000000 -0.019925 6.74665 0.00000 0.47460 0.002989 0.000000 0.019925 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6759963926 eV energy without entropy= -676.6759963926 energy(sigma->0) = -676.67599639 d Force = 0.1848316E-02[ 0.147E-02, 0.223E-02] d Energy = 0.1894452E-02-0.461E-04 d Force =-0.1283013E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1179664E+01-0.103E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001894 1 .order -0.001866 -0.002244 -0.001487 (g-gl).g = 0.812E-02 g.g = 0.108E-01 gl.gl = 0.619E-02 g(Force) = 0.102E-01 g(Stress)= 0.517E-03 ortho = 0.676E-03 gamma = 1.31236 trial = 0.19281 opt step = 0.57169 (harmonic = 0.57169) maximal distance =0.00733434 next E = -676.677429 (d E = -0.00333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3397945E-06 (-0.7169362E-01) number of electron 559.9999877 magnetization augmentation part 35.1327466 magnetization free energy = -0.676676024314E+03 energy without entropy= -0.676676024314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1327164E-02 (-0.1624275E-02) number of electron 559.9999878 magnetization augmentation part 35.1326205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 1.1087 free energy = -0.676677351479E+03 energy without entropy= -0.676677351479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1046010E-03 (-0.4211560E-04) number of electron 559.9999877 magnetization augmentation part 35.1332932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 1.0784 1.8949 free energy = -0.676677246878E+03 energy without entropy= -0.676677246878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1914296E-04 (-0.1488297E-04) number of electron 559.9999877 magnetization augmentation part 35.1332932 magnetization free energy = -0.676677227735E+03 energy without entropy= -0.676677227735E+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 -35.6019 2 -35.6019 3 -35.2644 4 -35.2644 5 -35.1918 6 -35.1918 7 -35.1918 8 -35.1918 9 -39.4178 10 -39.9695 11 -39.2048 12 -39.2048 13 -39.1210 14 -39.1210 15 -39.1210 16 -39.1210 17 -95.1100 18 -95.1100 19 -95.1100 20 -95.1100 21 -94.9562 22 -94.9562 23 -94.9562 24 -94.9562 25 -93.9706 26 -93.9706 27 -93.6795 28 -93.6795 29 -93.3979 30 -93.3979 31 -93.3979 32 -93.3979 33 -74.5102 34 -74.5102 35 -74.5102 36 -74.5102 37 -74.5719 38 -74.5719 39 -74.5719 40 -74.5719 41 -74.6273 42 -74.6273 43 -74.6273 44 -74.6273 45 -74.7489 46 -74.7489 47 -74.7489 48 -74.7489 49 -74.6603 50 -74.6603 51 -74.6603 52 -74.6603 53 -74.6095 54 -74.6095 55 -74.6095 56 -74.6095 57 -74.6820 58 -74.6820 59 -74.6820 60 -74.6820 61 -74.2798 62 -74.2798 63 -74.2798 64 -74.2798 65 -75.9932 66 -75.9932 67 -75.3941 68 -75.3941 69 -75.3256 70 -75.3256 71 -75.3256 72 -75.3256 73 -75.0066 74 -75.0067 75 -75.0066 76 -75.0067 77 -75.2548 78 -75.2548 79 -75.2548 80 -75.2548 81 -75.1795 82 -75.1795 83 -75.1795 84 -75.1795 85 -75.2305 86 -75.2305 87 -39.1732 88 -39.1732 89 -39.7289 90 -39.7289 91 -38.2244 92 -38.2244 93 -39.5293 94 -39.5293 95 -38.3948 96 -38.3948 97 -38.3948 98 -38.3948 99 -38.9257 100 -38.9257 101 -38.9257 102 -38.9257 103 -38.2924 104 -38.2922 105 -38.2924 106 -38.2922 107 -38.8168 108 -38.8169 109 -38.8168 110 -38.8169 111 -38.8852 112 -38.8854 113 -38.8852 114 -38.8854 115 -38.9320 116 -38.9320 117 -38.9320 118 -38.9320 119 -38.6950 120 -38.6950 121 -38.6950 122 -38.6950 123 -38.4192 124 -38.4192 125 -38.4192 126 -38.4192 127 -38.6738 128 -38.6738 129 -38.8489 130 -38.8489 E-fermi : -0.3646 XC(G=0): -8.4415 alpha+bet : -7.5628 Fermi energy: -0.3646018549 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3177 2.00000 2 -28.3177 2.00000 3 -27.9963 2.00000 4 -27.9963 2.00000 5 -27.9190 2.00000 6 -27.9189 2.00000 7 -27.9120 2.00000 8 -27.9119 2.00000 9 -23.5190 2.00000 10 -23.5106 2.00000 11 -23.4557 2.00000 12 -23.4533 2.00000 13 -23.3388 2.00000 14 -23.3314 2.00000 15 -23.2819 2.00000 16 -23.2759 2.00000 17 -20.6860 2.00000 18 -20.6787 2.00000 19 -20.2838 2.00000 20 -20.2680 2.00000 21 -19.9942 2.00000 22 -19.9912 2.00000 23 -19.9752 2.00000 24 -19.9501 2.00000 25 -19.9120 2.00000 26 -19.9050 2.00000 27 -19.9050 2.00000 28 -19.8855 2.00000 29 -19.8247 2.00000 30 -19.8203 2.00000 31 -19.7923 2.00000 32 -19.7907 2.00000 33 -19.7757 2.00000 34 -19.7737 2.00000 35 -19.7473 2.00000 36 -19.7451 2.00000 37 -19.5890 2.00000 38 -19.5790 2.00000 39 -19.3624 2.00000 40 -19.3358 2.00000 41 -19.3028 2.00000 42 -19.3005 2.00000 43 -19.2735 2.00000 44 -19.2649 2.00000 45 -19.2588 2.00000 46 -19.2457 2.00000 47 -19.2395 2.00000 48 -19.2088 2.00000 49 -19.2084 2.00000 50 -19.1872 2.00000 51 -19.1637 2.00000 52 -19.1476 2.00000 53 -19.1463 2.00000 54 -19.1324 2.00000 55 -19.1085 2.00000 56 -19.0801 2.00000 57 -19.0770 2.00000 58 -19.0748 2.00000 59 -19.0502 2.00000 60 -19.0275 2.00000 61 -18.9943 2.00000 62 -18.9742 2.00000 63 -13.5946 2.00000 64 -13.5936 2.00000 65 -13.1900 2.00000 66 -13.1898 2.00000 67 -13.1271 2.00000 68 -13.1252 2.00000 69 -12.9893 2.00000 70 -12.9878 2.00000 71 -11.8324 2.00000 72 -11.8319 2.00000 73 -11.8093 2.00000 74 -11.8075 2.00000 75 -11.7905 2.00000 76 -11.7902 2.00000 77 -11.5267 2.00000 78 -11.5249 2.00000 79 -11.5088 2.00000 80 -11.5056 2.00000 81 -11.4972 2.00000 82 -11.4919 2.00000 83 -11.4890 2.00000 84 -11.4841 2.00000 85 -11.4518 2.00000 86 -11.4495 2.00000 87 -11.4198 2.00000 88 -11.4184 2.00000 89 -11.4077 2.00000 90 -11.4070 2.00000 91 -11.4009 2.00000 92 -11.3957 2.00000 93 -11.3842 2.00000 94 -11.3821 2.00000 95 -9.6442 2.00000 96 -9.4625 2.00000 97 -9.4013 2.00000 98 -9.3522 2.00000 99 -9.2313 2.00000 100 -9.0676 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2.00000 151 -5.5773 2.00000 152 -5.5136 2.00000 153 -5.4819 2.00000 154 -5.4812 2.00000 155 -5.1453 2.00000 156 -5.0769 2.00000 157 -5.0626 2.00000 158 -4.8776 2.00000 159 -4.8613 2.00000 160 -4.8134 2.00000 161 -4.8001 2.00000 162 -4.6492 2.00000 163 -4.6306 2.00000 164 -4.5622 2.00000 165 -4.5191 2.00000 166 -4.4828 2.00000 167 -4.3372 2.00000 168 -4.3294 2.00000 169 -4.0134 2.00000 170 -3.9325 2.00000 171 -3.7947 2.00000 172 -3.7781 2.00000 173 -3.6716 2.00000 174 -3.6678 2.00000 175 -3.6671 2.00000 176 -3.6535 2.00000 177 -3.6451 2.00000 178 -3.5923 2.00000 179 -3.5922 2.00000 180 -3.5638 2.00000 181 -3.5328 2.00000 182 -3.4783 2.00000 183 -3.4290 2.00000 184 -3.4189 2.00000 185 -3.4100 2.00000 186 -3.3871 2.00000 187 -3.3472 2.00000 188 -3.3038 2.00000 189 -3.2835 2.00000 190 -3.2307 2.00000 191 -3.2052 2.00000 192 -3.1879 2.00000 193 -3.1786 2.00000 194 -3.1668 2.00000 195 -3.1395 2.00000 196 -3.0900 2.00000 197 -3.0590 2.00000 198 -3.0349 2.00000 199 -3.0148 2.00000 200 -3.0132 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-0.000000 -0.025341 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6772277349 eV energy without entropy= -676.6772277349 energy(sigma->0) = -676.67722773 d Force = 0.1182493E-02[-0.519E-03, 0.288E-02] d Energy = 0.1231342E-02-0.488E-04 d Force =-0.2525126E+01[-0.253E+01,-0.252E+01] d Ewald =-0.2321833E+01-0.203E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7796246E-03 (-0.2530688E-01) number of electron 559.9999877 magnetization augmentation part 35.1342436 magnetization free energy = -0.676678026502E+03 energy without entropy= -0.676678026502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4451541E-03 (-0.5489123E-03) number of electron 559.9999877 magnetization augmentation part 35.1317542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 1.0023 free energy = -0.676678471657E+03 energy without entropy= -0.676678471657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3394603E-04 (-0.9740330E-05) number of electron 559.9999877 magnetization augmentation part 35.1317542 magnetization free energy = -0.676678437711E+03 energy without entropy= -0.676678437711E+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 -35.6035 2 -35.6035 3 -35.2644 4 -35.2644 5 -35.1929 6 -35.1929 7 -35.1929 8 -35.1929 9 -39.4184 10 -39.9718 11 -39.2039 12 -39.2040 13 -39.1237 14 -39.1237 15 -39.1237 16 -39.1237 17 -95.1119 18 -95.1119 19 -95.1119 20 -95.1119 21 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6.25258 0.013451 -0.011708 0.020674 25.00606 6.17090 6.15979 0.013451 0.011708 0.020674 13.58777 6.17090 3.06672 -0.013451 0.011708 -0.020674 22.49084 3.21725 2.56625 -0.008666 -0.016865 -0.013546 16.10299 3.21725 6.66026 0.008666 -0.016865 0.013546 6.22937 5.00995 6.75305 0.008666 0.016865 0.013546 12.61722 5.00995 2.65904 -0.008666 0.016865 -0.013546 13.01904 0.00000 7.62348 0.041621 0.000000 0.007386 5.82755 0.00000 1.78860 -0.041621 -0.000000 -0.007386 12.10067 0.00000 8.93773 0.010086 0.000000 0.030558 6.74592 0.00000 0.47435 -0.010086 -0.000000 -0.030558 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6784377106 eV energy without entropy= -676.6784377106 energy(sigma->0) = -676.67843771 d Force = 0.1081397E-02[ 0.906E-03, 0.126E-02] d Energy = 0.1209976E-02-0.129E-03 d Force =-0.5826142E-01[-0.564E-01,-0.602E-01] d Ewald =-0.4273732E+00 0.369E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001210 1 .order -0.001191 -0.001366 -0.001016 (g-gl).g = 0.116E-01 g.g = 0.770E-02 gl.gl = 0.108E-01 g(Force) = 0.723E-02 g(Stress)= 0.468E-03 ortho =-0.134E-02 gamma = 1.07504 trial = 0.21827 opt step = 0.85132 (harmonic = 0.85132) maximal distance =0.01349244 next E = -676.679892 (d E = -0.00266) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2532417E-02 (-0.2113682E+00) number of electron 559.9999875 magnetization augmentation part 35.1341332 magnetization free energy = -0.676675939240E+03 energy without entropy= -0.676675939240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3645484E-02 (-0.4504660E-02) number of electron 559.9999875 magnetization augmentation part 35.1274933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 1.0040 free energy = -0.676679584724E+03 energy without entropy= -0.676679584724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2970325E-03 (-0.8933849E-04) number of electron 559.9999875 magnetization augmentation part 35.1265983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 1.0491 1.9778 free energy = -0.676679287691E+03 energy without entropy= -0.676679287691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4405451E-04 (-0.6249617E-04) number of electron 559.9999875 magnetization augmentation part 35.1265983 magnetization free energy = -0.676679243637E+03 energy without entropy= -0.676679243637E+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 -35.6071 2 -35.6071 3 -35.2628 4 -35.2628 5 -35.1923 6 -35.1923 7 -35.1923 8 -35.1923 9 -39.4239 10 -39.9893 11 -39.1959 12 -39.1959 13 -39.1331 14 -39.1331 15 -39.1331 16 -39.1331 17 -95.1172 18 -95.1172 19 -95.1172 20 -95.1172 21 -94.9583 22 -94.9583 23 -94.9583 24 -94.9583 25 -93.9625 26 -93.9625 27 -93.6831 28 -93.6831 29 -93.3983 30 -93.3983 31 -93.3983 32 -93.3983 33 -74.5227 34 -74.5226 35 -74.5227 36 -74.5226 37 -74.5707 38 -74.5707 39 -74.5707 40 -74.5707 41 -74.6404 42 -74.6404 43 -74.6404 44 -74.6404 45 -74.7704 46 -74.7704 47 -74.7704 48 -74.7704 49 -74.6761 50 -74.6762 51 -74.6761 52 -74.6762 53 -74.6149 54 -74.6149 55 -74.6149 56 -74.6149 57 -74.6746 58 -74.6746 59 -74.6746 60 -74.6746 61 -74.2660 62 -74.2660 63 -74.2660 64 -74.2660 65 -75.9974 66 -75.9974 67 -75.3835 68 -75.3835 69 -75.3231 70 -75.3232 71 -75.3231 72 -75.3232 73 -75.0178 74 -75.0178 75 -75.0178 76 -75.0178 77 -75.2509 78 -75.2509 79 -75.2509 80 -75.2509 81 -75.1737 82 -75.1737 83 -75.1737 84 -75.1737 85 -75.2147 86 -75.2147 87 -39.1589 88 -39.1589 89 -39.7309 90 -39.7309 91 -38.2455 92 -38.2455 93 -39.5035 94 -39.5035 95 -38.3629 96 -38.3629 97 -38.3629 98 -38.3629 99 -38.9084 100 -38.9084 101 -38.9084 102 -38.9084 103 -38.3032 104 -38.3030 105 -38.3032 106 -38.3030 107 -38.8224 108 -38.8224 109 -38.8224 110 -38.8224 111 -38.8784 112 -38.8786 113 -38.8784 114 -38.8786 115 -38.9147 116 -38.9147 117 -38.9147 118 -38.9147 119 -38.6917 120 -38.6917 121 -38.6917 122 -38.6917 123 -38.4156 124 -38.4156 125 -38.4156 126 -38.4156 127 -38.6705 128 -38.6705 129 -38.8411 130 -38.8411 E-fermi : -0.3696 XC(G=0): -8.4405 alpha+bet : -7.5607 Fermi energy: -0.3695736265 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-0.0000 0.0000 band No. band energies occupation 1 -28.3230 2.00000 2 -28.3230 2.00000 3 -27.9949 2.00000 4 -27.9949 2.00000 5 -27.9194 2.00000 6 -27.9194 2.00000 7 -27.9125 2.00000 8 -27.9125 2.00000 9 -23.5195 2.00000 10 -23.5126 2.00000 11 -23.4576 2.00000 12 -23.4535 2.00000 13 -23.3509 2.00000 14 -23.3424 2.00000 15 -23.2929 2.00000 16 -23.2877 2.00000 17 -20.6833 2.00000 18 -20.6761 2.00000 19 -20.2749 2.00000 20 -20.2589 2.00000 21 -19.9798 2.00000 22 -19.9786 2.00000 23 -19.9614 2.00000 24 -19.9398 2.00000 25 -19.8992 2.00000 26 -19.8904 2.00000 27 -19.8819 2.00000 28 -19.8756 2.00000 29 -19.8196 2.00000 30 -19.8179 2.00000 31 -19.7937 2.00000 32 -19.7873 2.00000 33 -19.7658 2.00000 34 -19.7608 2.00000 35 -19.7553 2.00000 36 -19.7535 2.00000 37 -19.5920 2.00000 38 -19.5826 2.00000 39 -19.3712 2.00000 40 -19.3437 2.00000 41 -19.3043 2.00000 42 -19.2958 2.00000 43 -19.2878 2.00000 44 -19.2731 2.00000 45 -19.2705 2.00000 46 -19.2619 2.00000 47 -19.2400 2.00000 48 -19.2231 2.00000 49 -19.2031 2.00000 50 -19.1847 2.00000 51 -19.1765 2.00000 52 -19.1702 2.00000 53 -19.1502 2.00000 54 -19.1476 2.00000 55 -19.1213 2.00000 56 -19.0955 2.00000 57 -19.0855 2.00000 58 -19.0831 2.00000 59 -19.0388 2.00000 60 -19.0216 2.00000 61 -18.9841 2.00000 62 -18.9680 2.00000 63 -13.5861 2.00000 64 -13.5860 2.00000 65 -13.1929 2.00000 66 -13.1923 2.00000 67 -13.1253 2.00000 68 -13.1246 2.00000 69 -12.9876 2.00000 70 -12.9870 2.00000 71 -11.8386 2.00000 72 -11.8380 2.00000 73 -11.8137 2.00000 74 -11.8130 2.00000 75 -11.7953 2.00000 76 -11.7953 2.00000 77 -11.5244 2.00000 78 -11.5243 2.00000 79 -11.5083 2.00000 80 -11.5079 2.00000 81 -11.4927 2.00000 82 -11.4918 2.00000 83 -11.4867 2.00000 84 -11.4858 2.00000 85 -11.4508 2.00000 86 -11.4506 2.00000 87 -11.4197 2.00000 88 -11.4197 2.00000 89 -11.4082 2.00000 90 -11.4078 2.00000 91 -11.3988 2.00000 92 -11.3987 2.00000 93 -11.3832 2.00000 94 -11.3832 2.00000 95 -9.6125 2.00000 96 -9.5564 2.00000 97 -9.3757 2.00000 98 -9.3080 2.00000 99 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-0.000000 -0.043413 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6792436367 eV energy without entropy= -676.6792436367 energy(sigma->0) = -676.67924364 d Force = 0.4227587E-03[-0.178E-02, 0.263E-02] d Energy = 0.8059261E-03-0.383E-03 d Force =-0.1473490E+00[-0.131E+00,-0.163E+00] d Ewald =-0.1217985E+01 0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.3454657E-03 (-0.3062004E-01) number of electron 559.9999876 magnetization augmentation part 35.1266208 magnetization free energy = -0.676678942226E+03 energy without entropy= -0.676678942226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5238638E-03 (-0.6540441E-03) number of electron 559.9999876 magnetization augmentation part 35.1293821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.676679466089E+03 energy without entropy= -0.676679466089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5417687E-04 (-0.1163097E-04) number of electron 559.9999876 magnetization augmentation part 35.1293821 magnetization free energy = -0.676679411912E+03 energy without entropy= -0.676679411912E+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 -35.6058 2 -35.6058 3 -35.2618 4 -35.2618 5 -35.1915 6 -35.1915 7 -35.1915 8 -35.1915 9 -39.4230 10 -39.9858 11 -39.1963 12 -39.1963 13 -39.1317 14 -39.1317 15 -39.1317 16 -39.1317 17 -95.1160 18 -95.1159 19 -95.1160 20 -95.1159 21 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0.015863 -0.014282 0.023012 25.00804 6.16946 6.16468 0.015863 0.014282 0.023012 13.59030 6.16946 3.06739 -0.015863 0.014282 -0.023012 22.49303 3.21723 2.56841 -0.004182 -0.018279 -0.010759 16.10531 3.21723 6.66366 0.004182 -0.018279 0.010759 6.23080 5.00907 6.75538 0.004182 0.018279 0.010759 12.61853 5.00907 2.66014 -0.004182 0.018279 -0.010759 13.02181 0.00000 7.62713 0.056687 0.000000 0.008860 5.82752 0.00000 1.78838 -0.056687 -0.000000 -0.008860 12.10338 0.00000 8.94143 0.014938 0.000000 0.038960 6.74595 0.00000 0.47409 -0.014938 -0.000000 -0.038960 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6794119125 eV energy without entropy= -676.6794119125 energy(sigma->0) = -676.67941191 d Force = 0.2995570E-03[-0.800E-04, 0.679E-03] d Energy = 0.1682758E-03 0.131E-03 d Force = 0.5242682E-01[ 0.547E-01, 0.501E-01] d Ewald = 0.4599142E+00-0.407E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1856054E-02 (-0.3361228E-01) number of electron 559.9999876 magnetization augmentation part 35.1279781 magnetization free energy = -0.676681322143E+03 energy without entropy= -0.676681322143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6463471E-03 (-0.7633087E-03) number of electron 559.9999876 magnetization augmentation part 35.1257793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 1.0251 free energy = -0.676681968490E+03 energy without entropy= -0.676681968490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.5924747E-04 (-0.2225525E-04) number of electron 559.9999876 magnetization augmentation part 35.1257793 magnetization free energy = -0.676681909243E+03 energy without entropy= -0.676681909243E+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 -35.6082 2 -35.6082 3 -35.2650 4 -35.2650 5 -35.1937 6 -35.1937 7 -35.1937 8 -35.1937 9 -39.4212 10 -39.9890 11 -39.2002 12 -39.2002 13 -39.1307 14 -39.1307 15 -39.1307 16 -39.1307 17 -95.1167 18 -95.1167 19 -95.1167 20 -95.1167 21 -94.9618 22 -94.9618 23 -94.9618 24 -94.9618 25 -93.9665 26 -93.9665 27 -93.6817 28 -93.6817 29 -93.3979 30 -93.3980 31 -93.3979 32 -93.3980 33 -74.5192 34 -74.5192 35 -74.5192 36 -74.5192 37 -74.5695 38 -74.5695 39 -74.5695 40 -74.5695 41 -74.6366 42 -74.6366 43 -74.6366 44 -74.6366 45 -74.7662 46 -74.7662 47 -74.7662 48 -74.7662 49 -74.6782 50 -74.6782 51 -74.6782 52 -74.6782 53 -74.6140 54 -74.6140 55 -74.6140 56 -74.6140 57 -74.6821 58 -74.6821 59 -74.6821 60 -74.6821 61 -74.2728 62 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17.40162 5.43822 4.45608 -0.012675 -0.029610 0.004215 7.52621 2.78750 4.54722 -0.012675 0.029610 0.004215 11.32542 2.78750 4.87016 0.012675 0.029610 -0.004215 16.91299 2.74598 9.27207 -0.025909 0.008023 -0.011154 21.68946 2.74598 -0.03697 0.025909 0.008023 0.011154 11.81405 5.47974 0.05417 0.025909 -0.008023 0.011154 7.03758 5.47974 9.36321 -0.025909 -0.008023 -0.011154 3.95287 0.00000 2.56913 -0.003855 0.000000 0.007871 14.89876 0.00000 6.84825 0.003855 -0.000000 -0.007871 2.10830 0.00000 5.78066 -0.004056 -0.000000 -0.007637 16.74333 0.00000 3.63671 0.004056 0.000000 0.007637 23.19041 6.45313 1.07317 0.003773 -0.013509 0.017377 15.41204 6.45313 8.16193 -0.003773 -0.013509 -0.017377 5.53663 1.77260 8.25307 -0.003773 0.013509 -0.017377 13.31500 1.77260 1.16430 0.003773 0.013509 0.017377 20.31670 3.78801 8.62108 0.002144 0.008603 -0.004855 18.28575 3.78801 0.61402 -0.002144 0.008603 0.004855 8.41034 4.43771 0.70515 -0.002144 -0.008603 0.004855 10.44129 4.43771 8.71222 0.002144 -0.008603 -0.004855 20.77822 4.39488 3.83084 0.014216 0.013423 -0.014514 17.82423 4.39488 5.40426 -0.014216 0.013423 0.014514 7.94882 3.83084 5.49540 -0.014216 -0.013423 0.014514 10.90281 3.83084 3.92197 0.014216 -0.013423 -0.014514 20.64818 5.16275 6.12891 0.003421 0.022268 0.019342 17.95427 5.16275 3.10619 -0.003421 0.022268 -0.019342 8.07886 3.06297 3.19733 -0.003421 -0.022268 -0.019342 10.77277 3.06297 6.22005 0.003421 -0.022268 0.019342 20.76335 6.79260 4.30208 0.004535 -0.014997 -0.009740 17.83910 6.79260 4.93302 -0.004535 -0.014997 0.009740 7.96369 1.43313 5.02415 -0.004535 0.014997 0.009740 10.88794 1.43313 4.39322 0.004535 0.014997 -0.009740 20.27916 1.39824 9.13479 -0.017567 -0.016133 -0.005036 18.32329 1.39824 0.10032 0.017567 -0.016133 0.005036 8.44788 6.82748 0.19145 0.017567 0.016133 0.005036 10.40375 6.82748 9.22592 -0.017567 0.016133 -0.005036 21.17330 3.05293 1.33689 -0.008803 0.004904 0.017429 17.42915 3.05293 7.89821 0.008803 0.004904 -0.017429 7.55374 5.17279 7.98935 0.008803 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7.77782 0.000486 -0.015847 -0.012592 8.55501 2.31675 7.86896 0.000486 0.015847 -0.012592 10.29662 2.31675 1.54841 -0.000486 0.015847 0.012592 19.51882 2.22390 6.22096 -0.004408 -0.005022 0.015827 19.08363 2.22390 3.01414 0.004408 -0.005022 -0.015827 9.20822 6.00182 3.10527 0.004408 0.005022 -0.015827 9.64341 6.00182 6.31210 -0.004408 0.005022 0.015827 3.57852 3.03121 3.25307 0.016430 0.010255 0.006026 15.27311 3.03121 6.16430 -0.016430 0.010255 -0.006026 25.14852 5.19451 6.07317 -0.016430 -0.010255 -0.006026 13.45393 5.19451 3.16194 0.016430 -0.010255 0.006026 12.08931 0.00000 7.96204 -0.032921 -0.000000 -0.018879 6.76232 0.00000 1.45533 0.032921 0.000000 0.018879 1.78647 0.00000 2.14412 -0.010409 0.000000 0.035122 17.06516 0.00000 7.27325 0.010409 -0.000000 -0.035122 0.73140 0.00000 3.25870 0.033490 0.000000 0.007677 18.12023 0.00000 6.15867 -0.033490 -0.000000 -0.007677 10.71963 0.00000 7.15349 0.026691 0.000000 0.023495 8.13200 0.00000 2.26388 -0.026691 -0.000000 -0.023495 9.21195 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0.012650 18.25311 1.80585 3.32629 0.024039 -0.013164 -0.012650 8.37770 6.41987 3.41743 0.024039 0.013164 -0.012650 10.47392 6.41987 5.99994 -0.024039 0.013164 0.012650 19.09982 1.57206 6.82386 0.020473 -0.007037 -0.031824 19.50263 1.57206 2.41124 -0.020473 -0.007037 0.031824 9.62722 6.65366 2.50238 -0.020473 0.007037 0.031824 9.22441 6.65366 6.91499 0.020473 0.007037 -0.031824 3.71676 2.05702 3.15848 -0.016421 0.004870 -0.018215 15.13487 2.05702 6.25889 0.016421 0.004870 0.018215 25.01028 6.16871 6.16776 0.016421 -0.004870 0.018215 13.59217 6.16871 3.06734 -0.016421 -0.004870 -0.018215 22.49512 3.21700 2.56941 0.006232 -0.016752 -0.002709 16.10733 3.21700 6.66569 -0.006232 -0.016752 0.002709 6.23192 5.00872 6.75683 -0.006232 0.016752 0.002709 12.61971 5.00872 2.66054 0.006232 0.016752 -0.002709 13.02464 0.00000 7.62933 0.016329 0.000000 0.018029 5.82699 0.00000 1.78804 -0.016329 -0.000000 -0.018029 12.10563 0.00000 8.94400 0.009981 0.000000 0.005483 6.74600 0.00000 0.47337 -0.009981 -0.000000 -0.005483 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6819092430 eV energy without entropy= -676.6819092430 energy(sigma->0) = -676.68190924 d Force = 0.2437077E-02[ 0.177E-02, 0.311E-02] d Energy = 0.2497331E-02-0.603E-04 d Force = 0.1279164E+01[ 0.128E+01, 0.128E+01] d Ewald = 0.8246948E+00 0.454E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002497 1 .order -0.002455 -0.003109 -0.001801 (g-gl).g = 0.776E-02 g.g = 0.120E-01 gl.gl = 0.770E-02 g(Force) = 0.120E-01 g(Stress)= 0.708E-04 ortho = 0.273E-03 gamma = 1.00863 trial = 0.25225 opt step = 0.59958 (harmonic = 0.59958) maximal distance =0.01095124 next E = -676.683107 (d E = -0.00369) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2769284E-03 (-0.6235494E-01) number of electron 559.9999877 magnetization augmentation part 35.1231003 magnetization free energy = -0.676682245419E+03 energy without entropy= -0.676682245419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1095672E-02 (-0.1331137E-02) number of electron 559.9999877 magnetization augmentation part 35.1201295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 1.0898 free energy = -0.676683341091E+03 energy without entropy= -0.676683341091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1021855E-03 (-0.4308325E-04) number of electron 559.9999877 magnetization augmentation part 35.1191930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 1.0124 1.8310 free energy = -0.676683238905E+03 energy without entropy= -0.676683238905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1414709E-04 (-0.1266005E-04) number of electron 559.9999877 magnetization augmentation part 35.1191930 magnetization free energy = -0.676683224758E+03 energy without entropy= -0.676683224758E+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 -35.6106 2 -35.6106 3 -35.2687 4 -35.2687 5 -35.1964 6 -35.1964 7 -35.1964 8 -35.1964 9 -39.4146 10 -39.9997 11 -39.2068 12 -39.2068 13 -39.1283 14 -39.1283 15 -39.1283 16 -39.1283 17 -95.1161 18 -95.1161 19 -95.1161 20 -95.1161 21 -94.9654 22 -94.9654 23 -94.9654 24 -94.9654 25 -93.9717 26 -93.9717 27 -93.6798 28 -93.6798 29 -93.3981 30 -93.3981 31 -93.3981 32 -93.3981 33 -74.5214 34 -74.5214 35 -74.5214 36 -74.5214 37 -74.5630 38 -74.5630 39 -74.5630 40 -74.5630 41 -74.6360 42 -74.6360 43 -74.6360 44 -74.6360 45 -74.7666 46 -74.7666 47 -74.7666 48 -74.7666 49 -74.6875 50 -74.6875 51 -74.6875 52 -74.6875 53 -74.6102 54 -74.6102 55 -74.6102 56 -74.6102 57 -74.6872 58 -74.6871 59 -74.6872 60 -74.6871 61 -74.2792 62 -74.2792 63 -74.2792 64 -74.2792 65 -75.9990 66 -75.9990 67 -75.3622 68 -75.3622 69 -75.3382 70 -75.3382 71 -75.3382 72 -75.3382 73 -75.0055 74 -75.0055 75 -75.0055 76 -75.0055 77 -75.2508 78 -75.2508 79 -75.2508 80 -75.2508 81 -75.1759 82 -75.1759 83 -75.1759 84 -75.1759 85 -75.2063 86 -75.2063 87 -39.1536 88 -39.1536 89 -39.7226 90 -39.7226 91 -38.2087 92 -38.2087 93 -39.4805 94 -39.4805 95 -38.3995 96 -38.3995 97 -38.3995 98 -38.3995 99 -38.9533 100 -38.9532 101 -38.9533 102 -38.9532 103 -38.2637 104 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13.28735 5.52146 0.05805 0.018623 -0.011786 -0.009479 0.80155 0.00000 2.28195 0.035517 0.000000 0.006263 18.05325 0.00000 7.13797 -0.035517 -0.000000 -0.006263 9.79036 0.00000 6.76649 -0.004233 -0.000000 -0.002098 9.06444 0.00000 2.65343 0.004233 0.000000 0.002098 3.64259 2.84559 6.20906 0.033293 0.023778 0.031061 15.21221 2.84559 3.21086 -0.033293 0.023778 -0.031061 25.08886 5.37934 3.12054 -0.033293 -0.023778 -0.031061 13.51924 5.37934 6.11874 0.033293 -0.023778 0.031061 20.17442 5.90890 1.45924 0.065515 0.014121 0.038227 18.43368 5.90890 7.78004 -0.065515 0.014121 -0.038227 8.55702 2.31603 7.87036 -0.065515 -0.014121 -0.038227 10.29777 2.31603 1.54956 0.065515 -0.014121 0.038227 19.52112 2.22414 6.22211 -0.028340 -0.010782 0.038918 19.08698 2.22414 3.01718 0.028340 -0.010782 -0.038918 9.21033 6.00079 3.10750 0.028340 0.010782 -0.038918 9.64447 6.00079 6.31243 -0.028340 0.010782 0.038918 3.57969 3.03205 3.25307 0.001236 -0.020573 -0.011583 15.27511 3.03205 6.16685 -0.001236 -0.020573 0.011583 25.15176 5.19287 6.07653 -0.001236 0.020573 0.011583 13.45634 5.19287 3.16275 0.001236 0.020573 -0.011583 12.09141 0.00000 7.96450 0.029955 0.000000 0.014656 6.76339 0.00000 1.45542 -0.029955 -0.000000 -0.014656 1.78700 0.00000 2.14439 -0.035637 0.000000 0.040438 17.06780 0.00000 7.27553 0.035637 -0.000000 -0.040438 0.73385 0.00000 3.26151 0.035675 -0.000000 -0.009013 18.12095 0.00000 6.15841 -0.035675 0.000000 0.009013 10.72229 0.00000 7.15553 0.000403 0.000000 0.006819 8.13251 0.00000 2.26440 -0.000403 -0.000000 -0.006819 9.21353 0.00000 7.55108 0.027120 -0.000000 -0.017108 9.64127 0.00000 1.86884 -0.027120 0.000000 0.017108 4.27759 2.50690 6.91303 -0.019320 -0.017212 -0.012187 14.57721 2.50690 2.50690 0.019320 -0.017212 0.012187 24.45386 5.71802 2.41658 0.019320 0.017212 0.012187 14.15424 5.71802 6.82270 -0.019320 0.017212 -0.012187 3.07763 2.07596 5.96631 -0.016256 -0.039810 -0.009141 15.77717 2.07596 3.45361 0.016256 -0.039810 0.009141 25.65382 6.14896 3.36329 0.016256 0.039810 0.009141 12.95428 6.14896 5.87599 -0.016256 0.039810 -0.009141 21.13792 5.95579 1.21538 -0.055804 0.012337 0.006888 17.47018 5.95579 8.02390 0.055804 0.012337 -0.006888 7.59352 2.26914 8.11422 0.055804 -0.012337 -0.006888 11.26127 2.26914 1.30570 -0.055804 -0.012337 0.006888 20.10116 6.44874 2.27642 0.043706 -0.019085 -0.027744 18.50694 6.44874 6.96286 -0.043706 -0.019085 0.027744 8.63029 1.77618 7.05318 -0.043706 0.019085 0.027744 10.22451 1.77618 2.36674 0.043706 0.019085 -0.027744 20.35171 1.80652 5.91114 -0.005255 -0.022086 0.003333 18.25639 1.80652 3.32814 0.005255 -0.022086 -0.003333 8.37973 6.41841 3.41846 0.005255 0.022086 -0.003333 10.47506 6.41841 6.00146 -0.005255 0.022086 0.003333 19.10070 1.57106 6.82352 0.027367 0.008392 -0.044908 19.50740 1.57106 2.41576 -0.027367 0.008392 0.044908 9.63075 6.65386 2.50608 -0.027367 -0.008392 0.044908 9.22405 6.65386 6.91384 0.027367 -0.008392 -0.044908 3.71809 2.05726 3.15761 -0.017097 0.031953 -0.012524 15.13671 2.05726 6.26232 0.017097 0.031953 0.012524 25.01336 6.16766 6.17200 0.017097 -0.031953 0.012524 13.59474 6.16766 3.06729 -0.017097 -0.031953 -0.012524 22.49799 3.21669 2.57078 0.020964 -0.013888 0.008602 16.11011 3.21669 6.66850 -0.020964 -0.013888 -0.008602 6.23346 5.00824 6.75882 -0.020964 0.013888 -0.008602 12.62134 5.00824 2.66110 0.020964 0.013888 0.008602 13.02854 0.00000 7.63235 -0.040324 0.000000 0.031991 5.82625 0.00000 1.78757 0.040324 -0.000000 -0.031991 12.10872 0.00000 8.94755 0.002459 -0.000000 -0.040844 6.74608 0.00000 0.47238 -0.002459 0.000000 0.040844 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6832247580 eV energy without entropy= -676.6832247580 energy(sigma->0) = -676.68322476 d Force = 0.1271481E-02[ 0.109E-03, 0.243E-02] d Energy = 0.1315515E-02-0.440E-04 d Force = 0.1768629E+01[ 0.177E+01, 0.176E+01] d Ewald = 0.1143257E+01 0.625E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1542182E-02 (-0.5043455E-01) number of electron 559.9999872 magnetization augmentation part 35.1182664 magnetization free energy = -0.676684781087E+03 energy without entropy= -0.676684781087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9543734E-03 (-0.1160609E-02) number of electron 559.9999872 magnetization augmentation part 35.1211724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 1.0710 free energy = -0.676685735461E+03 energy without entropy= -0.676685735461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.6760325E-04 (-0.2725111E-04) number of electron 559.9999872 magnetization augmentation part 35.1211724 magnetization free energy = -0.676685667857E+03 energy without entropy= -0.676685667857E+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 -35.6097 2 -35.6097 3 -35.2683 4 -35.2683 5 -35.1963 6 -35.1963 7 -35.1963 8 -35.1963 9 -39.4068 10 -39.9962 11 -39.2083 12 -39.2083 13 -39.1294 14 -39.1294 15 -39.1294 16 -39.1294 17 -95.1143 18 -95.1143 19 -95.1143 20 -95.1143 21 -94.9662 22 -94.9662 23 -94.9662 24 -94.9662 25 -93.9695 26 -93.9695 27 -93.6826 28 -93.6826 29 -93.3943 30 -93.3943 31 -93.3943 32 -93.3943 33 -74.5218 34 -74.5218 35 -74.5218 36 -74.5218 37 -74.5714 38 -74.5714 39 -74.5714 40 -74.5714 41 -74.6360 42 -74.6360 43 -74.6360 44 -74.6360 45 -74.7585 46 -74.7585 47 -74.7585 48 -74.7585 49 -74.6807 50 -74.6807 51 -74.6807 52 -74.6807 53 -74.6179 54 -74.6179 55 -74.6179 56 -74.6179 57 -74.6843 58 -74.6843 59 -74.6843 60 -74.6843 61 -74.2819 62 -74.2819 63 -74.2819 64 -74.2819 65 -75.9973 66 -75.9973 67 -75.3491 68 -75.3491 69 -75.3437 70 -75.3437 71 -75.3437 72 -75.3437 73 -75.0054 74 -75.0054 75 -75.0054 76 -75.0054 77 -75.2535 78 -75.2535 79 -75.2535 80 -75.2535 81 -75.1780 82 -75.1780 83 -75.1780 84 -75.1780 85 -75.2041 86 -75.2041 87 -39.1595 88 -39.1595 89 -39.7243 90 -39.7243 91 -38.1916 92 -38.1916 93 -39.4718 94 -39.4718 95 -38.4212 96 -38.4212 97 -38.4212 98 -38.4212 99 -38.9573 100 -38.9573 101 -38.9573 102 -38.9573 103 -38.2667 104 -38.2665 105 -38.2667 106 -38.2665 107 -38.7960 108 -38.7959 109 -38.7960 110 -38.7959 111 -38.8874 112 -38.8875 113 -38.8874 114 -38.8875 115 -38.9196 116 -38.9196 117 -38.9196 118 -38.9196 119 -38.6848 120 -38.6848 121 -38.6848 122 -38.6848 123 -38.4043 124 -38.4043 125 -38.4043 126 -38.4043 127 -38.6294 128 -38.6294 129 -38.8086 130 -38.8086 E-fermi : -0.3731 XC(G=0): -8.4404 alpha+bet : -7.5601 Fermi energy: -0.3730590442 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3255 2.00000 2 -28.3255 2.00000 3 -28.0003 2.00000 4 -28.0002 2.00000 5 -27.9234 2.00000 6 -27.9233 2.00000 7 -27.9164 2.00000 8 -27.9164 2.00000 9 -23.5192 2.00000 10 -23.5108 2.00000 11 -23.4564 2.00000 12 -23.4540 2.00000 13 -23.3476 2.00000 14 -23.3400 2.00000 15 -23.2908 2.00000 16 -23.2847 2.00000 17 -20.6834 2.00000 18 -20.6760 2.00000 19 -20.2369 2.00000 20 -20.2204 2.00000 21 -20.0124 2.00000 22 -20.0094 2.00000 23 -19.9736 2.00000 24 -19.9470 2.00000 25 -19.9381 2.00000 26 -19.9320 2.00000 27 -19.9007 2.00000 28 -19.8818 2.00000 29 -19.8171 2.00000 30 -19.8130 2.00000 31 -19.7786 2.00000 32 -19.7741 2.00000 33 -19.7659 2.00000 34 -19.7618 2.00000 35 -19.7373 2.00000 36 -19.7323 2.00000 37 -19.5651 2.00000 38 -19.5538 2.00000 39 -19.3634 2.00000 40 -19.3368 2.00000 41 -19.2991 2.00000 42 -19.2976 2.00000 43 -19.2812 2.00000 44 -19.2719 2.00000 45 -19.2671 2.00000 46 -19.2538 2.00000 47 -19.2519 2.00000 48 -19.2109 2.00000 49 -19.2082 2.00000 50 -19.1881 2.00000 51 -19.1824 2.00000 52 -19.1649 2.00000 53 -19.1474 2.00000 54 -19.1414 2.00000 55 -19.1152 2.00000 56 -19.0923 2.00000 57 -19.0796 2.00000 58 -19.0779 2.00000 59 -19.0530 2.00000 60 -19.0322 2.00000 61 -18.9977 2.00000 62 -18.9804 2.00000 63 -13.5922 2.00000 64 -13.5913 2.00000 65 -13.1916 2.00000 66 -13.1915 2.00000 67 -13.1218 2.00000 68 -13.1197 2.00000 69 -12.9844 2.00000 70 -12.9827 2.00000 71 -11.8407 2.00000 72 -11.8402 2.00000 73 -11.8173 2.00000 74 -11.8155 2.00000 75 -11.7980 2.00000 76 -11.7977 2.00000 77 -11.5306 2.00000 78 -11.5289 2.00000 79 -11.5133 2.00000 80 -11.5092 2.00000 81 -11.5019 2.00000 82 -11.4964 2.00000 83 -11.4930 2.00000 84 -11.4886 2.00000 85 -11.4563 2.00000 86 -11.4540 2.00000 87 -11.4244 2.00000 88 -11.4228 2.00000 89 -11.4118 2.00000 90 -11.4111 2.00000 91 -11.4055 2.00000 92 -11.4004 2.00000 93 -11.3883 2.00000 94 -11.3864 2.00000 95 -9.6487 2.00000 96 -9.4662 2.00000 97 -9.4074 2.00000 98 -9.3600 2.00000 99 -9.2376 2.00000 100 -9.0775 2.00000 101 -9.0452 2.00000 102 -8.9243 2.00000 103 -8.4543 2.00000 104 -8.4364 2.00000 105 -8.1572 2.00000 106 -8.1300 2.00000 107 -7.9772 2.00000 108 -7.9269 2.00000 109 -7.8611 2.00000 110 -7.8262 2.00000 111 -7.8237 2.00000 112 -7.7580 2.00000 113 -7.7469 2.00000 114 -7.7258 2.00000 115 -7.6869 2.00000 116 -7.6798 2.00000 117 -7.6612 2.00000 118 -7.6556 2.00000 119 -7.6141 2.00000 120 -7.5629 2.00000 121 -7.5155 2.00000 122 -7.4581 2.00000 123 -7.4511 2.00000 124 -7.3122 2.00000 125 -7.2485 2.00000 126 -7.1813 2.00000 127 -7.1596 2.00000 128 -7.1193 2.00000 129 -6.9754 2.00000 130 -6.9479 2.00000 131 -6.8094 2.00000 132 -6.7981 2.00000 133 -6.7957 2.00000 134 -6.7536 2.00000 135 -6.7468 2.00000 136 -6.6737 2.00000 137 -6.6181 2.00000 138 -6.5454 2.00000 139 -6.5189 2.00000 140 -6.4651 2.00000 141 -6.4610 2.00000 142 -6.4305 2.00000 143 -6.3426 2.00000 144 -6.3358 2.00000 145 -6.1936 2.00000 146 -6.1663 2.00000 147 -6.0074 2.00000 148 -5.9541 2.00000 149 -5.6520 2.00000 150 -5.6381 2.00000 151 -5.5751 2.00000 152 -5.5160 2.00000 153 -5.4923 2.00000 154 -5.4852 2.00000 155 -5.1542 2.00000 156 -5.0883 2.00000 157 -5.0692 2.00000 158 -4.8847 2.00000 159 -4.8671 2.00000 160 -4.8169 2.00000 161 -4.7983 2.00000 162 -4.6567 2.00000 163 -4.6366 2.00000 164 -4.5592 2.00000 165 -4.5183 2.00000 166 -4.4878 2.00000 167 -4.3353 2.00000 168 -4.3333 2.00000 169 -4.0056 2.00000 170 -3.9228 2.00000 171 -3.7970 2.00000 172 -3.7801 2.00000 173 -3.6786 2.00000 174 -3.6721 2.00000 175 -3.6694 2.00000 176 -3.6574 2.00000 177 -3.6466 2.00000 178 -3.5959 2.00000 179 -3.5956 2.00000 180 -3.5694 2.00000 181 -3.5429 2.00000 182 -3.4876 2.00000 183 -3.4316 2.00000 184 -3.4209 2.00000 185 -3.4139 2.00000 186 -3.3866 2.00000 187 -3.3529 2.00000 188 -3.3083 2.00000 189 -3.2871 2.00000 190 -3.2336 2.00000 191 -3.2141 2.00000 192 -3.1925 2.00000 193 -3.1760 2.00000 194 -3.1702 2.00000 195 -3.1417 2.00000 196 -3.1021 2.00000 197 -3.0690 2.00000 198 -3.0358 2.00000 199 -3.0170 2.00000 200 -3.0152 2.00000 201 -2.9475 2.00000 202 -2.8583 2.00000 203 -2.8425 2.00000 204 -2.8387 2.00000 205 -2.8109 2.00000 206 -2.7726 2.00000 207 -2.7536 2.00000 208 -2.7080 2.00000 209 -2.6438 2.00000 210 -2.6113 2.00000 211 -2.5540 2.00000 212 -2.5174 2.00000 213 -2.4922 2.00000 214 -2.4891 2.00000 215 -2.4754 2.00000 216 -2.4633 2.00000 217 -2.4415 2.00000 218 -2.3698 2.00000 219 -2.2682 2.00000 220 -2.2054 2.00000 221 -2.1844 2.00000 222 -2.1755 2.00000 223 -2.1623 2.00000 224 -2.0167 2.00000 225 -1.9966 2.00000 226 -1.9930 2.00000 227 -1.9804 2.00000 228 -1.9767 2.00000 229 -1.8504 2.00000 230 -1.8138 2.00000 231 -1.8004 2.00000 232 -1.7848 2.00000 233 -1.7746 2.00000 234 -1.7729 2.00000 235 -1.7349 2.00000 236 -1.7120 2.00000 237 -1.6475 2.00000 238 -1.6278 2.00000 239 -1.5529 2.00000 240 -1.5479 2.00000 241 -1.5406 2.00000 242 -1.5167 2.00000 243 -1.4612 2.00000 244 -1.4426 2.00000 245 -1.3786 2.00000 246 -1.3311 2.00000 247 -1.3280 2.00000 248 -1.3229 2.00000 249 -1.2625 2.00000 250 -1.2608 2.00000 251 -1.2318 2.00000 252 -1.2156 2.00000 253 -1.2027 2.00000 254 -1.2008 2.00000 255 -1.1722 2.00000 256 -1.1664 2.00000 257 -1.1277 2.00000 258 -1.1228 2.00000 259 -1.1016 2.00000 260 -1.0946 2.00000 261 -1.0894 2.00000 262 -1.0755 2.00000 263 -1.0652 2.00000 264 -1.0491 2.00000 265 -1.0184 2.00000 266 -1.0159 2.00000 267 -0.9805 2.00000 268 -0.9765 2.00000 269 -0.9532 2.00000 270 -0.9431 2.00000 271 -0.9410 2.00000 272 -0.9351 2.00000 273 -0.9084 2.00000 274 -0.8835 2.00000 275 -0.8232 2.00000 276 -0.7835 2.00000 277 -0.7817 2.00000 278 -0.7736 2.00000 279 -0.6506 2.00000 280 -0.6374 2.00000 281 4.2161 0.00000 282 5.2198 0.00000 283 5.4785 0.00000 284 5.9196 0.00000 285 6.0453 0.00000 286 6.1124 0.00000 287 6.1542 0.00000 288 6.2660 0.00000 289 6.3384 0.00000 290 6.3461 0.00000 291 6.6920 0.00000 292 6.6956 0.00000 293 6.7498 0.00000 294 6.8506 0.00000 295 6.9563 0.00000 296 6.9719 0.00000 297 7.0692 0.00000 298 7.1217 0.00000 299 7.2002 0.00000 300 7.2944 0.00000 301 7.3506 0.00000 302 7.3581 0.00000 303 7.3972 0.00000 304 7.4534 0.00000 305 7.4569 0.00000 306 7.5039 0.00000 307 7.5461 0.00000 308 7.5532 0.00000 309 7.6182 0.00000 310 7.6432 0.00000 311 7.6850 0.00000 312 7.7489 0.00000 313 7.7617 0.00000 314 7.7677 0.00000 315 7.8477 0.00000 316 7.8664 0.00000 317 7.8904 0.00000 318 7.8939 0.00000 319 7.9138 0.00000 320 7.9204 0.00000 321 7.9279 0.00000 322 7.9627 0.00000 323 8.0405 0.00000 324 8.0948 0.00000 325 8.0958 0.00000 326 8.1239 0.00000 327 8.1524 0.00000 328 8.1660 0.00000 329 8.1916 0.00000 330 8.3257 0.00000 331 8.3573 0.00000 332 8.3768 0.00000 333 8.3784 0.00000 334 8.4180 0.00000 335 8.4598 0.00000 336 8.4920 0.00000 337 8.4929 0.00000 338 8.5244 0.00000 339 8.5401 0.00000 340 8.5801 0.00000 341 8.5858 0.00000 342 8.6319 0.00000 343 8.6388 0.00000 344 8.6610 0.00000 345 8.7117 0.00000 346 8.7541 0.00000 347 8.7683 0.00000 348 8.7800 0.00000 349 8.7853 0.00000 350 8.8693 0.00000 351 8.8752 0.00000 352 8.8893 0.00000 k-point 2 : 0.5000 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0.001909 18.25942 1.80668 3.32950 0.007881 -0.017851 -0.001909 8.38166 6.41723 3.41893 0.007881 0.017851 -0.001909 10.47611 6.41723 6.00210 -0.007881 0.017851 0.001909 19.10206 1.57026 6.82181 0.005330 -0.017696 -0.015070 19.51122 1.57026 2.42036 -0.005330 -0.017696 0.015070 9.63346 6.65364 2.50979 -0.005330 0.017696 0.015070 9.22431 6.65364 6.91124 0.005330 0.017696 -0.015070 3.71904 2.05789 3.15623 -0.010789 0.018413 -0.009821 15.13873 2.05789 6.26479 0.010789 0.018413 0.009821 25.01648 6.16601 6.17536 0.010789 -0.018413 0.009821 13.59680 6.16601 3.06680 -0.010789 -0.018413 -0.009821 22.50093 3.21607 2.57210 0.022625 -0.007154 0.012106 16.11236 3.21607 6.67007 -0.022625 -0.007154 -0.012106 6.23460 5.00784 6.75950 -0.022625 0.007154 -0.012106 12.62317 5.00784 2.66153 0.022625 0.007154 0.012106 13.03148 0.00000 7.63454 -0.047656 0.000000 0.027741 5.82629 0.00000 1.78649 0.047656 -0.000000 -0.027741 12.11164 0.00000 8.94884 -0.003060 -0.000000 -0.036229 6.74613 0.00000 0.47219 0.003060 0.000000 0.036229 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6856678574 eV energy without entropy= -676.6856678574 energy(sigma->0) = -676.68566786 d Force = 0.2259245E-02[ 0.151E-02, 0.301E-02] d Energy = 0.2443099E-02-0.184E-03 d Force =-0.5922069E+00[-0.589E+00,-0.596E+00] d Ewald = 0.3262011E+00-0.918E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002443 1 .order -0.002410 -0.003153 -0.001666 (g-gl).g = 0.113E-01 g.g = 0.971E-02 gl.gl = 0.120E-01 g(Force) = 0.905E-02 g(Stress)= 0.660E-03 ortho = 0.994E-04 gamma = 0.93879 trial = 0.32171 opt step = 0.68216 (harmonic = 0.68216) maximal distance =0.01313518 next E = -676.686568 (d E = -0.00334) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1651099E-03 (-0.6274432E-01) number of electron 559.9999868 magnetization augmentation part 35.1202477 magnetization free energy = -0.676685570351E+03 energy without entropy= -0.676685570351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1122647E-02 (-0.1400964E-02) number of electron 559.9999868 magnetization augmentation part 35.1232529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 1.1057 free energy = -0.676686692998E+03 energy without entropy= -0.676686692998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8216682E-04 (-0.3621738E-04) number of electron 559.9999868 magnetization augmentation part 35.1232529 magnetization free energy = -0.676686610831E+03 energy without entropy= -0.676686610831E+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 -35.6078 2 -35.6078 3 -35.2671 4 -35.2671 5 -35.1963 6 -35.1963 7 -35.1963 8 -35.1963 9 -39.3965 10 -39.9888 11 -39.2101 12 -39.2101 13 -39.1331 14 -39.1331 15 -39.1331 16 -39.1331 17 -95.1132 18 -95.1132 19 -95.1132 20 -95.1132 21 -94.9680 22 -94.9680 23 -94.9680 24 -94.9680 25 -93.9667 26 -93.9667 27 -93.6851 28 -93.6851 29 -93.3895 30 -93.3896 31 -93.3895 32 -93.3896 33 -74.5241 34 -74.5241 35 -74.5241 36 -74.5241 37 -74.5807 38 -74.5807 39 -74.5807 40 -74.5807 41 -74.6371 42 -74.6371 43 -74.6371 44 -74.6371 45 -74.7508 46 -74.7507 47 -74.7508 48 -74.7507 49 -74.6731 50 -74.6732 51 -74.6731 52 -74.6732 53 -74.6258 54 -74.6258 55 -74.6258 56 -74.6258 57 -74.6806 58 -74.6806 59 -74.6806 60 -74.6806 61 -74.2849 62 -74.2849 63 -74.2849 64 -74.2849 65 -75.9953 66 -75.9953 67 -75.3342 68 -75.3342 69 -75.3503 70 -75.3503 71 -75.3503 72 -75.3503 73 -75.0060 74 -75.0061 75 -75.0060 76 -75.0061 77 -75.2563 78 -75.2563 79 -75.2563 80 -75.2563 81 -75.1810 82 -75.1810 83 -75.1810 84 -75.1810 85 -75.2004 86 -75.2004 87 -39.1650 88 -39.1650 89 -39.7224 90 -39.7224 91 -38.1724 92 -38.1724 93 -39.4622 94 -39.4622 95 -38.4452 96 -38.4452 97 -38.4452 98 -38.4452 99 -38.9624 100 -38.9624 101 -38.9624 102 -38.9624 103 -38.2701 104 -38.2699 105 -38.2701 106 -38.2699 107 -38.7971 108 -38.7970 109 -38.7971 110 -38.7970 111 -38.8883 112 -38.8884 113 -38.8883 114 -38.8884 115 -38.9331 116 -38.9331 117 -38.9331 118 -38.9331 119 -38.6901 120 -38.6901 121 -38.6901 122 -38.6901 123 -38.4067 124 -38.4067 125 -38.4067 126 -38.4067 127 -38.6238 128 -38.6238 129 -38.8047 130 -38.8047 E-fermi : -0.3710 XC(G=0): -8.4406 alpha+bet : -7.5607 Fermi energy: -0.3710394972 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3236 2.00000 2 -28.3236 2.00000 3 -27.9990 2.00000 4 -27.9990 2.00000 5 -27.9233 2.00000 6 -27.9233 2.00000 7 -27.9164 2.00000 8 -27.9163 2.00000 9 -23.5215 2.00000 10 -23.5132 2.00000 11 -23.4589 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7.7626 0.00000 314 7.7684 0.00000 315 7.8487 0.00000 316 7.8686 0.00000 317 7.8912 0.00000 318 7.8950 0.00000 319 7.9128 0.00000 320 7.9208 0.00000 321 7.9284 0.00000 322 7.9673 0.00000 323 8.0460 0.00000 324 8.0957 0.00000 325 8.1002 0.00000 326 8.1253 0.00000 327 8.1561 0.00000 328 8.1675 0.00000 329 8.1972 0.00000 330 8.3259 0.00000 331 8.3624 0.00000 332 8.3784 0.00000 333 8.3816 0.00000 334 8.4186 0.00000 335 8.4614 0.00000 336 8.4929 0.00000 337 8.4939 0.00000 338 8.5274 0.00000 339 8.5441 0.00000 340 8.5787 0.00000 341 8.5876 0.00000 342 8.6347 0.00000 343 8.6392 0.00000 344 8.6614 0.00000 345 8.7127 0.00000 346 8.7558 0.00000 347 8.7641 0.00000 348 8.7787 0.00000 349 8.7823 0.00000 350 8.8714 0.00000 351 8.8775 0.00000 352 8.8874 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3236 2.00000 2 -28.3236 2.00000 3 -27.9990 2.00000 4 -27.9990 2.00000 5 -27.9233 2.00000 6 -27.9233 2.00000 7 -27.9163 2.00000 8 -27.9163 2.00000 9 -23.5206 2.00000 10 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0.031092 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6866108308 eV energy without entropy= -676.6866108308 energy(sigma->0) = -676.68661083 d Force = 0.7496627E-03[-0.196E-03, 0.170E-02] d Energy = 0.9429735E-03-0.193E-03 d Force =-0.6549165E+00[-0.650E+00,-0.659E+00] d Ewald = 0.3744354E+00-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1505468E-02 (-0.4265869E-01) number of electron 559.9999864 magnetization augmentation part 35.1217093 magnetization free energy = -0.676688198465E+03 energy without entropy= -0.676688198465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7503845E-03 (-0.9183631E-03) number of electron 559.9999864 magnetization augmentation part 35.1243282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 1.0468 free energy = -0.676688948850E+03 energy without entropy= -0.676688948850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4746595E-04 (-0.1915058E-04) number of electron 559.9999864 magnetization augmentation part 35.1243282 magnetization free energy = -0.676688901384E+03 energy without entropy= -0.676688901384E+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 -35.6068 2 -35.6068 3 -35.2665 4 -35.2665 5 -35.1958 6 -35.1958 7 -35.1958 8 -35.1958 9 -39.3922 10 -39.9879 11 -39.2099 12 -39.2099 13 -39.1350 14 -39.1350 15 -39.1350 16 -39.1350 17 -95.1126 18 -95.1126 19 -95.1126 20 -95.1126 21 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4.30510 -0.017986 -0.010227 -0.014750 17.84875 6.78669 4.94233 0.017986 -0.010227 0.014750 7.96845 1.43509 5.03003 0.017986 0.010227 0.014750 10.89584 1.43509 4.39280 -0.017986 0.010227 -0.014750 20.29301 1.39537 9.14263 0.008196 0.051570 0.016352 18.33188 1.39537 0.10480 -0.008196 0.051570 -0.016352 8.45158 6.82641 0.19250 -0.008196 -0.051570 -0.016352 10.41271 6.82641 9.23033 0.008196 -0.051570 0.016352 21.18216 3.05227 1.34588 0.017508 -0.007171 0.010814 17.44272 3.05227 7.90155 -0.017508 -0.007171 -0.010814 7.56243 5.16951 7.98925 -0.017508 0.007171 -0.010814 11.30186 5.16951 1.43358 0.017508 0.007171 0.010814 22.70375 5.48421 4.87572 0.011833 -0.021885 0.000004 15.92114 5.48421 4.37172 -0.011833 -0.021885 -0.000004 6.04084 2.73757 4.45941 -0.011833 0.021885 -0.000004 12.82345 2.73757 4.96342 0.011833 0.021885 0.000004 3.41211 2.70225 0.15044 -0.007814 0.013260 0.000924 15.45218 2.70225 9.27239 0.007814 0.013260 -0.000924 25.33248 5.51953 9.18470 0.007814 -0.013260 -0.000924 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0.023889 0.001565 12.96449 6.14940 5.87217 -0.011751 0.023889 -0.001565 21.14539 5.94896 1.21516 0.000143 0.014450 -0.015840 17.47950 5.94896 8.03228 -0.000143 0.014450 0.015840 7.59920 2.27282 8.11998 -0.000143 -0.014450 0.015840 11.26509 2.27282 1.30286 0.000143 -0.014450 -0.015840 20.12793 6.44031 2.28923 0.030912 0.013083 0.013302 18.49696 6.44031 6.95821 -0.030912 0.013083 -0.013302 8.61666 1.78147 7.04591 -0.030912 -0.013083 -0.013302 10.24763 1.78147 2.37693 0.030912 -0.013083 0.013302 20.35872 1.80685 5.91543 -0.004613 -0.011333 -0.004514 18.26616 1.80685 3.33201 0.004613 -0.011333 0.004514 8.38587 6.41494 3.41970 0.004613 0.011333 0.004514 10.47842 6.41494 6.00313 -0.004613 0.011333 -0.004514 19.10525 1.56820 6.81837 -0.022787 -0.040669 0.017555 19.51964 1.56820 2.42907 0.022787 -0.040669 -0.017555 9.63934 6.65358 2.51677 0.022787 0.040669 -0.017555 9.22495 6.65358 6.90606 -0.022787 0.040669 0.017555 3.72101 2.05913 3.15335 0.001796 -0.012255 -0.006211 15.14328 2.05913 6.26948 -0.001796 -0.012255 0.006211 25.02357 6.16266 6.18178 -0.001796 0.012255 0.006211 13.60131 6.16266 3.06566 0.001796 0.012255 -0.006211 22.50777 3.21481 2.57471 0.011521 0.009118 0.009686 16.11712 3.21481 6.67273 -0.011521 0.009118 -0.009686 6.23682 5.00697 6.76043 -0.011521 -0.009118 -0.009686 12.62747 5.00697 2.66241 0.011521 -0.009118 0.009686 13.03718 0.00000 7.63877 -0.028581 0.000000 0.010977 5.82711 0.00000 1.78407 0.028581 -0.000000 -0.010977 12.11771 0.00000 8.95074 -0.010645 -0.000000 -0.010469 6.74658 0.00000 0.47210 0.010645 0.000000 0.010469 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6889013839 eV energy without entropy= -676.6889013839 energy(sigma->0) = -676.68890138 d Force = 0.2174496E-02[ 0.191E-02, 0.244E-02] d Energy = 0.2290553E-02-0.116E-03 d Force =-0.3619874E+00[-0.360E+00,-0.364E+00] d Ewald = 0.6093753E+00-0.971E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002291 1 .order -0.002286 -0.002569 -0.002003 (g-gl).g = 0.131E-01 g.g = 0.130E-01 gl.gl = 0.971E-02 g(Force) = 0.129E-01 g(Stress)= 0.190E-03 ortho =-0.217E-03 gamma = 1.34915 trial = 0.20138 opt step = 0.80554 (harmonic = 0.91518) maximal distance =0.02224006 next E = -676.692447 (d E = -0.00584) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3909899E-02 (-0.3848915E+00) number of electron 559.9999856 magnetization augmentation part 35.1188922 magnetization free energy = -0.676685038951E+03 energy without entropy= -0.676685038951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7003616E-02 (-0.8397798E-02) number of electron 559.9999856 magnetization augmentation part 35.1269647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0165 1.0165 free energy = -0.676692042567E+03 energy without entropy= -0.676692042567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4747212E-03 (-0.1656934E-03) number of electron 559.9999856 magnetization augmentation part 35.1283897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 1.0315 2.0085 free energy = -0.676691567845E+03 energy without entropy= -0.676691567845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2980741E-04 (-0.1131876E-03) number of electron 559.9999856 magnetization augmentation part 35.1272486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 2.2862 0.9830 0.9830 free energy = -0.676691538038E+03 energy without entropy= -0.676691538038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.1755013E-04 (-0.1738792E-04) number of electron 559.9999856 magnetization augmentation part 35.1272486 magnetization free energy = -0.676691555588E+03 energy without entropy= -0.676691555588E+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 -35.6098 2 -35.6098 3 -35.2677 4 -35.2677 5 -35.1922 6 -35.1922 7 -35.1922 8 -35.1922 9 -39.3969 10 -39.9989 11 -39.2035 12 -39.2035 13 -39.1365 14 -39.1365 15 -39.1365 16 -39.1365 17 -95.1135 18 -95.1135 19 -95.1135 20 -95.1135 21 -94.9706 22 -94.9706 23 -94.9706 24 -94.9706 25 -93.9520 26 -93.9520 27 -93.6924 28 -93.6924 29 -93.3839 30 -93.3840 31 -93.3839 32 -93.3840 33 -74.5261 34 -74.5261 35 -74.5261 36 -74.5261 37 -74.5661 38 -74.5661 39 -74.5661 40 -74.5661 41 -74.6448 42 -74.6448 43 -74.6448 44 -74.6448 45 -74.7676 46 -74.7675 47 -74.7676 48 -74.7675 49 -74.6823 50 -74.6823 51 -74.6823 52 -74.6823 53 -74.6304 54 -74.6304 55 -74.6304 56 -74.6304 57 -74.6718 58 -74.6718 59 -74.6718 60 -74.6718 61 -74.2765 62 -74.2765 63 -74.2765 64 -74.2765 65 -76.0023 66 -76.0023 67 -75.3182 68 -75.3182 69 -75.3451 70 -75.3451 71 -75.3451 72 -75.3451 73 -75.0199 74 -75.0199 75 -75.0199 76 -75.0199 77 -75.2542 78 -75.2542 79 -75.2542 80 -75.2542 81 -75.1798 82 -75.1798 83 -75.1798 84 -75.1798 85 -75.1905 86 -75.1905 87 -39.1769 88 -39.1769 89 -39.7360 90 -39.7360 91 -38.1923 92 -38.1923 93 -39.4302 94 -39.4302 95 -38.4178 96 -38.4178 97 -38.4178 98 -38.4178 99 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12.93249 3.19132 8.02903 0.010557 -0.008690 -0.002971 9.43693 0.00000 4.71226 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49483 4.10941 4.75501 0.000000 0.000000 0.000000 14.37904 4.10941 4.66952 0.000000 0.000000 0.000000 19.54283 4.07691 2.21730 -0.002615 0.000964 0.000091 19.09944 4.07691 7.03624 0.002615 0.000964 -0.000091 9.21524 4.14191 7.12173 0.002615 -0.000964 -0.000091 9.65863 4.14191 2.30280 -0.002615 -0.000964 0.000091 21.22341 5.43080 4.78921 0.064047 -0.028847 -0.021557 17.41887 5.43080 4.46433 -0.064047 -0.028847 0.021557 7.53466 2.78803 4.54982 -0.064047 0.028847 0.021557 11.33920 2.78803 4.87471 0.064047 0.028847 -0.021557 16.93318 2.74328 9.27409 -0.051813 -0.017112 0.049816 21.70909 2.74328 -0.02055 0.051813 -0.017112 -0.049816 11.82489 5.47555 0.06495 0.051813 0.017112 -0.049816 7.04898 5.47555 9.35958 -0.051813 0.017112 0.049816 3.95373 0.00000 2.56561 0.000239 0.000000 0.004041 14.92014 0.00000 6.85891 -0.000239 -0.000000 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-0.017479 -0.058568 0.003288 25.03435 6.15812 6.18971 -0.017479 0.058568 0.003288 13.60793 6.15812 3.06382 0.017479 0.058568 -0.003288 22.51844 3.21310 2.57811 -0.032299 0.036045 -0.010156 16.12384 3.21310 6.67543 0.032299 0.036045 0.010156 6.23964 5.00573 6.76092 0.032299 -0.036045 0.010156 12.63423 5.00573 2.66361 -0.032299 -0.036045 -0.010156 13.04438 0.00000 7.64409 0.058607 -0.000000 -0.027543 5.82948 0.00000 1.78043 -0.058607 0.000000 0.027543 12.12613 0.00000 8.95209 -0.014523 0.000000 0.052703 6.74774 0.00000 0.47244 0.014523 -0.000000 -0.052703 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6915555881 eV energy without entropy= -676.6915555881 energy(sigma->0) = -676.69155559 d Force = 0.2663638E-02[-0.397E-03, 0.572E-02] d Energy = 0.2654204E-02 0.943E-05 d Force =-0.1057027E+01[-0.103E+01,-0.108E+01] d Ewald = 0.1858029E+01-0.292E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1361371E-02 (-0.5113597E-01) number of electron 559.9999858 magnetization augmentation part 35.1241448 magnetization free energy = -0.676692899409E+03 energy without entropy= -0.676692899409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9826234E-03 (-0.1138248E-02) number of electron 559.9999858 magnetization augmentation part 35.1237800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 1.0140 free energy = -0.676693882032E+03 energy without entropy= -0.676693882032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.5982935E-04 (-0.2477052E-04) number of electron 559.9999858 magnetization augmentation part 35.1237800 magnetization free energy = -0.676693822203E+03 energy without entropy= -0.676693822203E+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 -35.6111 2 -35.6111 3 -35.2697 4 -35.2697 5 -35.1922 6 -35.1922 7 -35.1922 8 -35.1922 9 -39.3943 10 -40.0045 11 -39.2035 12 -39.2035 13 -39.1356 14 -39.1356 15 -39.1356 16 -39.1356 17 -95.1132 18 -95.1132 19 -95.1132 20 -95.1132 21 -94.9705 22 -94.9705 23 -94.9705 24 -94.9705 25 -93.9528 26 -93.9528 27 -93.6936 28 -93.6936 29 -93.3860 30 -93.3860 31 -93.3860 32 -93.3860 33 -74.5239 34 -74.5239 35 -74.5239 36 -74.5239 37 -74.5645 38 -74.5645 39 -74.5645 40 -74.5645 41 -74.6426 42 -74.6426 43 -74.6426 44 -74.6426 45 -74.7654 46 -74.7654 47 -74.7654 48 -74.7654 49 -74.6852 50 -74.6852 51 -74.6852 52 -74.6852 53 -74.6251 54 -74.6251 55 -74.6251 56 -74.6251 57 -74.6782 58 -74.6782 59 -74.6782 60 -74.6782 61 -74.2811 62 -74.2811 63 -74.2811 64 -74.2811 65 -76.0044 66 -76.0044 67 -75.3113 68 -75.3113 69 -75.3439 70 -75.3439 71 -75.3439 72 -75.3439 73 -75.0181 74 -75.0182 75 -75.0181 76 -75.0182 77 -75.2531 78 -75.2531 79 -75.2531 80 -75.2531 81 -75.1793 82 -75.1793 83 -75.1793 84 -75.1793 85 -75.1886 86 -75.1886 87 -39.1697 88 -39.1697 89 -39.7361 90 -39.7361 91 -38.1972 92 -38.1972 93 -39.4225 94 -39.4225 95 -38.4028 96 -38.4028 97 -38.4028 98 -38.4028 99 -38.9418 100 -38.9417 101 -38.9418 102 -38.9417 103 -38.3130 104 -38.3128 105 -38.3130 106 -38.3128 107 -38.8124 108 -38.8123 109 -38.8124 110 -38.8123 111 -38.8926 112 -38.8927 113 -38.8926 114 -38.8927 115 -38.9115 116 -38.9114 117 -38.9115 118 -38.9114 119 -38.6995 120 -38.6995 121 -38.6995 122 -38.6995 123 -38.4225 124 -38.4225 125 -38.4225 126 -38.4225 127 -38.6510 128 -38.6510 129 -38.8142 130 -38.8142 E-fermi : -0.3686 XC(G=0): -8.4418 alpha+bet : -7.5628 Fermi energy: -0.3686152052 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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17.42201 5.42985 4.46455 -0.031447 -0.027353 0.021164 7.53573 2.78812 4.54975 -0.031447 0.027353 0.021164 11.34236 2.78812 4.87451 0.031447 0.027353 -0.021164 16.93664 2.74272 9.27362 -0.024492 0.008987 0.027720 21.71401 2.74272 -0.01977 0.024492 0.008987 -0.027720 11.82773 5.47524 0.06543 0.024492 -0.008987 -0.027720 7.05036 5.47524 9.35883 -0.024492 -0.008987 0.027720 3.95404 0.00000 2.56489 0.000032 0.000000 0.002966 14.92406 0.00000 6.85937 -0.000032 -0.000000 -0.002966 2.10870 0.00000 5.76264 -0.004051 -0.000000 -0.000627 16.76939 0.00000 3.66162 0.004051 0.000000 0.000627 23.21781 6.44235 1.08961 0.023057 -0.006384 0.016593 15.43284 6.44235 8.16424 -0.023057 -0.006384 -0.016593 5.54656 1.77561 8.24945 -0.023057 0.006384 -0.016593 13.33153 1.77561 1.17481 0.023057 0.006384 0.016593 20.34709 3.78551 8.63256 -0.010455 -0.000107 -0.013519 18.30355 3.78551 0.62129 0.010455 -0.000107 0.013519 8.41728 4.43246 0.70649 0.010455 0.000107 0.013519 10.46082 4.43246 8.71777 -0.010455 0.000107 -0.013519 20.81134 4.38603 3.83883 0.006141 0.008429 0.025193 17.83931 4.38603 5.41502 -0.006141 0.008429 -0.025193 7.95303 3.83194 5.50023 -0.006141 -0.008429 -0.025193 10.92506 3.83194 3.92403 0.006141 -0.008429 0.025193 20.67389 5.15836 6.13923 -0.001794 -0.000992 -0.014020 17.97676 5.15836 3.11462 0.001794 -0.000992 0.014020 8.09048 3.05960 3.19982 0.001794 0.000992 0.014020 10.78761 3.05960 6.22444 -0.001794 0.000992 -0.014020 20.78994 6.78062 4.30497 -0.041326 0.052238 -0.026899 17.86070 6.78062 4.94887 0.041326 0.052238 0.026899 7.97443 1.43734 5.03408 0.041326 -0.052238 0.026899 10.90367 1.43734 4.39018 -0.041326 -0.052238 -0.026899 20.30798 1.39450 9.14658 -0.001350 0.019036 0.005013 18.34267 1.39450 0.10726 0.001350 0.019036 -0.005013 8.45639 6.82347 0.19247 0.001350 -0.019036 -0.005013 10.42170 6.82347 9.23179 -0.001350 -0.019036 0.005013 21.19442 3.05105 1.35232 0.027094 -0.013382 0.002913 17.45622 3.05105 7.90153 -0.027094 -0.013382 -0.002913 7.56995 5.16691 7.98674 -0.027094 0.013382 -0.002913 11.30815 5.16691 1.43752 0.027094 0.013382 0.002913 22.71885 5.48311 4.88125 -0.002317 -0.026498 0.003459 15.93180 5.48311 4.37260 0.002317 -0.026498 -0.003459 6.04552 2.73485 4.45780 0.002317 0.026498 -0.003459 12.83257 2.73485 4.96646 -0.002317 0.026498 0.003459 3.41406 2.70127 0.15266 -0.039172 0.004027 0.000590 15.46403 2.70127 9.27160 0.039172 0.004027 -0.000590 25.35031 5.51670 9.18639 0.039172 -0.004027 -0.000590 13.30034 5.51670 0.06746 -0.039172 -0.004027 0.000590 0.80540 0.00000 2.29334 -0.011780 -0.000000 -0.001552 18.07269 0.00000 7.13092 0.011780 0.000000 0.001552 9.81325 0.00000 6.75747 -0.028436 0.000000 0.022031 9.06484 0.00000 2.66679 0.028436 -0.000000 -0.022031 3.65188 2.84023 6.20070 -0.028366 -0.059243 0.017364 15.22622 2.84023 3.22356 0.028366 -0.059243 -0.017364 25.11249 5.37773 3.13836 0.028366 0.059243 -0.017364 13.53815 5.37773 6.11549 -0.028366 0.059243 0.017364 20.20201 5.90740 1.47461 -0.047716 -0.025084 0.014952 18.44864 5.90740 7.77924 0.047716 -0.025084 -0.014952 8.56236 2.31056 7.86444 0.047716 0.025084 -0.014952 10.31573 2.31056 1.55982 -0.047716 0.025084 0.014952 19.53856 2.22552 6.22511 0.016577 -0.029419 0.021039 19.11208 2.22552 3.02874 -0.016577 -0.029419 -0.021039 9.22581 5.99244 3.11394 -0.016577 0.029419 -0.021039 9.65229 5.99244 6.31032 0.016577 0.029419 0.021039 3.58687 3.03360 3.24752 0.025447 0.004355 0.007851 15.29122 3.03360 6.17674 -0.025447 0.004355 -0.007851 25.17750 5.18436 6.09153 -0.025447 -0.004355 -0.007851 13.47315 5.18436 3.16232 0.025447 -0.004355 0.007851 12.11183 0.00000 7.97143 -0.053656 -0.000000 -0.013146 6.76626 0.00000 1.45283 0.053656 0.000000 0.013146 1.78823 0.00000 2.14872 0.043612 -0.000000 -0.004650 17.08986 0.00000 7.27554 -0.043612 0.000000 0.004650 0.75318 0.00000 3.27298 0.009967 0.000000 0.060656 18.12492 0.00000 6.15127 -0.009967 -0.000000 -0.060656 10.73801 0.00000 7.15812 0.040838 -0.000000 -0.018374 8.14008 0.00000 2.26614 -0.040838 0.000000 0.018374 9.22788 0.00000 7.53525 0.012309 -0.000000 -0.011582 9.65021 0.00000 1.88901 -0.012309 0.000000 0.011582 4.28455 2.49922 6.90532 0.003752 -0.001912 0.004411 14.59354 2.49922 2.51894 -0.003752 -0.001912 -0.004411 24.47982 5.71874 2.43374 -0.003752 0.001912 -0.004411 14.17083 5.71874 6.82011 0.003752 0.001912 0.004411 3.09162 2.06719 5.95147 0.000794 0.018485 0.003508 15.78648 2.06719 3.47278 -0.000794 0.018485 -0.003508 25.67275 6.15077 3.38758 -0.000794 -0.018485 -0.003508 12.97789 6.15077 5.86627 0.000794 -0.018485 0.003508 21.15756 5.94135 1.21295 0.077217 0.011085 -0.045141 17.49309 5.94135 8.04090 -0.077217 0.011085 0.045141 7.60681 2.27661 8.12611 -0.077217 -0.011085 0.045141 11.27128 2.27661 1.29815 0.077217 -0.011085 -0.045141 20.16393 6.43068 2.30328 0.021215 0.030047 0.042976 18.48671 6.43068 6.95057 -0.021215 0.030047 -0.042976 8.60044 1.78728 7.03578 -0.021215 -0.030047 -0.042976 10.27766 1.78728 2.38848 0.021215 -0.030047 0.042976 20.36988 1.80678 5.91856 0.018580 -0.003538 -0.022404 18.28077 1.80678 3.33529 -0.018580 -0.003538 0.022404 8.39449 6.41118 3.42049 -0.018580 0.003538 0.022404 10.48360 6.41118 6.00377 0.018580 0.003538 -0.022404 19.11261 1.56331 6.81114 -0.022197 0.004466 -0.001028 19.53803 1.56331 2.44271 0.022197 0.004466 0.001028 9.65176 6.65465 2.52791 0.022197 -0.004466 0.001028 9.22634 6.65465 6.89635 -0.022197 -0.004466 -0.001028 3.72494 2.06090 3.14760 0.018264 -0.047805 0.000862 15.15316 2.06090 6.27666 -0.018264 -0.047805 -0.000862 25.03943 6.15707 6.19145 -0.018264 0.047805 -0.000862 13.61121 6.15707 3.06240 0.018264 0.047805 0.000862 22.52341 3.21285 2.57811 -0.033055 0.040175 -0.009235 16.12724 3.21285 6.67574 0.033055 0.040175 0.009235 6.24096 5.00511 6.76094 0.033055 -0.040175 0.009235 12.63713 5.00511 2.66332 -0.033055 -0.040175 -0.009235 13.04794 0.00000 7.64528 0.053908 -0.000000 -0.029723 5.83015 0.00000 1.77898 -0.053908 0.000000 0.029723 12.12942 0.00000 8.95249 -0.017497 0.000000 0.050100 6.74867 0.00000 0.47177 0.017497 -0.000000 -0.050100 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6938222030 eV energy without entropy= -676.6938222030 energy(sigma->0) = -676.69382220 d Force = 0.2088220E-02[ 0.166E-02, 0.252E-02] d Energy = 0.2266615E-02-0.178E-03 d Force = 0.7544471E+00[ 0.759E+00, 0.750E+00] d Ewald = 0.1177871E+01-0.423E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002267 1 .order -0.002202 -0.002593 -0.001811 (g-gl).g = 0.176E-01 g.g = 0.168E-01 gl.gl = 0.130E-01 g(Force) = 0.157E-01 g(Stress)= 0.101E-02 ortho =-0.107E-02 gamma = 1.35127 trial = 0.16932 opt step = 0.56138 (harmonic = 0.56138) maximal distance =0.02160071 next E = -676.695855 (d E = -0.00430) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2417726E-02 (-0.2716485E+00) number of electron 559.9999864 magnetization augmentation part 35.1167979 magnetization free energy = -0.676691464307E+03 energy without entropy= -0.676691464307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4907406E-02 (-0.5841134E-02) number of electron 559.9999864 magnetization augmentation part 35.1161963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 1.0295 free energy = -0.676696371713E+03 energy without entropy= -0.676696371713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3364749E-03 (-0.1391986E-03) number of electron 559.9999864 magnetization augmentation part 35.1163619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 1.0307 1.9037 free energy = -0.676696035238E+03 energy without entropy= -0.676696035238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1625552E-04 (-0.7482215E-04) number of electron 559.9999864 magnetization augmentation part 35.1163619 magnetization free energy = -0.676696018983E+03 energy without entropy= -0.676696018983E+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 -35.6167 2 -35.6167 3 -35.2802 4 -35.2802 5 -35.1947 6 -35.1947 7 -35.1947 8 -35.1947 9 -39.3813 10 -40.0248 11 -39.2050 12 -39.2050 13 -39.1301 14 -39.1301 15 -39.1301 16 -39.1301 17 -95.1136 18 -95.1136 19 -95.1136 20 -95.1136 21 -94.9702 22 -94.9702 23 -94.9702 24 -94.9702 25 -93.9568 26 -93.9568 27 -93.6961 28 -93.6961 29 -93.3942 30 -93.3942 31 -93.3942 32 -93.3942 33 -74.5231 34 -74.5230 35 -74.5231 36 -74.5230 37 -74.5575 38 -74.5575 39 -74.5575 40 -74.5575 41 -74.6392 42 -74.6392 43 -74.6392 44 -74.6392 45 -74.7618 46 -74.7617 47 -74.7618 48 -74.7617 49 -74.6974 50 -74.6974 51 -74.6974 52 -74.6974 53 -74.6113 54 -74.6113 55 -74.6113 56 -74.6113 57 -74.6847 58 -74.6847 59 -74.6847 60 -74.6847 61 -74.2890 62 -74.2890 63 -74.2890 64 -74.2890 65 -76.0097 66 -76.0097 67 -75.2913 68 -75.2913 69 -75.3418 70 -75.3418 71 -75.3418 72 -75.3418 73 -75.0171 74 -75.0171 75 -75.0171 76 -75.0171 77 -75.2444 78 -75.2444 79 -75.2444 80 -75.2444 81 -75.1750 82 -75.1750 83 -75.1750 84 -75.1750 85 -75.1837 86 -75.1837 87 -39.1609 88 -39.1609 89 -39.7244 90 -39.7244 91 -38.2009 92 -38.2009 93 -39.4069 94 -39.4069 95 -38.3749 96 -38.3749 97 -38.3749 98 -38.3749 99 -38.9459 100 -38.9459 101 -38.9459 102 -38.9459 103 -38.2978 104 -38.2976 105 -38.2978 106 -38.2976 107 -38.7932 108 -38.7931 109 -38.7932 110 -38.7931 111 -38.8895 112 -38.8896 113 -38.8895 114 -38.8896 115 -38.8904 116 -38.8904 117 -38.8904 118 -38.8904 119 -38.6916 120 -38.6916 121 -38.6916 122 -38.6916 123 -38.4154 124 -38.4154 125 -38.4154 126 -38.4154 127 -38.6478 128 -38.6478 129 -38.8081 130 -38.8081 E-fermi : -0.3718 XC(G=0): -8.4419 alpha+bet : -7.5625 Fermi energy: -0.3717531010 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3324 2.00000 2 -28.3324 2.00000 3 -28.0115 2.00000 4 -28.0115 2.00000 5 -27.9218 2.00000 6 -27.9217 2.00000 7 -27.9148 2.00000 8 -27.9147 2.00000 9 -23.5111 2.00000 10 -23.5028 2.00000 11 -23.4498 2.00000 12 -23.4474 2.00000 13 -23.3533 2.00000 14 -23.3455 2.00000 15 -23.2975 2.00000 16 -23.2912 2.00000 17 -20.7007 2.00000 18 -20.6934 2.00000 19 -20.2030 2.00000 20 -20.1864 2.00000 21 -20.0041 2.00000 22 -20.0012 2.00000 23 -19.9674 2.00000 24 -19.9400 2.00000 25 -19.9207 2.00000 26 -19.9151 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2.00000 127 -7.1590 2.00000 128 -7.1093 2.00000 129 -6.9733 2.00000 130 -6.9461 2.00000 131 -6.8052 2.00000 132 -6.7937 2.00000 133 -6.7845 2.00000 134 -6.7550 2.00000 135 -6.7482 2.00000 136 -6.6714 2.00000 137 -6.6151 2.00000 138 -6.5438 2.00000 139 -6.5179 2.00000 140 -6.4625 2.00000 141 -6.4616 2.00000 142 -6.4261 2.00000 143 -6.3385 2.00000 144 -6.3327 2.00000 145 -6.1956 2.00000 146 -6.1677 2.00000 147 -6.0121 2.00000 148 -5.9587 2.00000 149 -5.6269 2.00000 150 -5.6101 2.00000 151 -5.5868 2.00000 152 -5.5448 2.00000 153 -5.5084 2.00000 154 -5.4897 2.00000 155 -5.1693 2.00000 156 -5.1032 2.00000 157 -5.0879 2.00000 158 -4.9001 2.00000 159 -4.8883 2.00000 160 -4.8410 2.00000 161 -4.8145 2.00000 162 -4.6740 2.00000 163 -4.6557 2.00000 164 -4.5766 2.00000 165 -4.5411 2.00000 166 -4.5135 2.00000 167 -4.3618 2.00000 168 -4.3574 2.00000 169 -4.0027 2.00000 170 -3.9234 2.00000 171 -3.7938 2.00000 172 -3.7729 2.00000 173 -3.6892 2.00000 174 -3.6766 2.00000 175 -3.6659 2.00000 176 -3.6571 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13.30591 5.51507 0.06926 0.004374 0.005737 -0.005343 0.80600 0.00000 2.29711 0.045407 0.000000 0.028113 18.08188 0.00000 7.12653 -0.045407 -0.000000 -0.028113 9.82239 0.00000 6.75388 -0.070740 -0.000000 -0.001537 9.06549 0.00000 2.66976 0.070740 0.000000 0.001537 3.65353 2.83822 6.19668 0.051811 -0.071444 0.103032 15.23435 2.83822 3.22696 -0.051811 -0.071444 -0.103032 25.12542 5.37774 3.14243 -0.051811 0.071444 -0.103032 13.54460 5.37774 6.11214 0.051811 0.071444 0.103032 20.21362 5.90653 1.47813 0.023124 0.004267 0.018270 18.45640 5.90653 7.77644 -0.023124 0.004267 -0.018270 8.56533 2.30943 7.86098 -0.023124 -0.004267 -0.018270 10.32255 2.30943 1.56266 0.023124 -0.004267 0.018270 19.54743 2.22631 6.22389 0.001636 -0.083064 0.057902 19.12259 2.22631 3.03068 -0.001636 -0.083064 -0.057902 9.23152 5.98965 3.11522 -0.001636 0.083064 -0.057902 9.65636 5.98965 6.30842 0.001636 0.083064 0.057902 3.58981 3.03453 3.24525 0.026724 -0.033978 0.003063 15.29807 3.03453 6.17839 -0.026724 -0.033978 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-0.020242 -0.023295 -0.009656 25.05120 6.15463 6.19547 -0.020242 0.023295 -0.009656 13.61882 6.15463 3.05909 0.020242 0.023295 0.009656 22.53492 3.21227 2.57812 -0.037181 0.050500 -0.008652 16.13511 3.21227 6.67645 0.037181 0.050500 0.008652 6.24404 5.00369 6.76099 0.037181 -0.050500 0.008652 12.64384 5.00369 2.66265 -0.037181 -0.050500 -0.008652 13.05619 0.00000 7.64801 0.040262 -0.000000 -0.033277 5.83169 0.00000 1.77563 -0.040262 0.000000 0.033277 12.13706 0.00000 8.95341 -0.024444 0.000000 0.044139 6.75082 0.00000 0.47023 0.024444 -0.000000 -0.044139 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6960189828 eV energy without entropy= -676.6960189828 energy(sigma->0) = -676.69601898 d Force = 0.1420226E-02[-0.100E-02, 0.384E-02] d Energy = 0.2196780E-02-0.777E-03 d Force = 0.1782319E+01[ 0.181E+01, 0.176E+01] d Ewald = 0.2765981E+01-0.984E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2050553E-02 (-0.9897942E-01) number of electron 559.9999866 magnetization augmentation part 35.1142303 magnetization free energy = -0.676698085791E+03 energy without entropy= -0.676698085791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1798003E-02 (-0.2210764E-02) number of electron 559.9999865 magnetization augmentation part 35.1130550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 1.0618 free energy = -0.676699883795E+03 energy without entropy= -0.676699883795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1540180E-03 (-0.6342953E-04) number of electron 559.9999865 magnetization augmentation part 35.1141267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0354 1.8187 free energy = -0.676699729777E+03 energy without entropy= -0.676699729777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1117682E-04 (-0.2485858E-04) number of electron 559.9999865 magnetization augmentation part 35.1141267 magnetization free energy = -0.676699718600E+03 energy without entropy= -0.676699718600E+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 -35.6187 2 -35.6187 3 -35.2840 4 -35.2840 5 -35.1964 6 -35.1964 7 -35.1964 8 -35.1964 9 -39.3671 10 -40.0264 11 -39.2059 12 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-0.9411 2.00000 272 -0.9407 2.00000 273 -0.9113 2.00000 274 -0.8843 2.00000 275 -0.8300 2.00000 276 -0.7901 2.00000 277 -0.7885 2.00000 278 -0.7821 2.00000 279 -0.6530 2.00000 280 -0.6396 2.00000 281 4.2217 0.00000 282 5.2473 0.00000 283 5.4771 0.00000 284 5.9314 0.00000 285 6.0626 0.00000 286 6.1117 0.00000 287 6.1575 0.00000 288 6.2710 0.00000 289 6.3484 0.00000 290 6.3633 0.00000 291 6.6973 0.00000 292 6.7011 0.00000 293 6.7351 0.00000 294 6.8551 0.00000 295 6.9331 0.00000 296 6.9703 0.00000 297 7.0738 0.00000 298 7.1171 0.00000 299 7.1916 0.00000 300 7.3012 0.00000 301 7.3440 0.00000 302 7.3601 0.00000 303 7.3973 0.00000 304 7.4492 0.00000 305 7.4670 0.00000 306 7.5018 0.00000 307 7.5467 0.00000 308 7.5472 0.00000 309 7.6136 0.00000 310 7.6482 0.00000 311 7.6866 0.00000 312 7.7456 0.00000 313 7.7598 0.00000 314 7.7646 0.00000 315 7.8522 0.00000 316 7.8579 0.00000 317 7.8950 0.00000 318 7.9056 0.00000 319 7.9124 0.00000 320 7.9248 0.00000 321 7.9263 0.00000 322 7.9750 0.00000 323 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6.15224 3.39388 0.030572 0.010271 0.006441 12.99288 6.15224 5.85699 -0.030572 0.010271 -0.006441 21.17654 5.93451 1.20412 -0.027446 0.001342 -0.020266 17.50636 5.93451 8.04676 0.027446 0.001342 0.020266 7.61188 2.28038 8.13175 0.027446 -0.001342 0.020266 11.28206 2.28038 1.28912 -0.027446 -0.001342 -0.020266 20.20520 6.42241 2.31414 0.013432 0.001704 0.006020 18.47769 6.42241 6.93674 -0.013432 0.001704 -0.006020 8.58321 1.79249 7.02173 -0.013432 -0.001704 -0.006020 10.31072 1.79249 2.39914 0.013432 -0.001704 0.006020 20.38481 1.80678 5.91591 0.016403 0.003321 -0.024419 18.29809 1.80678 3.33496 -0.016403 0.003321 0.024419 8.40361 6.40811 3.41996 -0.016403 -0.003321 0.024419 10.49032 6.40811 6.00091 0.016403 -0.003321 -0.024419 19.12180 1.55871 6.79883 -0.021343 0.023792 -0.006754 19.56110 1.55871 2.45204 0.021343 0.023792 0.006754 9.66662 6.65618 2.53704 0.021343 -0.023792 0.006754 9.22731 6.65618 6.88383 -0.021343 -0.023792 -0.006754 3.72961 2.06135 3.14075 0.018847 -0.012479 0.011903 15.16432 2.06135 6.28012 -0.018847 -0.012479 -0.011903 25.05880 6.15354 6.19512 -0.018847 0.012479 -0.011903 13.62410 6.15354 3.05575 0.018847 0.012479 0.011903 22.54236 3.21258 2.57582 -0.005866 0.044229 0.009114 16.14054 3.21258 6.67506 0.005866 0.044229 -0.009114 6.24606 5.00232 6.76005 0.005866 -0.044229 -0.009114 12.64787 5.00232 2.66082 -0.005866 -0.044229 0.009114 13.06166 0.00000 7.64754 -0.001693 -0.000000 -0.022605 5.83227 0.00000 1.77333 0.001693 0.000000 0.022605 12.14122 0.00000 8.95274 -0.027925 0.000000 0.020832 6.75272 0.00000 0.46813 0.027925 -0.000000 -0.020832 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6997186000 eV energy without entropy= -676.6997186000 energy(sigma->0) = -676.69971860 d Force = 0.3109146E-02[ 0.249E-02, 0.372E-02] d Energy = 0.3699617E-02-0.590E-03 d Force = 0.4630296E+00[ 0.472E+00, 0.455E+00] d Ewald = 0.1196347E+01-0.733E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003700 1 .order -0.003396 -0.004134 -0.002658 (g-gl).g = 0.162E-01 g.g = 0.186E-01 gl.gl = 0.168E-01 g(Force) = 0.175E-01 g(Stress)= 0.106E-02 ortho =-0.195E-02 gamma = 0.96652 trial = 0.24773 opt step = 0.69395 (harmonic = 0.69395) maximal distance =0.02630050 next E = -676.701809 (d E = -0.00579) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2927254E-02 (-0.3195339E+00) number of electron 559.9999870 magnetization augmentation part 35.1104752 magnetization free energy = -0.676696802522E+03 energy without entropy= -0.676696802522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5777232E-02 (-0.7085170E-02) number of electron 559.9999870 magnetization augmentation part 35.1083664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.0572 free energy = -0.676702579755E+03 energy without entropy= -0.676702579755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5367697E-03 (-0.2033788E-03) number of electron 559.9999870 magnetization augmentation part 35.1101746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 1.0417 1.7952 free energy = -0.676702042985E+03 energy without entropy= -0.676702042985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5390270E-04 (-0.7687494E-04) number of electron 559.9999870 magnetization augmentation part 35.1101746 magnetization free energy = -0.676701989082E+03 energy without entropy= -0.676701989082E+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 -35.6201 2 -35.6201 3 -35.2864 4 -35.2864 5 -35.1981 6 -35.1981 7 -35.1981 8 -35.1981 9 -39.3446 10 -40.0244 11 -39.2075 12 -39.2076 13 -39.1417 14 -39.1417 15 -39.1417 16 -39.1417 17 -95.1143 18 -95.1143 19 -95.1143 20 -95.1143 21 -94.9715 22 -94.9715 23 -94.9715 24 -94.9715 25 -93.9620 26 -93.9620 27 -93.7028 28 -93.7028 29 -93.3953 30 -93.3953 31 -93.3953 32 -93.3953 33 -74.5382 34 -74.5382 35 -74.5382 36 -74.5382 37 -74.5781 38 -74.5781 39 -74.5781 40 -74.5781 41 -74.6435 42 -74.6435 43 -74.6435 44 -74.6435 45 -74.7454 46 -74.7454 47 -74.7454 48 -74.7454 49 -74.6800 50 -74.6801 51 -74.6800 52 -74.6801 53 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alpha+bet : -7.5621 Fermi energy: -0.3712163581 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3359 2.00000 2 -28.3358 2.00000 3 -28.0173 2.00000 4 -28.0173 2.00000 5 -27.9251 2.00000 6 -27.9251 2.00000 7 -27.9181 2.00000 8 -27.9181 2.00000 9 -23.5095 2.00000 10 -23.5014 2.00000 11 -23.4488 2.00000 12 -23.4465 2.00000 13 -23.3611 2.00000 14 -23.3535 2.00000 15 -23.3060 2.00000 16 -23.2998 2.00000 17 -20.6871 2.00000 18 -20.6797 2.00000 19 -20.1621 2.00000 20 -20.1452 2.00000 21 -20.0108 2.00000 22 -20.0081 2.00000 23 -19.9718 2.00000 24 -19.9436 2.00000 25 -19.9357 2.00000 26 -19.9301 2.00000 27 -19.8964 2.00000 28 -19.8770 2.00000 29 -19.8144 2.00000 30 -19.8096 2.00000 31 -19.7748 2.00000 32 -19.7711 2.00000 33 -19.7526 2.00000 34 -19.7472 2.00000 35 -19.7366 2.00000 36 -19.7293 2.00000 37 -19.5438 2.00000 38 -19.5310 2.00000 39 -19.3447 2.00000 40 -19.3263 2.00000 41 -19.3119 2.00000 42 -19.3048 2.00000 43 -19.2841 2.00000 44 -19.2719 2.00000 45 -19.2649 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6.9676 0.00000 297 7.0711 0.00000 298 7.1160 0.00000 299 7.1911 0.00000 300 7.3019 0.00000 301 7.3450 0.00000 302 7.3573 0.00000 303 7.3966 0.00000 304 7.4451 0.00000 305 7.4669 0.00000 306 7.4989 0.00000 307 7.5426 0.00000 308 7.5436 0.00000 309 7.6081 0.00000 310 7.6508 0.00000 311 7.6859 0.00000 312 7.7445 0.00000 313 7.7600 0.00000 314 7.7662 0.00000 315 7.8542 0.00000 316 7.8583 0.00000 317 7.8955 0.00000 318 7.9073 0.00000 319 7.9129 0.00000 320 7.9214 0.00000 321 7.9274 0.00000 322 7.9744 0.00000 323 8.0441 0.00000 324 8.0918 0.00000 325 8.0936 0.00000 326 8.1256 0.00000 327 8.1614 0.00000 328 8.1670 0.00000 329 8.2074 0.00000 330 8.3182 0.00000 331 8.3564 0.00000 332 8.3712 0.00000 333 8.3864 0.00000 334 8.4087 0.00000 335 8.4548 0.00000 336 8.4846 0.00000 337 8.5027 0.00000 338 8.5270 0.00000 339 8.5454 0.00000 340 8.5705 0.00000 341 8.5848 0.00000 342 8.6158 0.00000 343 8.6199 0.00000 344 8.6515 0.00000 345 8.7183 0.00000 346 8.7573 0.00000 347 8.7593 0.00000 348 8.7660 0.00000 349 8.7911 0.00000 350 8.8789 0.00000 351 8.8814 0.00000 352 8.8827 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3359 2.00000 2 -28.3358 2.00000 3 -28.0173 2.00000 4 -28.0173 2.00000 5 -27.9251 2.00000 6 -27.9251 2.00000 7 -27.9181 2.00000 8 -27.9181 2.00000 9 -23.5086 2.00000 10 -23.5022 2.00000 11 -23.4496 2.00000 12 -23.4457 2.00000 13 -23.3616 2.00000 14 -23.3530 2.00000 15 -23.3055 2.00000 16 -23.3003 2.00000 17 -20.6871 2.00000 18 -20.6797 2.00000 19 -20.1619 2.00000 20 -20.1451 2.00000 21 -20.0098 2.00000 22 -20.0095 2.00000 23 -19.9699 2.00000 24 -19.9458 2.00000 25 -19.9328 2.00000 26 -19.9320 2.00000 27 -19.8950 2.00000 28 -19.8780 2.00000 29 -19.8145 2.00000 30 -19.8127 2.00000 31 -19.7736 2.00000 32 -19.7711 2.00000 33 -19.7510 2.00000 34 -19.7466 2.00000 35 -19.7352 2.00000 36 -19.7301 2.00000 37 -19.5434 2.00000 38 -19.5318 2.00000 39 -19.3417 2.00000 40 -19.3322 2.00000 41 -19.3079 2.00000 42 -19.3073 2.00000 43 -19.2797 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0.266E-14 0.215E-13 0.888E-14 -.420E-11 0.799E-11 0.325E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32006 0.00000 3.92516 -0.014294 0.000000 0.007240 5.58477 0.00000 5.49072 0.014294 -0.000000 -0.007240 2.92236 0.00000 8.84631 0.014900 0.000000 0.007272 15.98247 0.00000 0.56957 -0.014900 -0.000000 -0.007272 22.85334 5.02136 7.93568 0.011023 0.010299 -0.005444 15.85274 5.02136 1.30854 -0.011023 0.010299 0.005444 5.95212 3.19161 1.39437 -0.011023 -0.010299 0.005444 12.95271 3.19161 8.02151 0.011023 -0.010299 -0.005444 9.45242 0.00000 4.70794 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.50210 4.10648 4.75085 -0.000000 0.000000 -0.000000 14.40273 4.10648 4.66503 -0.000000 0.000000 -0.000000 19.57322 4.07473 2.21210 0.008994 -0.002968 0.016208 19.13287 4.07473 7.03212 -0.008994 -0.002968 -0.016208 9.23224 4.13824 7.11795 -0.008994 0.002968 -0.016208 9.67259 4.13824 2.29793 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12.14871 0.00000 8.95153 -0.034214 -0.000000 -0.020769 6.75612 0.00000 0.46435 0.034214 0.000000 0.020769 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7019890823 eV energy without entropy= -676.7019890823 energy(sigma->0) = -676.70198908 d Force = 0.1873094E-02[-0.746E-03, 0.449E-02] d Energy = 0.2270482E-02-0.397E-03 d Force = 0.8755723E+00[ 0.902E+00, 0.849E+00] d Ewald = 0.2194842E+01-0.132E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1582316E-02 (-0.8373331E-01) number of electron 559.9999871 magnetization augmentation part 35.1108465 magnetization free energy = -0.676703625301E+03 energy without entropy= -0.676703625301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1524096E-02 (-0.1804645E-02) number of electron 559.9999871 magnetization augmentation part 35.1108428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 0.9998 free energy = -0.676705149397E+03 energy without entropy= -0.676705149397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9866118E-04 (-0.3348386E-04) number of electron 559.9999871 magnetization augmentation part 35.1108428 magnetization free energy = -0.676705050735E+03 energy without entropy= -0.676705050735E+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 -35.6214 2 -35.6214 3 -35.2866 4 -35.2866 5 -35.1982 6 -35.1982 7 -35.1982 8 -35.1982 9 -39.3404 10 -40.0255 11 -39.2089 12 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VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1557.87 direct lattice vectors reciprocal lattice vectors 19.805975557 0.000000000 -0.173383641 0.050531228 -0.060885939 0.004730948 9.902987779 8.212076681 -0.086691816 -0.000000000 0.121771878 -0.000000000 -0.897484704 0.000000000 9.586029494 0.000913964 -0.000000000 0.104404046 length of vectors 19.806734452 12.865258872 9.627950990 0.079264648 0.121771878 0.104408047 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 -.293E-04 0.622E+02 0.141E+03 -.806E-05 -.624E+02 0.118E+01 0.123E-12 0.183E+00 -.582E-02 0.205E-05 -.649E-02 0.142E+03 0.293E-04 -.622E+02 -.141E+03 0.806E-05 0.624E+02 -.118E+01 -.123E-12 -.183E+00 0.582E-02 -.205E-05 0.649E-02 -.147E+03 -.335E-05 0.820E+02 0.146E+03 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0.014896 15.17421 2.06145 6.27955 -0.013317 0.005044 -0.014896 25.07720 6.15063 6.19286 -0.013317 -0.005044 -0.014896 13.63727 6.15063 3.04640 0.013317 -0.005044 0.014896 22.56103 3.21358 2.56893 0.048243 0.029257 0.038629 16.15344 3.21358 6.67033 -0.048243 0.029257 -0.038629 6.25045 4.99850 6.75702 -0.048243 -0.029257 -0.038629 12.65804 4.99850 2.65562 0.048243 -0.029257 0.038629 13.07458 0.00000 7.64562 -0.072284 -0.000000 -0.003566 5.83391 0.00000 1.76702 0.072284 0.000000 0.003566 12.15093 0.00000 8.95024 -0.031562 -0.000000 -0.025698 6.75756 0.00000 0.46241 0.031562 0.000000 0.025698 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7050507355 eV energy without entropy= -676.7050507355 energy(sigma->0) = -676.70505074 d Force = 0.2912702E-02[ 0.270E-02, 0.313E-02] d Energy = 0.3061653E-02-0.149E-03 d Force = 0.5101674E-02[ 0.101E-01, 0.792E-04] d Ewald = 0.8361349E+00-0.831E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003062 1 .order -0.002902 -0.003084 -0.002720 (g-gl).g = 0.299E-01 g.g = 0.284E-01 gl.gl = 0.186E-01 g(Force) = 0.273E-01 g(Stress)= 0.116E-02 ortho =-0.260E-02 gamma = 1.60956 trial = 0.12713 opt step = 0.50853 (harmonic = 1.07589) maximal distance =0.03125814 next E = -676.715039 (d E = -0.01305) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6877596E-02 (-0.7481373E+00) number of electron 559.9999884 magnetization augmentation part 35.1135813 magnetization free energy = -0.676698271801E+03 energy without entropy= -0.676698271801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1317246E-01 (-0.1570156E-01) number of electron 559.9999884 magnetization augmentation part 35.1141202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.676711444260E+03 energy without entropy= -0.676711444260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9378352E-03 (-0.2882250E-03) number of electron 559.9999884 magnetization augmentation part 35.1170865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 1.0187 2.0740 free energy = -0.676710506425E+03 energy without entropy= -0.676710506425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6400420E-04 (-0.2436540E-03) number of electron 559.9999884 magnetization augmentation part 35.1184188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.2803 0.9753 0.9753 free energy = -0.676710442420E+03 energy without entropy= -0.676710442420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6246228E-05 (-0.3601019E-04) number of electron 559.9999884 magnetization augmentation part 35.1184188 magnetization free energy = -0.676710448667E+03 energy without entropy= -0.676710448667E+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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0.030275 -0.032571 9.22422 6.65818 6.85318 -0.030458 0.030275 0.032571 3.73823 2.06162 3.12569 0.004072 0.000654 0.009796 15.18124 2.06162 6.27725 -0.004072 0.000654 -0.009796 25.09131 6.14780 6.18797 -0.004072 -0.000654 -0.009796 13.64830 6.14780 3.03641 0.004072 -0.000654 0.009796 22.57686 3.21493 2.56067 0.041879 0.020643 0.032072 16.16275 3.21493 6.66371 -0.041879 0.020643 -0.032072 6.25268 4.99449 6.75299 -0.041879 -0.020643 -0.032072 12.66679 4.99449 2.64996 0.041879 -0.020643 0.032072 13.08379 0.00000 7.64240 -0.062046 -0.000000 0.000328 5.83568 0.00000 1.76054 0.062046 0.000000 -0.000328 12.15761 0.00000 8.94635 -0.023171 -0.000000 -0.041345 6.76186 0.00000 0.45659 0.023171 0.000000 0.041345 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7104486667 eV energy without entropy= -676.7104486667 energy(sigma->0) = -676.71044867 d Force = 0.5660500E-02[ 0.322E-02, 0.810E-02] d Energy = 0.5397931E-02 0.263E-03 d Force = 0.7200732E-01[ 0.117E+00, 0.270E-01] d Ewald = 0.2565449E+01-0.249E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2175069E-02 (-0.1587486E+00) number of electron 559.9999894 magnetization augmentation part 35.1173549 magnetization free energy = -0.676708267351E+03 energy without entropy= -0.676708267351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2960313E-02 (-0.3448389E-02) number of electron 559.9999894 magnetization augmentation part 35.1174202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 0.9800 free energy = -0.676711227664E+03 energy without entropy= -0.676711227664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1936692E-03 (-0.5941712E-04) number of electron 559.9999894 magnetization augmentation part 35.1190105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 1.0087 2.0892 free energy = -0.676711033995E+03 energy without entropy= -0.676711033995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7905619E-05 (-0.5374679E-04) number of electron 559.9999894 magnetization augmentation part 35.1190105 magnetization free energy = -0.676711026089E+03 energy without entropy= -0.676711026089E+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 -35.6354 2 -35.6354 3 -35.2894 4 -35.2894 5 -35.1974 6 -35.1974 7 -35.1974 8 -35.1974 9 -39.3433 10 -40.0420 11 -39.2167 12 -39.2167 13 -39.1502 14 -39.1502 15 -39.1502 16 -39.1502 17 -95.1202 18 -95.1202 19 -95.1202 20 -95.1202 21 -94.9726 22 -94.9726 23 -94.9726 24 -94.9726 25 -93.9540 26 -93.9540 27 -93.7059 28 -93.7059 29 -93.3844 30 -93.3844 31 -93.3844 32 -93.3844 33 -74.5455 34 -74.5455 35 -74.5455 36 -74.5455 37 -74.5548 38 -74.5548 39 -74.5548 40 -74.5548 41 -74.6503 42 -74.6503 43 -74.6503 44 -74.6503 45 -74.7907 46 -74.7906 47 -74.7907 48 -74.7906 49 -74.6773 50 -74.6773 51 -74.6773 52 -74.6773 53 -74.6307 54 -74.6306 55 -74.6307 56 -74.6306 57 -74.6887 58 -74.6887 59 -74.6887 60 -74.6887 61 -74.2803 62 -74.2803 63 -74.2803 64 -74.2803 65 -75.9977 66 -75.9977 67 -75.2050 68 -75.2050 69 -75.3409 70 -75.3410 71 -75.3409 72 -75.3410 73 -75.0123 74 -75.0124 75 -75.0123 76 -75.0124 77 -75.2286 78 -75.2286 79 -75.2286 80 -75.2286 81 -75.1611 82 -75.1611 83 -75.1611 84 -75.1611 85 -75.1657 86 -75.1657 87 -39.1600 88 -39.1600 89 -39.6942 90 -39.6942 91 -38.1257 92 -38.1257 93 -39.3078 94 -39.3078 95 -38.4446 96 -38.4446 97 -38.4446 98 -38.4446 99 -38.9462 100 -38.9462 101 -38.9462 102 -38.9462 103 -38.2992 104 -38.2991 105 -38.2992 106 -38.2991 107 -38.7310 108 -38.7309 109 -38.7310 110 -38.7309 111 -38.8865 112 -38.8864 113 -38.8865 114 -38.8864 115 -38.8915 116 -38.8916 117 -38.8915 118 -38.8916 119 -38.6760 120 -38.6759 121 -38.6760 122 -38.6759 123 -38.3790 124 -38.3790 125 -38.3790 126 -38.3790 127 -38.6114 128 -38.6114 129 -38.7658 130 -38.7658 E-fermi : -0.3737 XC(G=0): -8.4425 alpha+bet : -7.5636 Fermi energy: -0.3737157913 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3510 2.00000 2 -28.3510 2.00000 3 -28.0197 2.00000 4 -28.0196 2.00000 5 -27.9243 2.00000 6 -27.9243 2.00000 7 -27.9173 2.00000 8 -27.9173 2.00000 9 -23.5209 2.00000 10 -23.5127 2.00000 11 -23.4610 2.00000 12 -23.4587 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-0.031426 9.70150 6.65868 2.55227 0.024584 0.031697 -0.031426 9.22302 6.65868 6.84621 -0.024584 0.031697 0.031426 3.74004 2.06170 3.12229 -0.000424 -0.000729 0.007910 15.18447 2.06170 6.27620 0.000424 -0.000729 -0.007910 25.09780 6.14649 6.18573 0.000424 0.000729 -0.007910 13.65337 6.14649 3.03181 -0.000424 0.000729 0.007910 22.58414 3.21555 2.55688 0.039585 0.016275 0.029972 16.16703 3.21555 6.66066 -0.039585 0.016275 -0.029972 6.25370 4.99264 6.75113 -0.039585 -0.016275 -0.029972 12.67081 4.99264 2.64735 0.039585 -0.016275 0.029972 13.08802 0.00000 7.64092 -0.056887 -0.000000 0.001592 5.83649 0.00000 1.75756 0.056887 0.000000 -0.001592 12.16067 0.00000 8.94456 -0.019495 -0.000000 -0.049123 6.76384 0.00000 0.45392 0.019495 0.000000 0.049123 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7110260891 eV energy without entropy= -676.7110260891 energy(sigma->0) = -676.71102609 d Force = 0.6322571E-03[-0.217E-03, 0.148E-02] d Energy = 0.5774224E-03 0.548E-04 d Force = 0.6443774E-01[ 0.739E-01, 0.550E-01] d Ewald = 0.1209508E+01-0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1090254E-02 (-0.2569186E+00) number of electron 559.9999914 magnetization augmentation part 35.1190297 magnetization free energy = -0.676712124248E+03 energy without entropy= -0.676712124248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4821907E-02 (-0.5636358E-02) number of electron 559.9999914 magnetization augmentation part 35.1185548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 1.0239 free energy = -0.676716946156E+03 energy without entropy= -0.676716946156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3484132E-03 (-0.9826701E-04) number of electron 559.9999914 magnetization augmentation part 35.1196594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 1.0371 2.0208 free energy = -0.676716597742E+03 energy without entropy= -0.676716597742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1260595E-04 (-0.8223235E-04) number of electron 559.9999914 magnetization augmentation part 35.1196594 magnetization free energy = -0.676716585136E+03 energy without entropy= -0.676716585136E+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 -35.6390 2 -35.6390 3 -35.2943 4 -35.2943 5 -35.1982 6 -35.1982 7 -35.1982 8 -35.1982 9 -39.3393 10 -40.0560 11 -39.2189 12 -39.2190 13 -39.1478 14 -39.1478 15 -39.1478 16 -39.1478 17 -95.1206 18 -95.1206 19 -95.1206 20 -95.1206 21 -94.9747 22 -94.9747 23 -94.9747 24 -94.9747 25 -93.9521 26 -93.9521 27 -93.7077 28 -93.7077 29 -93.3880 30 -93.3880 31 -93.3880 32 -93.3880 33 -74.5421 34 -74.5421 35 -74.5421 36 -74.5421 37 -74.5538 38 -74.5539 39 -74.5538 40 -74.5539 41 -74.6458 42 -74.6459 43 -74.6458 44 -74.6459 45 -74.7929 46 -74.7929 47 -74.7929 48 -74.7929 49 -74.6884 50 -74.6884 51 -74.6884 52 -74.6884 53 -74.6207 54 -74.6207 55 -74.6207 56 -74.6207 57 -74.6952 58 -74.6952 59 -74.6952 60 -74.6952 61 -74.2868 62 -74.2868 63 -74.2868 64 -74.2868 65 -75.9995 66 -75.9995 67 -75.1938 68 -75.1938 69 -75.3326 70 -75.3326 71 -75.3326 72 -75.3326 73 -75.0136 74 -75.0136 75 -75.0136 76 -75.0136 77 -75.2200 78 -75.2200 79 -75.2200 80 -75.2200 81 -75.1576 82 -75.1576 83 -75.1576 84 -75.1576 85 -75.1645 86 -75.1645 87 -39.1614 88 -39.1614 89 -39.6912 90 -39.6912 91 -38.1327 92 -38.1327 93 -39.2930 94 -39.2930 95 -38.4071 96 -38.4071 97 -38.4071 98 -38.4071 99 -38.9426 100 -38.9426 101 -38.9426 102 -38.9426 103 -38.3162 104 -38.3161 105 -38.3162 106 -38.3161 107 -38.7398 108 -38.7397 109 -38.7398 110 -38.7397 111 -38.8783 112 -38.8782 113 -38.8783 114 -38.8782 115 -38.8688 116 -38.8688 117 -38.8688 118 -38.8688 119 -38.6759 120 -38.6759 121 -38.6759 122 -38.6759 123 -38.3841 124 -38.3841 125 -38.3841 126 -38.3841 127 -38.6275 128 -38.6275 129 -38.7754 130 -38.7754 E-fermi : -0.3763 XC(G=0): -8.4427 alpha+bet : -7.5639 Fermi energy: -0.3763427054 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3547 2.00000 2 -28.3547 2.00000 3 -28.0243 2.00000 4 -28.0243 2.00000 5 -27.9251 2.00000 6 -27.9251 2.00000 7 -27.9180 2.00000 8 -27.9179 2.00000 9 -23.5225 2.00000 10 -23.5144 2.00000 11 -23.4631 2.00000 12 -23.4607 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11.86422 5.46713 0.06071 -0.013681 -0.001124 -0.015765 7.06422 5.46713 9.33227 0.013681 -0.001124 0.015765 3.95673 0.00000 2.54815 0.037684 0.000000 -0.006561 14.97171 0.00000 6.84483 -0.037684 -0.000000 0.006561 2.09971 0.00000 5.72015 -0.004652 -0.000000 -0.001050 16.82872 0.00000 3.67283 0.004652 0.000000 0.001050 23.29618 6.42329 1.08053 0.014211 0.024749 -0.024165 15.46505 6.42329 8.12752 -0.014211 0.024749 0.024165 5.54865 1.78354 8.21999 -0.014211 -0.024749 0.024165 13.37978 1.78354 1.17300 0.014211 -0.024749 -0.024165 20.40412 3.78347 8.60268 -0.019847 -0.003507 0.021986 18.35712 3.78347 0.60536 0.019847 -0.003507 -0.021986 8.44072 4.42336 0.69783 0.019847 0.003507 -0.021986 10.48772 4.42336 8.69515 -0.019847 0.003507 0.021986 20.88643 4.37000 3.81390 -0.028627 -0.002148 -0.006512 17.87481 4.37000 5.39414 0.028627 -0.002148 0.006512 7.95841 3.83682 5.48661 0.028627 0.002148 0.006512 10.97003 3.83682 3.90637 -0.028627 0.002148 -0.006512 20.73228 5.15286 6.10817 -0.017964 0.011987 0.007646 18.02896 5.15286 3.09987 0.017964 0.011987 -0.007646 8.11256 3.05396 3.19234 0.017964 -0.011987 -0.007646 10.81588 3.05396 6.20064 -0.017964 -0.011987 0.007646 20.84606 6.76552 4.26226 0.031063 0.014761 -0.013535 17.91518 6.76552 4.94578 -0.031063 0.014761 0.013535 7.99878 1.44131 5.03825 -0.031063 -0.014761 0.013535 10.92966 1.44131 4.35473 0.031063 -0.014761 -0.013535 20.36306 1.39206 9.12173 -0.020159 -0.024125 -0.025341 18.39817 1.39206 0.08632 0.020159 -0.024125 0.025341 8.48177 6.81476 0.17878 0.020159 0.024125 0.025341 10.44666 6.81476 9.21420 -0.020159 0.024125 -0.025341 21.26134 3.04578 1.34024 -0.008581 0.032622 -0.003905 17.49990 3.04578 7.86781 0.008581 0.032622 0.003905 7.58350 5.16105 7.96028 0.008581 -0.032622 0.003905 11.34494 5.16105 1.43271 -0.008581 -0.032622 -0.003905 22.78359 5.47609 4.86205 -0.016235 0.030005 -0.007344 15.97764 5.47609 4.34599 0.016235 0.030005 0.007344 6.06124 2.73073 4.43846 0.016235 -0.030005 0.007344 12.86719 2.73073 4.95452 -0.016235 -0.030005 -0.007344 3.41915 2.69899 0.15451 0.008841 -0.001750 -0.023624 15.50929 2.69899 9.23848 -0.008841 -0.001750 0.023624 25.42569 5.50784 9.14601 -0.008841 0.001750 0.023624 13.33555 5.50784 0.06204 0.008841 0.001750 -0.023624 0.81505 0.00000 2.32241 -0.013702 0.000000 0.020543 18.11339 0.00000 7.07057 0.013702 -0.000000 -0.020543 9.85834 0.00000 6.71866 0.004817 0.000000 0.054067 9.07010 0.00000 2.67432 -0.004817 -0.000000 -0.054067 3.65890 2.82161 6.17732 -0.048898 0.048886 -0.074741 15.26953 2.82161 3.21566 0.048898 0.048886 0.074741 25.18593 5.38522 3.12319 0.048898 -0.048886 0.074741 13.57530 5.38522 6.08485 -0.048898 -0.048886 -0.074741 20.28244 5.90602 1.47635 -0.008874 0.013670 0.016872 18.47880 5.90602 7.73170 0.008874 0.013670 -0.016872 8.56240 2.30080 7.82417 0.008874 -0.013670 -0.016872 10.36604 2.30080 1.56882 -0.008874 -0.013670 0.016872 19.58999 2.22290 6.19633 -0.001788 0.018670 0.019691 19.17125 2.22290 3.01171 0.001788 0.018670 -0.019691 9.25485 5.98392 3.10418 0.001788 -0.018670 -0.019691 9.67359 5.98392 6.28880 -0.001788 -0.018670 0.019691 3.60148 3.03450 3.22537 0.027983 0.001222 0.025821 15.32696 3.03450 6.16761 -0.027983 0.001222 -0.025821 25.24336 5.17232 6.07514 -0.027983 -0.001222 -0.025821 13.51787 5.17232 3.13291 0.027983 -0.001222 0.025821 12.15148 0.00000 7.95946 0.007919 0.000000 0.018586 6.77696 0.00000 1.43352 -0.007919 -0.000000 -0.018586 1.79415 0.00000 2.15271 0.042779 0.000000 -0.006480 17.13429 0.00000 7.24028 -0.042779 -0.000000 0.006480 0.79285 0.00000 3.30459 0.027524 0.000000 0.065166 18.13559 0.00000 6.08839 -0.027524 -0.000000 -0.065166 10.77605 0.00000 7.13266 -0.014945 -0.000000 -0.026593 8.15239 0.00000 2.26032 0.014945 0.000000 0.026593 9.25433 0.00000 7.48179 0.052225 0.000000 -0.005483 9.67411 0.00000 1.91119 -0.052225 -0.000000 0.005483 4.29248 2.48210 6.87945 0.033866 -0.030076 0.059412 14.63595 2.48210 2.51354 -0.033866 -0.030076 -0.059412 24.55235 5.72472 2.42107 -0.033866 0.030076 -0.059412 14.20888 5.72472 6.78698 0.033866 0.030076 0.059412 3.10907 2.04847 5.91017 -0.038052 -0.019244 0.017065 15.81937 2.04847 3.48281 0.038052 -0.019244 -0.017065 25.73577 6.15835 3.39034 0.038052 0.019244 -0.017065 13.02547 6.15835 5.81770 -0.038052 0.019244 0.017065 21.22238 5.91565 1.15948 0.006738 0.012041 -0.000530 17.53885 5.91565 8.04856 -0.006738 0.012041 0.000530 7.62245 2.29117 8.14103 -0.006738 -0.012041 0.000530 11.30598 2.29117 1.25195 0.006738 -0.012041 -0.000530 20.31997 6.39859 2.32725 0.028908 -0.004180 -0.020740 18.44127 6.39859 6.88079 -0.028908 -0.004180 0.020740 8.52487 1.80824 6.97326 -0.028908 0.004180 0.020740 10.40357 1.80824 2.41972 0.028908 0.004180 -0.020740 20.42107 1.80691 5.88747 0.015460 -0.029883 -0.008722 18.34017 1.80691 3.32057 -0.015460 -0.029883 0.008722 8.42377 6.39991 3.41304 -0.015460 0.029883 0.008722 10.50467 6.39991 5.97994 0.015460 0.029883 -0.008722 19.13662 1.54713 6.74601 0.005030 0.006443 -0.000663 19.62461 1.54713 2.46204 -0.005030 0.006443 0.000663 9.70821 6.65970 2.55451 -0.005030 -0.006443 0.000663 9.22022 6.65970 6.83848 0.005030 -0.006443 -0.000663 3.74169 2.06180 3.11844 -0.007113 -0.005211 0.004934 15.18674 2.06180 6.27454 0.007113 -0.005211 -0.004934 25.10314 6.14503 6.18207 0.007113 0.005211 -0.004934 13.65809 6.14503 3.02598 -0.007113 0.005211 0.004934 22.59126 3.21649 2.55165 0.007220 0.014450 0.008413 16.16997 3.21649 6.65639 -0.007220 0.014450 -0.008413 6.25357 4.99033 6.74886 -0.007220 -0.014450 -0.008413 12.67486 4.99033 2.64412 0.007220 -0.014450 0.008413 13.09088 0.00000 7.63912 -0.004982 -0.000000 -0.004159 5.83755 0.00000 1.75386 0.004982 0.000000 0.004159 12.16259 0.00000 8.94199 -0.007422 -0.000000 -0.018082 6.76585 0.00000 0.45099 0.007422 0.000000 0.018082 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7165851364 eV energy without entropy= -676.7165851364 energy(sigma->0) = -676.71658514 d Force = 0.4907892E-02[ 0.282E-02, 0.700E-02] d Energy = 0.5559047E-02-0.651E-03 d Force = 0.1622110E+01[ 0.163E+01, 0.162E+01] d Ewald = 0.2553749E+01-0.932E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005559 1 .order -0.004771 -0.006806 -0.002735 (g-gl).g = 0.245E-01 g.g = 0.314E-01 gl.gl = 0.284E-01 g(Force) = 0.304E-01 g(Stress)= 0.101E-02 ortho =-0.335E-02 gamma = 0.86282 trial = 0.23849 opt step = 0.30316 (harmonic = 0.39870) maximal distance =0.01638855 next E = -676.716972 (d E = -0.00595) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.5083532E-03 (-0.1911552E-01) number of electron 559.9999920 magnetization augmentation part 35.1196359 magnetization free energy = -0.676717106096E+03 energy without entropy= -0.676717106096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3699991E-03 (-0.4338628E-03) number of electron 559.9999919 magnetization augmentation part 35.1193501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0530 1.0530 free energy = -0.676717476095E+03 energy without entropy= -0.676717476095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2439485E-04 (-0.7031154E-05) number of electron 559.9999919 magnetization augmentation part 35.1193501 magnetization free energy = -0.676717451700E+03 energy without entropy= -0.676717451700E+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 -35.6401 2 -35.6401 3 -35.2961 4 -35.2961 5 -35.1985 6 -35.1985 7 -35.1985 8 -35.1985 9 -39.3377 10 -40.0599 11 -39.2190 12 -39.2191 13 -39.1471 14 -39.1471 15 -39.1471 16 -39.1471 17 -95.1203 18 -95.1203 19 -95.1203 20 -95.1203 21 -94.9745 22 -94.9745 23 -94.9745 24 -94.9745 25 -93.9520 26 -93.9520 27 -93.7087 28 -93.7087 29 -93.3888 30 -93.3888 31 -93.3888 32 -93.3888 33 -74.5403 34 -74.5403 35 -74.5403 36 -74.5403 37 -74.5558 38 -74.5558 39 -74.5558 40 -74.5558 41 -74.6422 42 -74.6422 43 -74.6422 44 -74.6422 45 -74.7944 46 -74.7944 47 -74.7944 48 -74.7944 49 -74.6914 50 -74.6914 51 -74.6914 52 -74.6914 53 -74.6192 54 -74.6192 55 -74.6192 56 -74.6192 57 -74.6976 58 -74.6976 59 -74.6976 60 -74.6976 61 -74.2888 62 -74.2888 63 -74.2888 64 -74.2888 65 -75.9969 66 -75.9969 67 -75.1921 68 -75.1921 69 -75.3290 70 -75.3290 71 -75.3290 72 -75.3290 73 -75.0080 74 -75.0080 75 -75.0080 76 -75.0080 77 -75.2183 78 -75.2183 79 -75.2183 80 -75.2183 81 -75.1583 82 -75.1583 83 -75.1583 84 -75.1583 85 -75.1627 86 -75.1627 87 -39.1610 88 -39.1610 89 -39.6933 90 -39.6933 91 -38.1352 92 -38.1352 93 -39.2865 94 -39.2865 95 -38.3961 96 -38.3961 97 -38.3961 98 -38.3961 99 -38.9431 100 -38.9430 101 -38.9431 102 -38.9430 103 -38.3204 104 -38.3203 105 -38.3204 106 -38.3203 107 -38.7441 108 -38.7441 109 -38.7441 110 -38.7441 111 -38.8755 112 -38.8755 113 -38.8755 114 -38.8755 115 -38.8619 116 -38.8619 117 -38.8619 118 -38.8619 119 -38.6761 120 -38.6761 121 -38.6761 122 -38.6761 123 -38.3864 124 -38.3864 125 -38.3864 126 -38.3864 127 -38.6316 128 -38.6316 129 -38.7785 130 -38.7785 E-fermi : -0.3771 XC(G=0): -8.4427 alpha+bet : -7.5640 Fermi energy: -0.3770512953 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3558 2.00000 2 -28.3558 2.00000 3 -28.0261 2.00000 4 -28.0261 2.00000 5 -27.9254 2.00000 6 -27.9254 2.00000 7 -27.9183 2.00000 8 -27.9183 2.00000 9 -23.5229 2.00000 10 -23.5148 2.00000 11 -23.4636 2.00000 12 -23.4612 2.00000 13 -23.3596 2.00000 14 -23.3517 2.00000 15 -23.3052 2.00000 16 -23.2988 2.00000 17 -20.6945 2.00000 18 -20.6874 2.00000 19 -20.1151 2.00000 20 -20.0973 2.00000 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0.003564 0.023261 13.33644 5.50752 0.06140 0.013975 0.003564 -0.023261 0.81544 0.00000 2.32369 -0.015365 0.000000 0.028893 18.11406 0.00000 7.06779 0.015365 -0.000000 -0.028893 9.85964 0.00000 6.71725 0.006342 0.000000 0.043787 9.06986 0.00000 2.67424 -0.006342 -0.000000 -0.043787 3.65858 2.82110 6.17617 -0.034513 0.041385 -0.062992 15.27092 2.82110 3.21532 0.034513 0.041385 0.062992 25.18815 5.38535 3.12231 0.034513 -0.041385 0.062992 13.57581 5.38535 6.08315 -0.034513 -0.041385 -0.062992 20.28508 5.90619 1.47608 -0.013910 0.010543 0.016927 18.47889 5.90619 7.72939 0.013910 0.010543 -0.016927 8.56165 2.30027 7.82240 0.013910 -0.010543 -0.016927 10.36785 2.30027 1.56909 -0.013910 -0.010543 0.016927 19.59129 2.22292 6.19486 -0.006831 0.010850 0.025397 19.17268 2.22292 3.01061 0.006831 0.010850 -0.025397 9.25544 5.98354 3.10362 0.006831 -0.010850 -0.025397 9.67406 5.98354 6.28787 -0.006831 -0.010850 0.025397 3.60172 3.03445 3.22447 0.038836 0.004160 0.027816 15.32778 3.03445 6.16702 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6.15870 3.38971 0.040783 0.021150 -0.015706 13.02654 6.15870 5.81576 -0.040783 0.021150 0.015706 21.22395 5.91478 1.15699 0.017608 0.013441 -0.000767 17.54002 5.91478 8.04848 -0.017608 0.013441 0.000767 7.62278 2.29167 8.14149 -0.017608 -0.013441 0.000767 11.30672 2.29167 1.25000 0.017608 -0.013441 -0.000767 20.32503 6.39736 2.32736 0.032009 0.004320 -0.008448 18.43893 6.39736 6.87811 -0.032009 0.004320 0.008448 8.52170 1.80909 6.97112 -0.032009 -0.004320 0.008448 10.40780 1.80909 2.42037 0.032009 -0.004320 -0.008448 20.42232 1.80685 5.88580 0.012492 -0.029427 -0.007063 18.34165 1.80685 3.31967 -0.012492 -0.029427 0.007063 8.42442 6.39961 3.41268 -0.012492 0.029427 0.007063 10.50508 6.39961 5.97881 0.012492 0.029427 -0.007063 19.13670 1.54648 6.74337 0.013024 0.016701 -0.008986 19.62727 1.54648 2.46210 -0.013024 0.016701 0.008986 9.71003 6.65997 2.55511 -0.013024 -0.016701 0.008986 9.21947 6.65997 6.83638 0.013024 -0.016701 -0.008986 3.74214 2.06182 3.11740 -0.009161 -0.005836 0.004048 15.18736 2.06182 6.27409 0.009161 -0.005836 -0.004048 25.10459 6.14463 6.18107 0.009161 0.005836 -0.004048 13.65938 6.14463 3.02439 -0.009161 0.005836 0.004048 22.59319 3.21675 2.55024 -0.000711 0.013727 0.002651 16.17077 3.21675 6.65523 0.000711 0.013727 -0.002651 6.25354 4.98971 6.74824 0.000711 -0.013727 -0.002651 12.67596 4.98971 2.64325 -0.000711 -0.013727 0.002651 13.09166 0.00000 7.63864 0.009467 -0.000000 -0.005432 5.83784 0.00000 1.75285 -0.009467 0.000000 0.005432 12.16311 0.00000 8.94130 -0.003778 -0.000000 -0.009795 6.76639 0.00000 0.45019 0.003778 0.000000 0.009795 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7174516998 eV energy without entropy= -676.7174516998 energy(sigma->0) = -676.71745170 d Force = 0.7619151E-03[ 0.760E-03, 0.764E-03] d Energy = 0.8665634E-03-0.105E-03 d Force = 0.4421559E+00[ 0.443E+00, 0.442E+00] d Ewald = 0.6947873E+00-0.253E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3714176E-03 (-0.7451632E-01) number of electron 559.9999931 magnetization augmentation part 35.1195892 magnetization free energy = -0.676717104677E+03 energy without entropy= -0.676717104677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1352417E-02 (-0.1596818E-02) number of electron 559.9999931 magnetization augmentation part 35.1192061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 1.0406 free energy = -0.676718457094E+03 energy without entropy= -0.676718457094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9577671E-04 (-0.2873529E-04) number of electron 559.9999931 magnetization augmentation part 35.1192061 magnetization free energy = -0.676718361317E+03 energy without entropy= -0.676718361317E+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 -35.6414 2 -35.6414 3 -35.2987 4 -35.2987 5 -35.1990 6 -35.1990 7 -35.1990 8 -35.1990 9 -39.3348 10 -40.0668 11 -39.2198 12 -39.2198 13 -39.1455 14 -39.1455 15 -39.1455 16 -39.1455 17 -95.1200 18 -95.1200 19 -95.1200 20 -95.1200 21 -94.9750 22 -94.9750 23 -94.9750 24 -94.9750 25 -93.9516 26 -93.9516 27 -93.7103 28 -93.7103 29 -93.3906 30 -93.3906 31 -93.3906 32 -93.3906 33 -74.5377 34 -74.5377 35 -74.5377 36 -74.5377 37 -74.5560 38 -74.5560 39 -74.5560 40 -74.5560 41 -74.6389 42 -74.6389 43 -74.6389 44 -74.6389 45 -74.7950 46 -74.7949 47 -74.7950 48 -74.7949 49 -74.6979 50 -74.6979 51 -74.6979 52 -74.6979 53 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alpha+bet : -7.5641 Fermi energy: -0.3782912970 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3571 2.00000 2 -28.3571 2.00000 3 -28.0287 2.00000 4 -28.0287 2.00000 5 -27.9259 2.00000 6 -27.9259 2.00000 7 -27.9188 2.00000 8 -27.9188 2.00000 9 -23.5233 2.00000 10 -23.5152 2.00000 11 -23.4643 2.00000 12 -23.4619 2.00000 13 -23.3580 2.00000 14 -23.3500 2.00000 15 -23.3037 2.00000 16 -23.2973 2.00000 17 -20.6950 2.00000 18 -20.6879 2.00000 19 -20.1130 2.00000 20 -20.0951 2.00000 21 -19.9935 2.00000 22 -19.9908 2.00000 23 -19.9321 2.00000 24 -19.9139 2.00000 25 -19.9065 2.00000 26 -19.9023 2.00000 27 -19.8582 2.00000 28 -19.8480 2.00000 29 -19.8097 2.00000 30 -19.7949 2.00000 31 -19.7679 2.00000 32 -19.7657 2.00000 33 -19.7651 2.00000 34 -19.7605 2.00000 35 -19.7507 2.00000 36 -19.7503 2.00000 37 -19.5377 2.00000 38 -19.5210 2.00000 39 -19.3542 2.00000 40 -19.3279 2.00000 41 -19.2928 2.00000 42 -19.2908 2.00000 43 -19.2861 2.00000 44 -19.2831 2.00000 45 -19.2723 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6.9687 0.00000 297 7.0773 0.00000 298 7.1190 0.00000 299 7.1882 0.00000 300 7.3151 0.00000 301 7.3509 0.00000 302 7.3693 0.00000 303 7.3896 0.00000 304 7.4375 0.00000 305 7.4719 0.00000 306 7.4977 0.00000 307 7.5347 0.00000 308 7.5514 0.00000 309 7.6019 0.00000 310 7.6809 0.00000 311 7.7034 0.00000 312 7.7390 0.00000 313 7.7599 0.00000 314 7.7734 0.00000 315 7.8491 0.00000 316 7.8684 0.00000 317 7.8992 0.00000 318 7.9047 0.00000 319 7.9189 0.00000 320 7.9267 0.00000 321 7.9311 0.00000 322 7.9740 0.00000 323 8.0412 0.00000 324 8.0861 0.00000 325 8.0947 0.00000 326 8.1259 0.00000 327 8.1624 0.00000 328 8.1799 0.00000 329 8.2096 0.00000 330 8.3257 0.00000 331 8.3597 0.00000 332 8.3644 0.00000 333 8.3810 0.00000 334 8.3973 0.00000 335 8.4545 0.00000 336 8.4972 0.00000 337 8.4990 0.00000 338 8.5180 0.00000 339 8.5369 0.00000 340 8.5691 0.00000 341 8.5823 0.00000 342 8.6015 0.00000 343 8.6155 0.00000 344 8.6390 0.00000 345 8.7335 0.00000 346 8.7528 0.00000 347 8.7588 0.00000 348 8.7664 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12.16415 0.00000 8.93990 0.002665 0.000000 0.006818 6.76748 0.00000 0.44860 -0.002665 -0.000000 -0.006818 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7183613170 eV energy without entropy= -676.7183613170 energy(sigma->0) = -676.71836132 d Force = 0.8915028E-03[ 0.264E-03, 0.152E-02] d Energy = 0.9096173E-03-0.181E-04 d Force = 0.8866374E+00[ 0.888E+00, 0.885E+00] d Ewald = 0.1392154E+01-0.506E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1336615E-03 (-0.6184909E-02) number of electron 559.9999934 magnetization augmentation part 35.1200103 magnetization free energy = -0.676718323432E+03 energy without entropy= -0.676718323432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9038435E-04 (-0.1181244E-03) number of electron 559.9999934 magnetization augmentation part 35.1197118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 1.2013 free energy = -0.676718413817E+03 energy without entropy= -0.676718413817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.3789421E-05 (-0.3049894E-05) number of electron 559.9999934 magnetization augmentation part 35.1197118 magnetization free energy = -0.676718410027E+03 energy without entropy= -0.676718410027E+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 -35.6429 2 -35.6429 3 -35.3015 4 -35.3015 5 -35.1996 6 -35.1996 7 -35.1996 8 -35.1996 9 -39.3329 10 -40.0722 11 -39.2203 12 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15.18895 2.06190 6.27292 0.013914 -0.008782 -0.001923 25.10834 6.14360 6.17851 0.013914 0.008782 -0.001923 13.66269 6.14360 3.02030 -0.013914 0.008782 0.001923 22.59819 3.21741 2.54657 -0.023604 0.012549 -0.012531 16.17284 3.21741 6.65223 0.023604 0.012549 0.012531 6.25345 4.98809 6.74664 0.023604 -0.012549 0.012531 12.67881 4.98809 2.64098 -0.023604 -0.012549 -0.012531 13.09367 0.00000 7.63737 0.046242 0.000000 -0.009470 5.83858 0.00000 1.75025 -0.046242 -0.000000 0.009470 12.16445 0.00000 8.93949 0.004711 0.000000 0.011849 6.76780 0.00000 0.44813 -0.004711 -0.000000 -0.011849 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7184100271 eV energy without entropy= -676.7184100271 energy(sigma->0) = -676.71841003 d Force = 0.4578522E-04[ 0.140E-04, 0.775E-04] d Energy = 0.4871009E-04-0.292E-05 d Force = 0.2616141E+00[ 0.262E+00, 0.261E+00] d Ewald = 0.4103266E+00-0.149E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1833243E-02 (-0.9439522E-01) number of electron 559.9999939 magnetization augmentation part 35.1143433 magnetization free energy = -0.676720247059E+03 energy without entropy= -0.676720247059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1715932E-02 (-0.2097500E-02) number of electron 559.9999939 magnetization augmentation part 35.1147580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 1.0878 free energy = -0.676721962991E+03 energy without entropy= -0.676721962991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1738914E-03 (-0.5369478E-04) number of electron 559.9999939 magnetization augmentation part 35.1155765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 1.0368 1.8106 free energy = -0.676721789100E+03 energy without entropy= -0.676721789100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1189076E-04 (-0.2517359E-04) number of electron 559.9999939 magnetization augmentation part 35.1155765 magnetization free energy = -0.676721777209E+03 energy without entropy= -0.676721777209E+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 -35.6415 2 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aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1108.67735 1108.67735 1108.67735 Ewald -5086.48305 -7850.52559 -7523.50004 -0.00004 0.00005 346.92160 Hartree 5965.33803 4112.03061 4355.68944 -0.00004 0.00014 312.38770 E(xc) -2505.99371 -2511.12887 -2509.76055 0.00194 0.00032 0.71236 Local -9077.95049 -4663.92961 -5159.97043 0.01768 -0.00092 -673.14222 n-local -688.91478 -697.04158 -695.07165 0.01323 -0.00367 -2.25105 augment 155.34790 167.68052 162.25472 0.00009 -0.00035 1.95372 Kinetic 10129.15402 10333.66246 10262.39963 0.07946 0.00080 13.05505 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.8247256 -0.5747220 0.7184886 0.0000000 -0.0000000 -0.3628339 in kB -0.8483989 -0.5912191 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-0.021499 0.014389 9.21581 6.66047 6.82565 0.023368 -0.021499 -0.014389 3.74398 2.06176 3.11234 -0.013563 -0.007153 0.003503 15.19006 2.06176 6.27163 0.013563 -0.007153 -0.003503 25.11120 6.14257 6.17562 0.013563 0.007153 -0.003503 13.66512 6.14257 3.01632 -0.013563 0.007153 0.003503 22.60184 3.21806 2.54246 0.009723 0.003532 0.004426 16.17448 3.21806 6.64948 -0.009723 0.003532 -0.004426 6.25334 4.98628 6.74550 -0.009723 -0.003532 -0.004426 12.68070 4.98628 2.63847 0.009723 -0.003532 0.004426 13.09559 0.00000 7.63603 0.031693 0.000000 0.000063 5.83845 0.00000 1.74794 -0.031693 -0.000000 -0.000063 12.16519 -0.00000 8.93805 0.009221 -0.000000 0.021502 6.76885 0.00000 0.44591 -0.009221 0.000000 -0.021502 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7217772092 eV energy without entropy= -676.7217772092 energy(sigma->0) = -676.72177721 d Force = 0.3252666E-02[ 0.203E-02, 0.448E-02] d Energy = 0.3367182E-02-0.115E-03 d Force = 0.2654410E+01[ 0.266E+01, 0.265E+01] d Ewald = 0.3238364E+01-0.584E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003367 1 .order -0.003304 -0.004569 -0.002039 (g-gl).g = 0.166E-01 g.g = 0.157E-01 gl.gl = 0.314E-01 g(Force) = 0.155E-01 g(Stress)= 0.213E-03 ortho = 0.586E-03 gamma = 0.52740 trial = 0.28490 opt step = 0.51460 (harmonic = 0.51460) maximal distance =0.01561400 next E = -676.722536 (d E = -0.00413) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4103329E-04 (-0.6155931E-01) number of electron 559.9999942 magnetization augmentation part 35.1108699 magnetization free energy = -0.676721748067E+03 energy without entropy= -0.676721748067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1141364E-02 (-0.1391573E-02) number of electron 559.9999942 magnetization augmentation part 35.1112844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 1.0902 free energy = -0.676722889431E+03 energy without entropy= -0.676722889431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1180875E-03 (-0.3727912E-04) number of electron 559.9999942 magnetization augmentation part 35.1120495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 1.0252 1.7866 free energy = -0.676722771344E+03 energy without entropy= -0.676722771344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.7986295E-05 (-0.1578753E-04) number of electron 559.9999942 magnetization augmentation part 35.1120495 magnetization free energy = -0.676722763357E+03 energy without entropy= -0.676722763357E+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 -35.6395 2 -35.6395 3 -35.2994 4 -35.2994 5 -35.1996 6 -35.1996 7 -35.1996 8 -35.1996 9 -39.3191 10 -40.0603 11 -39.2117 12 -39.2118 13 -39.1540 14 -39.1540 15 -39.1540 16 -39.1540 17 -95.1237 18 -95.1237 19 -95.1237 20 -95.1237 21 -94.9774 22 -94.9774 23 -94.9774 24 -94.9774 25 -93.9510 26 -93.9510 27 -93.7186 28 -93.7186 29 -93.3952 30 -93.3952 31 -93.3952 32 -93.3952 33 -74.5528 34 -74.5528 35 -74.5528 36 -74.5528 37 -74.5787 38 -74.5787 39 -74.5787 40 -74.5787 41 -74.6519 42 -74.6519 43 -74.6519 44 -74.6519 45 -74.7809 46 -74.7808 47 -74.7809 48 -74.7808 49 -74.6877 50 -74.6877 51 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0.140E-12 -.144E-12 -.128E-12 -.142E-13 0.178E-14 -.213E-13 -.584E-11 0.145E-10 0.147E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34258 -0.00000 3.91442 -0.009450 -0.000000 0.006551 5.59290 -0.00000 5.46660 0.009450 0.000000 -0.006551 2.91705 -0.00000 8.81651 0.002745 -0.000000 0.014886 16.01843 0.00000 0.56451 -0.002745 0.000000 -0.014886 22.89479 5.01272 7.89692 0.014309 0.004641 -0.004999 15.88579 5.01272 1.28949 -0.014309 0.004641 0.004999 5.96324 3.19068 1.38679 -0.014309 -0.004641 0.004999 12.97224 3.19068 7.99423 0.014309 -0.004641 -0.004999 9.46774 -0.00000 4.69051 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.50647 4.10170 4.73916 -0.000000 -0.000000 0.000000 14.42901 4.10170 4.64186 -0.000000 -0.000000 0.000000 19.61284 4.07061 2.18592 0.020877 0.000616 0.030703 19.16774 4.07061 7.00049 -0.020877 0.000616 -0.030703 9.24519 4.13279 7.09779 -0.020877 -0.000616 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0.007818 5.83833 -0.00000 1.74607 -0.020186 0.000000 -0.007818 12.16578 -0.00000 8.93690 0.012916 -0.000000 0.029346 6.76970 0.00000 0.44412 -0.012916 0.000000 -0.029346 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7227633572 eV energy without entropy= -676.7227633572 energy(sigma->0) = -676.72276336 d Force = 0.9297561E-03[ 0.223E-03, 0.164E-02] d Energy = 0.9861480E-03-0.564E-04 d Force = 0.2148452E+01[ 0.215E+01, 0.214E+01] d Ewald = 0.2619057E+01-0.471E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2472666E-02 (-0.1363237E+00) number of electron 559.9999938 magnetization augmentation part 35.1038361 magnetization free energy = -0.676725244010E+03 energy without entropy= -0.676725244010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2307886E-02 (-0.2920306E-02) number of electron 559.9999938 magnetization augmentation part 35.1097989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.676727551896E+03 energy without entropy= -0.676727551896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2345142E-03 (-0.7118945E-04) number of electron 559.9999938 magnetization augmentation part 35.1120924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 0.9940 1.8948 free energy = -0.676727317382E+03 energy without entropy= -0.676727317382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1220602E-04 (-0.3748602E-04) number of electron 559.9999938 magnetization augmentation part 35.1120924 magnetization free energy = -0.676727305176E+03 energy without entropy= -0.676727305176E+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 -35.6395 2 -35.6395 3 -35.2978 4 -35.2978 5 -35.1992 6 -35.1992 7 -35.1992 8 -35.1992 9 -39.3211 10 -40.0553 11 -39.2112 12 -39.2112 13 -39.1502 14 -39.1502 15 -39.1502 16 -39.1502 17 -95.1278 18 -95.1278 19 -95.1278 20 -95.1278 21 -94.9738 22 -94.9738 23 -94.9738 24 -94.9738 25 -93.9537 26 -93.9537 27 -93.7223 28 -93.7223 29 -93.3914 30 -93.3914 31 -93.3914 32 -93.3914 33 -74.5447 34 -74.5447 35 -74.5447 36 -74.5447 37 -74.5753 38 -74.5753 39 -74.5753 40 -74.5753 41 -74.6559 42 -74.6559 43 -74.6559 44 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----------------------------------------------------------------------------------------------- 0.769E-10 -.507E-10 0.270E-09 0.503E-12 -.194E-12 0.384E-12 -.364E-13 0.200E-14 -.107E-13 -.410E-11 0.114E-10 -.227E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34152 -0.00000 3.91278 -0.006235 -0.000000 0.003826 5.59229 -0.00000 5.46423 0.006235 0.000000 -0.003826 2.91517 -0.00000 8.81502 0.000049 -0.000000 0.014667 16.01864 0.00000 0.56200 -0.000049 0.000000 -0.014667 22.89402 5.01131 7.89167 0.011844 0.004143 -0.003064 15.88542 5.01131 1.28619 -0.011844 0.004143 0.003064 5.96260 3.18999 1.38577 -0.011844 -0.004143 0.003064 12.97120 3.18999 7.99125 0.011844 -0.004143 -0.003064 9.46690 -0.00000 4.68851 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.50550 4.10065 4.73829 0.000000 0.000000 0.000000 14.42831 4.10065 4.63872 0.000000 0.000000 0.000000 19.61353 4.06958 2.18274 0.013106 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1.16507 0.018361 -0.024624 -0.026365 20.40930 3.78224 8.58745 -0.038963 0.018197 -0.005638 18.37014 3.78224 0.59041 0.038963 0.018197 0.005638 8.44732 4.41906 0.68999 0.038963 -0.018197 0.005638 10.48649 4.41906 8.68702 -0.038963 -0.018197 -0.005638 20.89979 4.36150 3.79606 -0.018052 -0.014110 0.023759 17.87965 4.36150 5.38180 0.018052 -0.014110 -0.023759 7.95684 3.83980 5.48138 0.018052 0.014110 -0.023759 10.97697 3.83980 3.89563 -0.018052 0.014110 0.023759 20.73982 5.15056 6.08980 -0.021306 -0.007085 -0.009882 18.03962 5.15056 3.08805 0.021306 -0.007085 0.009882 8.11681 3.05075 3.18763 0.021306 0.007085 0.009882 10.81700 3.05075 6.18938 -0.021306 0.007085 -0.009882 20.85779 6.75826 4.23772 -0.001158 -0.017371 -0.005664 17.92165 6.75826 4.94014 0.001158 -0.017371 0.005664 7.99883 1.44304 5.03972 0.001158 0.017371 0.005664 10.93497 1.44304 4.33729 -0.001158 0.017371 -0.005664 20.36803 1.38937 9.10527 0.001837 0.034115 0.005724 18.41142 1.38937 0.07259 -0.001837 0.034115 -0.005724 8.48860 6.81193 0.17217 -0.001837 -0.034115 -0.005724 10.44521 6.81193 9.20484 0.001837 -0.034115 0.005724 21.27538 3.04584 1.32599 -0.004948 0.012918 -0.008951 17.50406 3.04584 7.85187 0.004948 0.012918 0.008951 7.58124 5.15546 7.95145 0.004948 -0.012918 0.008951 11.35257 5.15546 1.42556 -0.004948 -0.012918 -0.008951 22.79309 5.47429 4.84639 -0.002026 -0.014786 -0.003832 15.98635 5.47429 4.33147 0.002026 -0.014786 0.003832 6.06354 2.72701 4.43105 0.002026 0.014786 0.003832 12.87027 2.72701 4.94596 -0.002026 0.014786 -0.003832 3.41954 2.69739 0.15160 -0.016383 -0.006710 -0.014411 15.51426 2.69739 9.22541 0.016383 -0.006710 0.014411 25.43708 5.50391 9.12583 0.016383 0.006710 0.014411 13.34236 5.50391 0.05202 -0.016383 0.006710 -0.014411 0.81833 -0.00000 2.33780 0.040328 -0.000000 0.056134 18.11547 -0.00000 7.03921 -0.040328 0.000000 -0.056134 9.86792 -0.00000 6.70473 -0.007372 0.000000 -0.043642 9.06589 -0.00000 2.67228 0.007372 -0.000000 0.043642 3.65520 2.81589 6.16662 0.006035 -0.050176 0.010036 15.27860 2.81589 3.21040 -0.006035 -0.050176 -0.010036 25.20142 5.38541 3.11082 -0.006035 0.050176 -0.010036 13.57802 5.38541 6.06704 0.006035 0.050176 0.010036 20.30289 5.90567 1.46989 0.013087 0.013874 0.012069 18.47655 5.90567 7.70797 -0.013087 0.013874 -0.012069 8.55373 2.29563 7.80755 -0.013087 -0.013874 -0.012069 10.38008 2.29563 1.56946 0.013087 -0.013874 0.012069 19.59813 2.22191 6.18131 0.030344 0.024609 -0.010113 19.18131 2.22191 2.99655 -0.030344 0.024609 0.010113 9.25849 5.97939 3.09613 -0.030344 -0.024609 0.010113 9.67532 5.97939 6.28089 0.030344 -0.024609 -0.010113 3.60556 3.03411 3.21836 -0.013593 0.005164 -0.002290 15.32825 3.03411 6.15866 0.013593 0.005164 0.002290 25.25106 5.16719 6.05908 0.013593 -0.005164 0.002290 13.52838 5.16719 3.11878 -0.013593 -0.005164 -0.002290 12.15756 -0.00000 7.95395 0.004381 0.000000 -0.008622 6.77625 -0.00000 1.42306 -0.004381 -0.000000 0.008622 1.79670 -0.00000 2.15409 -0.026131 -0.000000 0.029379 17.13711 -0.00000 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20.36964 6.38592 2.32707 0.027447 -0.001552 -0.028543 18.40980 6.38592 6.85078 -0.027447 -0.001552 0.028543 8.48699 1.81538 6.95036 -0.027447 0.001552 0.028543 10.44682 1.81538 2.42665 0.027447 0.001552 -0.028543 20.42797 1.80458 5.86883 -0.019635 -0.020902 0.010849 18.35147 1.80458 3.30902 0.019635 -0.020902 -0.010849 8.42865 6.39672 3.40860 0.019635 0.020902 -0.010849 10.50516 6.39672 5.96841 -0.019635 0.020902 0.010849 19.13372 1.54196 6.71619 0.007725 -0.010257 0.009477 19.64573 1.54196 2.46167 -0.007725 -0.010257 -0.009477 9.72291 6.65934 2.56125 -0.007725 0.010257 -0.009477 9.21090 6.65934 6.81577 0.007725 0.010257 0.009477 3.74427 2.06121 3.10802 -0.011513 0.008514 0.009562 15.18954 2.06121 6.26899 0.011513 0.008514 -0.009562 25.11235 6.14009 6.16942 0.011513 -0.008514 -0.009562 13.66709 6.14009 3.00844 -0.011513 -0.008514 0.009562 22.60547 3.21892 2.53402 0.045262 -0.003257 0.022572 16.17397 3.21892 6.64383 -0.045262 -0.003257 -0.022572 6.25115 4.98238 6.74341 -0.045262 0.003257 -0.022572 12.68265 4.98238 2.63360 0.045262 0.003257 0.022572 13.09702 -0.00000 7.63374 -0.008406 -0.000000 0.017334 5.83679 -0.00000 1.74327 0.008406 0.000000 -0.017334 12.16431 -0.00000 8.93610 0.012795 0.000000 -0.008263 6.76950 0.00000 0.44091 -0.012795 -0.000000 0.008263 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7273051757 eV energy without entropy= -676.7273051757 energy(sigma->0) = -676.72730518 d Force = 0.3927888E-02[ 0.278E-02, 0.508E-02] d Energy = 0.4541819E-02-0.614E-03 d Force = 0.2308316E+01[ 0.232E+01, 0.230E+01] d Ewald = 0.3773952E+01-0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004542 1 .order -0.004276 -0.005465 -0.003087 (g-gl).g = 0.150E-01 g.g = 0.158E-01 gl.gl = 0.157E-01 g(Force) = 0.144E-01 g(Stress)= 0.133E-02 ortho = 0.798E-03 gamma = 0.95367 trial = 0.33084 opt step = 0.76055 (harmonic = 0.76055) maximal distance =0.02336924 next E = -676.729044 (d E = -0.00628) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.7293680E-03 (-0.2301373E+00) number of electron 559.9999934 magnetization augmentation part 35.1006755 magnetization free energy = -0.676726588014E+03 energy without entropy= -0.676726588014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3891489E-02 (-0.4937102E-02) number of electron 559.9999934 magnetization augmentation part 35.1082599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 1.0012 free energy = -0.676730479503E+03 energy without entropy= -0.676730479503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4015438E-03 (-0.1211277E-03) number of electron 559.9999934 magnetization augmentation part 35.1110506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 0.9923 1.8988 free energy = -0.676730077959E+03 energy without entropy= -0.676730077959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2075144E-04 (-0.6359711E-04) number of electron 559.9999934 magnetization augmentation part 35.1110506 magnetization free energy = -0.676730057207E+03 energy without entropy= -0.676730057207E+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 -35.6409 2 -35.6409 3 -35.2960 4 -35.2960 5 -35.1990 6 -35.1990 7 -35.1990 8 -35.1990 9 -39.3259 10 -40.0487 11 -39.2121 12 -39.2121 13 -39.1435 14 -39.1435 15 -39.1435 16 -39.1435 17 -95.1326 18 -95.1327 19 -95.1326 20 -95.1327 21 -94.9685 22 -94.9685 23 -94.9685 24 -94.9685 25 -93.9578 26 -93.9578 27 -93.7274 28 -93.7274 29 -93.3864 30 -93.3864 31 -93.3864 32 -93.3864 33 -74.5329 34 -74.5329 35 -74.5329 36 -74.5329 37 -74.5716 38 -74.5716 39 -74.5716 40 -74.5716 41 -74.6615 42 -74.6615 43 -74.6615 44 -74.6615 45 -74.8003 46 -74.8003 47 -74.8003 48 -74.8003 49 -74.6764 50 -74.6764 51 -74.6764 52 -74.6764 53 -74.6216 54 -74.6216 55 -74.6216 56 -74.6216 57 -74.7023 58 -74.7023 59 -74.7023 60 -74.7023 61 -74.2830 62 -74.2830 63 -74.2830 64 -74.2830 65 -75.9738 66 -75.9738 67 -75.1371 68 -75.1371 69 -75.3101 70 -75.3101 71 -75.3101 72 -75.3101 73 -74.9912 74 -74.9912 75 -74.9912 76 -74.9912 77 -75.2043 78 -75.2043 79 -75.2043 80 -75.2043 81 -75.1541 82 -75.1541 83 -75.1541 84 -75.1541 85 -75.1366 86 -75.1366 87 -39.1249 88 -39.1249 89 -39.6292 90 -39.6292 91 -38.1227 92 -38.1227 93 -39.2366 94 -39.2366 95 -38.3570 96 -38.3570 97 -38.3570 98 -38.3570 99 -38.9044 100 -38.9043 101 -38.9044 102 -38.9043 103 -38.3048 104 -38.3048 105 -38.3048 106 -38.3048 107 -38.6727 108 -38.6727 109 -38.6727 110 -38.6727 111 -38.8733 112 -38.8732 113 -38.8733 114 -38.8732 115 -38.8526 116 -38.8526 117 -38.8526 118 -38.8526 119 -38.6653 120 -38.6652 121 -38.6653 122 -38.6652 123 -38.3662 124 -38.3663 125 -38.3662 126 -38.3663 127 -38.5990 128 -38.5990 129 -38.7468 130 -38.7468 E-fermi : -0.3731 XC(G=0): -8.4455 alpha+bet : -7.5680 Fermi energy: -0.3731376271 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3567 2.00000 2 -28.3567 2.00000 3 -28.0256 2.00000 4 -28.0256 2.00000 5 -27.9255 2.00000 6 -27.9255 2.00000 7 -27.9183 2.00000 8 -27.9183 2.00000 9 -23.5298 2.00000 10 -23.5218 2.00000 11 -23.4708 2.00000 12 -23.4686 2.00000 13 -23.3518 2.00000 14 -23.3439 2.00000 15 -23.2974 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7.06110 5.46122 9.32133 0.022371 0.034799 0.064697 3.95853 -0.00000 2.53806 0.036951 0.000000 -0.003954 14.97310 -0.00000 6.83374 -0.036951 -0.000000 0.003954 2.08889 -0.00000 5.70158 -0.008200 0.000000 -0.005613 16.84275 -0.00000 3.67022 0.008200 -0.000000 0.005613 23.31806 6.41510 1.05875 0.013248 0.025734 -0.031150 15.45991 6.41510 8.10800 -0.013248 0.025734 0.031150 5.53674 1.78347 8.21053 -0.013248 -0.025734 0.031150 13.39489 1.78347 1.16128 0.013248 -0.025734 -0.031150 20.40618 3.78146 8.58262 -0.038641 0.019788 -0.013792 18.37179 3.78146 0.58413 0.038641 0.019788 0.013792 8.44863 4.41712 0.68666 0.038641 -0.019788 0.013792 10.48301 4.41712 8.68515 -0.038641 -0.019788 -0.013792 20.89940 4.35735 3.78890 0.010689 0.034411 0.088052 17.87857 4.35735 5.37784 -0.010689 0.034411 -0.088052 7.95540 3.84123 5.48037 -0.010689 -0.034411 -0.088052 10.97623 3.84123 3.89143 0.010689 -0.034411 0.088052 20.73770 5.14922 6.08333 -0.011282 -0.005778 -0.029427 18.04027 5.14922 3.08342 0.011282 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0.011648 -0.010010 -0.004742 15.51296 2.69643 9.22187 -0.011648 -0.010010 0.004742 25.43613 5.50215 9.11934 -0.011648 0.010010 0.004742 13.34184 5.50215 0.04740 0.011648 0.010010 -0.004742 0.81960 -0.00000 2.34398 0.041597 -0.000000 0.064075 18.11204 -0.00000 7.02783 -0.041597 0.000000 -0.064075 9.86878 -0.00000 6.69978 -0.018105 0.000000 -0.028098 9.06285 -0.00000 2.67203 0.018105 -0.000000 0.028098 3.65381 2.81295 6.16440 -0.045491 -0.040685 -0.042243 15.27783 2.81295 3.20741 0.045491 -0.040685 0.042243 25.20099 5.38562 3.10488 0.045491 0.040685 0.042243 13.57698 5.38562 6.06187 -0.045491 0.040685 -0.042243 20.30533 5.90447 1.46606 0.050315 0.058780 0.072795 18.47264 5.90447 7.70069 -0.050315 0.058780 -0.072795 8.54947 2.29411 7.80321 -0.050315 -0.058780 -0.072795 10.38216 2.29411 1.56859 0.050315 -0.058780 0.072795 19.59762 2.22124 6.17612 0.002273 0.053469 -0.009296 19.18035 2.22124 2.99063 -0.002273 0.053469 0.009296 9.25718 5.97734 3.09315 -0.002273 -0.053469 0.009296 9.67445 5.97734 6.27865 0.002273 -0.053469 -0.009296 3.60656 3.03407 3.21676 -0.032591 -0.017279 -0.018993 15.32507 3.03407 6.15504 0.032591 -0.017279 0.018993 25.24824 5.16451 6.05252 0.032591 0.017279 0.018993 13.52973 5.16451 3.11423 -0.032591 0.017279 -0.018993 12.15613 -0.00000 7.95178 0.043512 -0.000000 0.028429 6.77551 -0.00000 1.42003 -0.043512 0.000000 -0.028429 1.79707 -0.00000 2.15506 -0.033823 -0.000000 0.038542 17.13457 -0.00000 7.21674 0.033823 0.000000 -0.038542 0.81406 -0.00000 3.32885 0.063208 0.000000 -0.012704 18.11758 -0.00000 6.04296 -0.063208 -0.000000 0.012704 10.78240 -0.00000 7.11561 0.039693 -0.000000 0.010557 8.14924 -0.00000 2.25620 -0.039693 0.000000 -0.010557 9.26012 -0.00000 7.45778 0.027481 -0.000000 0.031169 9.67152 -0.00000 1.91403 -0.027481 0.000000 -0.031169 4.28719 2.47248 6.87039 -0.019972 0.005277 0.002061 14.64444 2.47248 2.50142 0.019972 0.005277 -0.002061 24.56761 5.72610 2.39889 0.019972 -0.005277 -0.002061 14.21036 5.72610 6.76786 -0.019972 -0.005277 0.002061 3.10573 2.03706 5.89437 0.001404 0.049122 0.036330 15.82591 2.03706 3.47744 -0.001404 0.049122 -0.036330 25.74907 6.16152 3.37491 -0.001404 -0.049122 -0.036330 13.02890 6.16152 5.79184 0.001404 -0.049122 0.036330 21.23587 5.90300 1.12070 -0.043907 0.010500 0.022689 17.54210 5.90300 8.04605 0.043907 0.010500 -0.022689 7.61894 2.29558 8.14857 0.043907 -0.010500 -0.022689 11.31270 2.29558 1.22323 -0.043907 -0.010500 0.022689 20.38281 6.38168 2.32646 0.012973 -0.039674 -0.097420 18.39516 6.38168 6.84029 -0.012973 -0.039674 0.097420 8.47199 1.81690 6.94282 -0.012973 0.039674 0.097420 10.45964 1.81690 2.42898 0.012973 0.039674 -0.097420 20.42557 1.80330 5.86252 0.015530 -0.037628 -0.001334 18.35240 1.80330 3.30422 -0.015530 -0.037628 0.001334 8.42923 6.39527 3.40675 -0.015530 0.037628 0.001334 10.50240 6.39527 5.96505 0.015530 0.037628 -0.001334 19.12947 1.54046 6.70594 -0.000195 -0.026345 0.021451 19.64850 1.54046 2.46080 0.000195 -0.026345 -0.021451 9.72533 6.65811 2.56333 0.000195 0.026345 -0.021451 9.20631 6.65811 6.80847 -0.000195 0.026345 0.021451 3.74395 2.06064 3.10489 -0.009463 0.027492 0.015919 15.18768 2.06064 6.26692 0.009463 0.027492 -0.015919 25.11085 6.13794 6.16439 0.009463 -0.027492 -0.015919 13.66712 6.13794 3.00236 -0.009463 -0.027492 0.015919 22.60637 3.21936 2.52738 0.055312 -0.002437 0.028508 16.17160 3.21936 6.63937 -0.055312 -0.002437 -0.028508 6.24843 4.97922 6.74190 -0.055312 0.002437 -0.028508 12.68321 4.97922 2.62990 0.055312 0.002437 0.028508 13.09685 -0.00000 7.63216 -0.045526 -0.000000 0.029518 5.83478 -0.00000 1.73964 0.045526 0.000000 -0.029518 12.16239 -0.00000 8.93507 0.012534 0.000000 -0.056868 6.76924 -0.00000 0.43674 -0.012534 -0.000000 0.056868 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7300572074 eV energy without entropy= -676.7300572074 energy(sigma->0) = -676.73005721 d Force = 0.1769758E-02[-0.656E-04, 0.361E-02] d Energy = 0.2752032E-02-0.982E-03 d Force = 0.3023038E+01[ 0.304E+01, 0.301E+01] d Ewald = 0.4930012E+01-0.191E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1939180E-02 (-0.1896948E+00) number of electron 559.9999943 magnetization augmentation part 35.1050914 magnetization free energy = -0.676732017139E+03 energy without entropy= -0.676732017139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3243993E-02 (-0.4182110E-02) number of electron 559.9999943 magnetization augmentation part 35.1148909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 1.0327 free energy = -0.676735261132E+03 energy without entropy= -0.676735261132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3663031E-03 (-0.8852894E-04) number of electron 559.9999943 magnetization augmentation part 35.1178868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 1.0625 1.8065 free energy = -0.676734894829E+03 energy without entropy= -0.676734894829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3815499E-04 (-0.5444267E-04) number of electron 559.9999943 magnetization augmentation part 35.1178868 magnetization free energy = -0.676734856674E+03 energy without entropy= -0.676734856674E+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 -35.6397 2 -35.6397 3 -35.2951 4 -35.2951 5 -35.1976 6 -35.1976 7 -35.1976 8 -35.1976 9 -39.3182 10 -40.0569 11 -39.2132 12 -39.2133 13 -39.1375 14 -39.1375 15 -39.1375 16 -39.1375 17 -95.1319 18 -95.1319 19 -95.1319 20 -95.1319 21 -94.9654 22 -94.9654 23 -94.9654 24 -94.9654 25 -93.9567 26 -93.9567 27 -93.7307 28 -93.7307 29 -93.3805 30 -93.3805 31 -93.3805 32 -93.3805 33 -74.5234 34 -74.5233 35 -74.5234 36 -74.5233 37 -74.5805 38 -74.5805 39 -74.5805 40 -74.5805 41 -74.6588 42 -74.6588 43 -74.6588 44 -74.6588 45 -74.7973 46 -74.7972 47 -74.7973 48 -74.7972 49 -74.6867 50 -74.6867 51 -74.6867 52 -74.6867 53 -74.6122 54 -74.6122 55 -74.6122 56 -74.6122 57 -74.7016 58 -74.7016 59 -74.7016 60 -74.7016 61 -74.2797 62 -74.2797 63 -74.2797 64 -74.2797 65 -75.9730 66 -75.9730 67 -75.1197 68 -75.1197 69 -75.3120 70 -75.3120 71 -75.3120 72 -75.3120 73 -74.9867 74 -74.9867 75 -74.9867 76 -74.9867 77 -75.2008 78 -75.2008 79 -75.2008 80 -75.2008 81 -75.1582 82 -75.1582 83 -75.1582 84 -75.1582 85 -75.1323 86 -75.1323 87 -39.1361 88 -39.1361 89 -39.6308 90 -39.6308 91 -38.1019 92 -38.1019 93 -39.2110 94 -39.2110 95 -38.3671 96 -38.3671 97 -38.3671 98 -38.3671 99 -38.9212 100 -38.9212 101 -38.9212 102 -38.9212 103 -38.3090 104 -38.3089 105 -38.3090 106 -38.3089 107 -38.6770 108 -38.6770 109 -38.6770 110 -38.6770 111 -38.8727 112 -38.8726 113 -38.8727 114 -38.8726 115 -38.8401 116 -38.8401 117 -38.8401 118 -38.8401 119 -38.6720 120 -38.6719 121 -38.6720 122 -38.6719 123 -38.3805 124 -38.3806 125 -38.3805 126 -38.3806 127 -38.6007 128 -38.6007 129 -38.7451 130 -38.7451 E-fermi : -0.3698 XC(G=0): -8.4467 alpha+bet : -7.5705 Fermi energy: -0.3698112536 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3555 2.00000 2 -28.3555 2.00000 3 -28.0247 2.00000 4 -28.0247 2.00000 5 -27.9241 2.00000 6 -27.9241 2.00000 7 -27.9169 2.00000 8 -27.9169 2.00000 9 -23.5333 2.00000 10 -23.5254 2.00000 11 -23.4743 2.00000 12 -23.4721 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4.94057 0.018538 0.043909 0.003251 3.41791 2.69524 0.14856 0.015790 -0.012520 -0.005645 15.51069 2.69524 9.21950 -0.015790 -0.012520 0.005645 25.43343 5.50033 9.11465 -0.015790 0.012520 0.005645 13.34066 5.50033 0.04371 0.015790 0.012520 -0.005645 0.82114 -0.00000 2.34988 0.000017 -0.000000 0.031041 18.10746 -0.00000 7.01818 -0.000017 0.000000 -0.031041 9.86852 -0.00000 6.69571 0.008684 -0.000000 0.018995 9.06008 -0.00000 2.67234 -0.008684 0.000000 -0.018995 3.65181 2.80976 6.16226 -0.030066 0.021595 -0.049606 15.27679 2.80976 3.20580 0.030066 0.021595 0.049606 25.19954 5.38582 3.10095 0.030066 -0.021595 0.049606 13.57455 5.38582 6.05741 -0.030066 -0.021595 -0.049606 20.30655 5.90376 1.46417 0.030109 0.027959 0.028314 18.46754 5.90376 7.69418 -0.030109 0.027959 -0.028314 8.54479 2.29182 7.79903 -0.030109 -0.027959 -0.028314 10.38381 2.29182 1.56902 0.030109 -0.027959 0.028314 19.59588 2.22125 6.17214 -0.015052 0.021076 0.007808 19.17821 2.22125 2.98621 0.015052 0.021076 -0.007808 9.25546 5.97433 3.09106 0.015052 -0.021076 -0.007808 9.67314 5.97433 6.27699 -0.015052 -0.021076 0.007808 3.60663 3.03348 3.21535 0.002885 -0.010404 0.003288 15.32197 3.03348 6.15270 -0.002885 -0.010404 -0.003288 25.24471 5.16210 6.04786 -0.002885 0.010404 -0.003288 13.52938 5.16210 3.11050 0.002885 0.010404 0.003288 12.15478 -0.00000 7.95077 0.020007 -0.000000 0.019310 6.77382 -0.00000 1.41728 -0.020007 0.000000 -0.019310 1.79675 -0.00000 2.15646 0.001553 -0.000000 0.036777 17.13185 -0.00000 7.21159 -0.001553 0.000000 -0.036777 0.81939 -0.00000 3.33416 0.068015 -0.000000 0.021226 18.10921 -0.00000 6.03389 -0.068015 0.000000 -0.021226 10.78241 -0.00000 7.11291 0.012188 0.000000 -0.007387 8.14620 -0.00000 2.25514 -0.012188 -0.000000 0.007387 9.26011 -0.00000 7.45462 0.037752 -0.000000 0.004465 9.66849 -0.00000 1.91343 -0.037752 0.000000 -0.004465 4.28404 2.47065 6.86863 -0.001702 -0.007768 0.024131 14.64456 2.47065 2.49942 0.001702 -0.007768 -0.024131 24.56731 5.72492 2.39457 0.001702 0.007768 -0.024131 14.20678 5.72492 6.76378 -0.001702 0.007768 0.024131 3.10397 2.03530 5.89265 -0.029570 0.004262 0.021026 15.82463 2.03530 3.47540 0.029570 0.004262 -0.021026 25.74738 6.16028 3.37055 0.029570 -0.004262 -0.021026 13.02671 6.16028 5.78780 -0.029570 -0.004262 0.021026 21.23425 5.89991 1.11300 -0.027469 0.008977 0.013824 17.53984 5.89991 8.04535 0.027469 0.008977 -0.013824 7.61710 2.29566 8.15020 0.027469 -0.008977 -0.013824 11.31150 2.29566 1.21785 -0.027469 -0.008977 0.013824 20.39199 6.37710 2.32469 0.011393 -0.008947 -0.049589 18.38210 6.37710 6.83367 -0.011393 -0.008947 0.049589 8.45936 1.81848 6.93852 -0.011393 0.008947 0.049589 10.46924 1.81848 2.42954 0.011393 0.008947 -0.049589 20.42246 1.80156 5.85776 0.023896 -0.036181 -0.005348 18.35163 1.80156 3.30060 -0.023896 -0.036181 0.005348 8.42888 6.39401 3.40545 -0.023896 0.036181 0.005348 10.49972 6.39401 5.96261 0.023896 0.036181 -0.005348 19.12478 1.53875 6.69842 0.009201 -0.004781 0.007131 19.64931 1.53875 2.45994 -0.009201 -0.004781 -0.007131 9.72657 6.65683 2.56479 -0.009201 0.004781 -0.007131 9.20203 6.65683 6.80327 0.009201 0.004781 0.007131 3.74331 2.06036 3.10276 -0.004852 0.013365 0.016142 15.18529 2.06036 6.26530 0.004852 0.013365 -0.016142 25.10804 6.13522 6.16045 0.004852 -0.013365 -0.016142 13.66605 6.13522 2.99791 -0.004852 -0.013365 0.016142 22.60629 3.21934 2.52265 0.015654 0.006664 0.003532 16.16780 3.21934 6.63570 -0.015654 0.006664 -0.003532 6.24505 4.97624 6.74055 -0.015654 -0.006664 -0.003532 12.68355 4.97624 2.62750 0.015654 -0.006664 0.003532 13.09516 -0.00000 7.63164 -0.028818 -0.000000 0.023637 5.83344 -0.00000 1.73642 0.028818 0.000000 -0.023637 12.16022 -0.00000 8.93378 0.012980 0.000000 -0.043474 6.76838 -0.00000 0.43428 -0.012980 -0.000000 0.043474 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7348566735 eV energy without entropy= -676.7348566735 energy(sigma->0) = -676.73485667 d Force = 0.4122024E-02[ 0.308E-02, 0.517E-02] d Energy = 0.4799466E-02-0.677E-03 d Force =-0.2474452E+00[-0.238E+00,-0.257E+00] d Ewald = 0.2167113E+01-0.241E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004799 1 .order -0.004289 -0.005553 -0.003025 (g-gl).g = 0.180E-01 g.g = 0.181E-01 gl.gl = 0.158E-01 g(Force) = 0.176E-01 g(Stress)= 0.512E-03 ortho = 0.527E-03 gamma = 1.14351 trial = 0.29744 opt step = 0.42729 (harmonic = 0.65323) maximal distance =0.01528083 next E = -676.735559 (d E = -0.00550) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7221374E-03 (-0.3619338E-01) number of electron 559.9999948 magnetization augmentation part 35.1143823 magnetization free energy = -0.676735616966E+03 energy without entropy= -0.676735616966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6260428E-03 (-0.8033602E-03) number of electron 559.9999948 magnetization augmentation part 35.1183127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 1.0490 free energy = -0.676736243009E+03 energy without entropy= -0.676736243009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6902961E-04 (-0.1730810E-04) number of electron 559.9999948 magnetization augmentation part 35.1183127 magnetization free energy = -0.676736173979E+03 energy without entropy= -0.676736173979E+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 -35.6379 2 -35.6379 3 -35.2941 4 -35.2941 5 -35.1960 6 -35.1960 7 -35.1960 8 -35.1960 9 -39.3140 10 -40.0610 11 -39.2134 12 -39.2135 13 -39.1352 14 -39.1352 15 -39.1352 16 -39.1352 17 -95.1305 18 -95.1305 19 -95.1305 20 -95.1305 21 -94.9633 22 -94.9633 23 -94.9633 24 -94.9633 25 -93.9557 26 -93.9557 27 -93.7324 28 -93.7324 29 -93.3772 30 -93.3772 31 -93.3772 32 -93.3772 33 -74.5200 34 -74.5200 35 -74.5200 36 -74.5200 37 -74.5858 38 -74.5859 39 -74.5858 40 -74.5859 41 -74.6575 42 -74.6575 43 -74.6575 44 -74.6575 45 -74.7951 46 -74.7951 47 -74.7951 48 -74.7951 49 -74.6913 50 -74.6913 51 -74.6913 52 -74.6913 53 -74.6081 54 -74.6081 55 -74.6081 56 -74.6081 57 -74.7007 58 -74.7007 59 -74.7007 60 -74.7007 61 -74.2776 62 -74.2776 63 -74.2776 64 -74.2776 65 -75.9700 66 -75.9700 67 -75.1120 68 -75.1120 69 -75.3125 70 -75.3125 71 -75.3125 72 -75.3125 73 -74.9811 74 -74.9811 75 -74.9811 76 -74.9811 77 -75.2007 78 -75.2007 79 -75.2007 80 -75.2007 81 -75.1617 82 -75.1618 83 -75.1617 84 -75.1618 85 -75.1313 86 -75.1313 87 -39.1410 88 -39.1410 89 -39.6353 90 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-0.9848 2.00000 269 -0.9635 2.00000 270 -0.9522 2.00000 271 -0.9380 2.00000 272 -0.9314 2.00000 273 -0.9016 2.00000 274 -0.8877 2.00000 275 -0.8222 2.00000 276 -0.7838 2.00000 277 -0.7786 2.00000 278 -0.7747 2.00000 279 -0.6420 2.00000 280 -0.6274 2.00000 281 4.2469 0.00000 282 5.3094 0.00000 283 5.4952 0.00000 284 5.9834 0.00000 285 6.1074 0.00000 286 6.1284 0.00000 287 6.1670 0.00000 288 6.2924 0.00000 289 6.3772 0.00000 290 6.4129 0.00000 291 6.7037 0.00000 292 6.7186 0.00000 293 6.7447 0.00000 294 6.8602 0.00000 295 6.9119 0.00000 296 6.9774 0.00000 297 7.0795 0.00000 298 7.1250 0.00000 299 7.1887 0.00000 300 7.3228 0.00000 301 7.3568 0.00000 302 7.3794 0.00000 303 7.3966 0.00000 304 7.4346 0.00000 305 7.4783 0.00000 306 7.5020 0.00000 307 7.5423 0.00000 308 7.5609 0.00000 309 7.6074 0.00000 310 7.6924 0.00000 311 7.7116 0.00000 312 7.7313 0.00000 313 7.7572 0.00000 314 7.7858 0.00000 315 7.8537 0.00000 316 7.8843 0.00000 317 7.9069 0.00000 318 7.9129 0.00000 319 7.9167 0.00000 320 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--------------------------------------------------- free energy TOTEN = -676.7361739791 eV energy without entropy= -676.7361739791 energy(sigma->0) = -676.73617398 d Force = 0.1243444E-02[ 0.114E-02, 0.134E-02] d Energy = 0.1317306E-02-0.739E-04 d Force =-0.1015378E+00[-0.996E-01,-0.103E+00] d Ewald = 0.9527996E+00-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9448629E-03 (-0.1431043E+00) number of electron 559.9999958 magnetization augmentation part 35.1147672 magnetization free energy = -0.676735298146E+03 energy without entropy= -0.676735298146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2330739E-02 (-0.3071976E-02) number of electron 559.9999958 magnetization augmentation part 35.1231890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 1.0517 free energy = -0.676737628885E+03 energy without entropy= -0.676737628885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2812762E-03 (-0.6847839E-04) number of electron 559.9999958 magnetization augmentation part 35.1258901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 1.0654 1.8294 free energy = -0.676737347609E+03 energy without entropy= -0.676737347609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2884761E-04 (-0.4052157E-04) number of electron 559.9999958 magnetization augmentation part 35.1258901 magnetization free energy = -0.676737318761E+03 energy without entropy= -0.676737318761E+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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0.012138 9.72819 6.65515 2.56669 -0.022153 -0.024745 0.012138 9.19644 6.65515 6.79645 0.022153 -0.024745 -0.012138 3.74246 2.06000 3.09996 0.001069 -0.005000 0.016334 15.18217 2.06000 6.26318 -0.001069 -0.005000 -0.016334 25.10436 6.13165 6.15529 -0.001069 0.005000 -0.016334 13.66465 6.13165 2.99207 0.001069 0.005000 0.016334 22.60619 3.21931 2.51647 -0.036508 0.018647 -0.029079 16.16282 3.21931 6.63089 0.036508 0.018647 0.029079 6.24063 4.97234 6.73878 0.036508 -0.018647 0.029079 12.68400 4.97234 2.62436 -0.036508 -0.018647 -0.029079 13.09294 -0.00000 7.63094 -0.007238 -0.000000 0.016151 5.83168 -0.00000 1.73220 0.007238 0.000000 -0.016151 12.15737 -0.00000 8.93208 0.013683 0.000000 -0.026227 6.76725 -0.00000 0.43106 -0.013683 -0.000000 0.026227 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7373187612 eV energy without entropy= -676.7373187612 energy(sigma->0) = -676.73731876 d Force = 0.1331822E-02[ 0.375E-03, 0.229E-02] d Energy = 0.1144782E-02 0.187E-03 d Force =-0.1918720E+00[-0.184E+00,-0.200E+00] d Ewald = 0.1917591E+01-0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1533626E-02 (-0.1415648E+00) number of electron 559.9999970 magnetization augmentation part 35.1208550 magnetization free energy = -0.676738881235E+03 energy without entropy= -0.676738881235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2556677E-02 (-0.3035052E-02) number of electron 559.9999970 magnetization augmentation part 35.1238589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 0.9741 free energy = -0.676741437912E+03 energy without entropy= -0.676741437912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2051539E-03 (-0.5541636E-04) number of electron 559.9999970 magnetization augmentation part 35.1247921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 1.0356 1.9387 free energy = -0.676741232758E+03 energy without entropy= -0.676741232758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1555004E-04 (-0.4667805E-04) number of electron 559.9999970 magnetization augmentation part 35.1247921 magnetization free energy = -0.676741217208E+03 energy without entropy= -0.676741217208E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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6.39183 5.95839 0.013404 0.018362 -0.003086 19.11635 1.53529 6.68380 0.016413 0.021329 -0.007912 19.65221 1.53529 2.45968 -0.016413 0.021329 0.007912 9.72980 6.65410 2.56891 -0.016413 -0.021329 0.007912 9.19395 6.65410 6.79303 0.016413 -0.021329 -0.007912 3.74234 2.05980 3.09877 0.005396 -0.016949 0.016868 15.18141 2.05980 6.26316 -0.005396 -0.016949 -0.016868 25.10382 6.12959 6.15394 -0.005396 0.016949 -0.016868 13.66475 6.12959 2.98954 0.005396 0.016949 0.016868 22.60730 3.21959 2.51387 -0.034072 0.018575 -0.028382 16.16126 3.21959 6.62960 0.034072 0.018575 0.028382 6.23886 4.96981 6.73883 0.034072 -0.018575 0.028382 12.68489 4.96981 2.62310 -0.034072 -0.018575 -0.028382 13.09270 -0.00000 7.63213 0.007053 -0.000000 0.010232 5.83105 -0.00000 1.72981 -0.007053 0.000000 -0.010232 12.15693 -0.00000 8.93228 0.012892 0.000000 -0.004905 6.76682 -0.00000 0.42966 -0.012892 -0.000000 0.004905 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7412172078 eV energy without entropy= -676.7412172078 energy(sigma->0) = -676.74121721 d Force = 0.3673039E-02[ 0.315E-02, 0.420E-02] d Energy = 0.3898447E-02-0.225E-03 d Force = 0.1478297E+01[ 0.149E+01, 0.147E+01] d Ewald = 0.2391042E+01-0.913E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003898 1 .order -0.003455 -0.003956 -0.002954 (g-gl).g = 0.256E-01 g.g = 0.228E-01 gl.gl = 0.181E-01 g(Force) = 0.211E-01 g(Stress)= 0.168E-02 ortho =-0.688E-03 gamma = 1.41423 trial = 0.18112 opt step = 0.71529 (harmonic = 0.71529) maximal distance =0.03651398 next E = -676.745131 (d E = -0.00781) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1337068E-01 (-0.1228547E+01) number of electron 559.9999997 magnetization augmentation part 35.1128540 magnetization free energy = -0.676727862074E+03 energy without entropy= -0.676727862074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2185585E-01 (-0.2608252E-01) number of electron 559.9999997 magnetization augmentation part 35.1233978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9736 0.9736 free energy = -0.676749717926E+03 energy without entropy= -0.676749717926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1834559E-02 (-0.4665365E-03) number of electron 559.9999997 magnetization augmentation part 35.1256939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 1.0382 1.9562 free energy = -0.676747883367E+03 energy without entropy= -0.676747883367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2102680E-03 (-0.4060847E-03) number of electron 559.9999997 magnetization augmentation part 35.1254573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 2.1876 1.0184 1.0184 free energy = -0.676747673099E+03 energy without entropy= -0.676747673099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1581075E-04 (-0.6239639E-04) number of electron 559.9999997 magnetization augmentation part 35.1254573 magnetization free energy = -0.676747688910E+03 energy without entropy= -0.676747688910E+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 -35.6386 2 -35.6386 3 -35.2850 4 -35.2850 5 -35.2003 6 -35.2004 7 -35.2003 8 -35.2004 9 -39.2919 10 -40.0470 11 -39.2009 12 -39.2009 13 -39.1319 14 -39.1319 15 -39.1319 16 -39.1319 17 -95.1348 18 -95.1348 19 -95.1348 20 -95.1348 21 -94.9614 22 -94.9614 23 -94.9614 24 -94.9614 25 -93.9509 26 -93.9509 27 -93.7577 28 -93.7577 29 -93.3658 30 -93.3657 31 -93.3658 32 -93.3657 33 -74.5357 34 -74.5357 35 -74.5357 36 -74.5357 37 -74.5938 38 -74.5938 39 -74.5938 40 -74.5938 41 -74.6681 42 -74.6681 43 -74.6681 44 -74.6681 45 -74.7985 46 -74.7985 47 -74.7985 48 -74.7985 49 -74.6753 50 -74.6753 51 -74.6753 52 -74.6753 53 -74.6014 54 -74.6014 55 -74.6014 56 -74.6014 57 -74.7001 58 -74.7001 59 -74.7001 60 -74.7001 61 -74.2671 62 -74.2671 63 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----------------------------------------------------------------------------------- 13.33242 -0.00000 3.90676 0.005329 0.000000 -0.006544 5.58875 -0.00000 5.45162 -0.005329 -0.000000 0.006544 2.90324 -0.00000 8.81127 -0.017561 -0.000000 0.015895 16.01794 -0.00000 0.54711 0.017561 0.000000 -0.015895 22.88765 4.99942 7.86441 0.000626 0.001465 0.000988 15.87958 4.99942 1.26760 -0.000626 0.001465 -0.000988 5.95655 3.18331 1.38078 -0.000626 -0.001465 -0.000988 12.96462 3.18331 7.97760 0.000626 -0.001465 0.000988 9.46059 -0.00000 4.67919 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49907 4.09137 4.73578 -0.000000 -0.000000 0.000000 14.42210 4.09137 4.62260 -0.000000 -0.000000 0.000000 19.61568 4.06113 2.16479 -0.011054 0.024215 -0.045405 19.15155 4.06113 6.96722 0.011054 0.024215 0.045405 9.22852 4.12160 7.08040 0.011054 -0.024215 0.045405 9.69265 4.12160 2.27798 -0.011054 -0.024215 -0.045405 21.29633 5.39440 4.71540 0.050438 0.062297 -0.010389 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6.76554 -0.00000 0.42553 -0.010775 0.000000 -0.059177 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7476889097 eV energy without entropy= -676.7476889097 energy(sigma->0) = -676.74768891 d Force = 0.6159250E-02[ 0.303E-02, 0.929E-02] d Energy = 0.6471702E-02-0.312E-03 d Force = 0.4459544E+01[ 0.454E+01, 0.438E+01] d Ewald = 0.7166876E+01-0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8713378E-01 (-0.4883460E+01) number of electron 560.0000014 magnetization augmentation part 35.0993800 magnetization free energy = -0.676660539320E+03 energy without entropy= -0.676660539320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.8604216E-01 (-0.1028477E+00) number of electron 560.0000013 magnetization augmentation part 35.1229575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9719 0.9719 free energy = -0.676746581484E+03 energy without entropy= -0.676746581484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7272050E-02 (-0.1808377E-02) number of electron 560.0000013 magnetization augmentation part 35.1247393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 1.0379 1.9704 free energy = -0.676739309435E+03 energy without entropy= -0.676739309435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9395214E-03 (-0.1574995E-02) number of electron 560.0000014 magnetization augmentation part 35.1233213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 2.1898 1.0219 1.0219 free energy = -0.676738369913E+03 energy without entropy= -0.676738369913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6547873E-04 (-0.2438688E-03) number of electron 560.0000013 magnetization augmentation part 35.1212779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.3736 1.1235 1.1235 0.8053 free energy = -0.676738435392E+03 energy without entropy= -0.676738435392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4042707E-04 (-0.4482069E-04) number of electron 560.0000013 magnetization augmentation part 35.1212779 magnetization free energy = -0.676738475819E+03 energy without entropy= -0.676738475819E+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 -35.6434 2 -35.6434 3 -35.2675 4 -35.2675 5 -35.2080 6 -35.2080 7 -35.2080 8 -35.2080 9 -39.2767 10 -39.9987 11 -39.1807 12 -39.1807 13 -39.1347 14 -39.1347 15 -39.1347 16 -39.1347 17 -95.1427 18 -95.1427 19 -95.1427 20 -95.1427 21 -94.9577 22 -94.9577 23 -94.9577 24 -94.9577 25 -93.9427 26 -93.9427 27 -93.7897 28 -93.7897 29 -93.3569 30 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0.801E+02 0.117E+02 0.323E-06 -.885E+02 -.216E+00 -.218E-10 0.823E+01 -.887E-03 0.168E-06 -.114E-02 ----------------------------------------------------------------------------------------------- 0.856E-10 0.232E-10 -.393E-10 -.510E-12 0.178E-12 -.526E-12 0.441E-14 -.160E-13 -.178E-13 -.588E-14 -.153E-10 -.421E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32801 -0.00000 3.90614 0.015558 0.000000 -0.011533 5.58801 -0.00000 5.44513 -0.015558 -0.000000 0.011533 2.89659 -0.00000 8.81209 -0.041954 -0.000000 0.019983 16.01942 -0.00000 0.53917 0.041954 0.000000 -0.019983 22.88740 4.99100 7.85145 -0.001448 -0.000216 0.000533 15.87718 4.99100 1.25763 0.001448 -0.000216 -0.000533 5.95290 3.17841 1.37873 0.001448 0.000216 -0.000533 12.96312 3.17841 7.97254 -0.001448 0.000216 0.000533 9.45801 -0.00000 4.67563 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49587 4.08471 4.73618 0.000000 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-0.020129 16.14747 3.22199 6.61821 0.008870 0.016980 0.020129 6.22319 4.94742 6.73931 0.008870 -0.016980 0.020129 12.69282 4.94742 2.61196 -0.008870 -0.016980 -0.020129 13.09056 -0.00000 7.64259 0.140699 0.000000 -0.043756 5.82546 -0.00000 1.70868 -0.140699 -0.000000 0.043756 12.15304 -0.00000 8.93400 0.005644 -0.000000 0.186453 6.76298 -0.00000 0.41727 -0.005644 0.000000 -0.186453 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7384758191 eV energy without entropy= -676.7384758191 energy(sigma->0) = -676.73847582 d Force =-0.1026717E-01[-0.266E-01, 0.606E-02] d Energy =-0.9213091E-02-0.105E-02 d Force = 0.9380431E+01[ 0.970E+01, 0.906E+01] d Ewald = 0.1485871E+02-0.548E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4243737E-01 (-0.3151747E+01) number of electron 560.0000004 magnetization augmentation part 35.1462466 magnetization free energy = -0.676695998017E+03 energy without entropy= -0.676695998017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5815604E-01 (-0.6891645E-01) number of electron 560.0000004 magnetization augmentation part 35.1329077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 0.9557 free energy = -0.676754154059E+03 energy without entropy= -0.676754154059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5362150E-02 (-0.1326696E-02) number of electron 560.0000004 magnetization augmentation part 35.1222748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 1.0306 1.8691 free energy = -0.676748791910E+03 energy without entropy= -0.676748791910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5931919E-03 (-0.1097465E-02) number of electron 560.0000003 magnetization augmentation part 35.1205725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.1570 1.0282 1.0282 free energy = -0.676748198718E+03 energy without entropy= -0.676748198718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1633361E-04 (-0.1673202E-03) number of electron 560.0000004 magnetization augmentation part 35.1228026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.3693 1.1102 1.1102 0.7991 free energy = -0.676748215051E+03 energy without entropy= -0.676748215051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2823229E-04 (-0.3030619E-04) number of electron 560.0000004 magnetization augmentation part 35.1228026 magnetization free energy = -0.676748243284E+03 energy without entropy= -0.676748243284E+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 -35.6405 2 -35.6405 3 -35.2798 4 -35.2798 5 -35.2027 6 -35.2027 7 -35.2027 8 -35.2027 9 -39.2862 10 -40.0326 11 -39.1975 12 -39.1976 13 -39.1336 14 -39.1336 15 -39.1336 16 -39.1336 17 -95.1362 18 -95.1362 19 -95.1362 20 -95.1362 21 -94.9590 22 -94.9590 23 -94.9590 24 -94.9590 25 -93.9479 26 -93.9479 27 -93.7627 28 -93.7627 29 -93.3639 30 -93.3639 31 -93.3639 32 -93.3639 33 -74.5388 34 -74.5388 35 -74.5388 36 -74.5388 37 -74.5934 38 -74.5935 39 -74.5934 40 -74.5935 41 -74.6724 42 -74.6724 43 -74.6724 44 -74.6724 45 -74.8006 46 -74.8006 47 -74.8006 48 -74.8006 49 -74.6673 50 -74.6673 51 -74.6673 52 -74.6673 53 -74.5996 54 -74.5996 55 -74.5996 56 -74.5996 57 -74.7010 58 -74.7010 59 -74.7010 60 -74.7010 61 -74.2638 62 -74.2638 63 -74.2638 64 -74.2638 65 -75.9308 66 -75.9308 67 -75.0397 68 -75.0397 69 -75.3047 70 -75.3047 71 -75.3047 72 -75.3047 73 -74.9806 74 -74.9806 75 -74.9806 76 -74.9806 77 -75.1750 78 -75.1750 79 -75.1750 80 -75.1750 81 -75.1708 82 -75.1708 83 -75.1708 84 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7482432837 eV energy without entropy= -676.7482432837 energy(sigma->0) = -676.74824328 d Force = 0.1049194E-01[-0.431E-03, 0.214E-01] d Energy = 0.9767465E-02 0.724E-03 d Force =-0.7667135E+01[-0.746E+01,-0.788E+01] d Ewald =-0.1204586E+02 0.438E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1155384E-02 (-0.2006616E+00) number of electron 560.0000011 magnetization augmentation part 35.1204027 magnetization free energy = -0.676749370436E+03 energy without entropy= -0.676749370436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3527989E-02 (-0.4194827E-02) number of electron 560.0000011 magnetization augmentation part 35.1186617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 0.9461 free energy = -0.676752898425E+03 energy without entropy= -0.676752898425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3668021E-03 (-0.7898462E-04) number of electron 560.0000011 magnetization augmentation part 35.1190544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 0.9968 2.0407 free energy = -0.676752531623E+03 energy without entropy= -0.676752531623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5160295E-04 (-0.7160045E-04) number of electron 560.0000011 magnetization augmentation part 35.1190544 magnetization free energy = -0.676752480020E+03 energy without entropy= -0.676752480020E+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 -35.6449 2 -35.6449 3 -35.2821 4 -35.2821 5 -35.2041 6 -35.2041 7 -35.2041 8 -35.2041 9 -39.2905 10 -40.0376 11 -39.1964 12 -39.1964 13 -39.1305 14 -39.1305 15 -39.1305 16 -39.1305 17 -95.1390 18 -95.1390 19 -95.1390 20 -95.1390 21 -94.9602 22 -94.9602 23 -94.9602 24 -94.9602 25 -93.9532 26 -93.9532 27 -93.7702 28 -93.7702 29 -93.3634 30 -93.3634 31 -93.3634 32 -93.3634 33 -74.5319 34 -74.5318 35 -74.5319 36 -74.5318 37 -74.5879 38 -74.5880 39 -74.5879 40 -74.5880 41 -74.6709 42 -74.6710 43 -74.6709 44 -74.6710 45 -74.8095 46 -74.8094 47 -74.8095 48 -74.8094 49 -74.6692 50 -74.6692 51 -74.6692 52 -74.6692 53 -74.6004 54 -74.6004 55 -74.6004 56 -74.6004 57 -74.7081 58 -74.7081 59 -74.7081 60 -74.7081 61 -74.2709 62 -74.2709 63 -74.2709 64 -74.2709 65 -75.9280 66 -75.9280 67 -75.0314 68 -75.0314 69 -75.3038 70 -75.3038 71 -75.3038 72 -75.3038 73 -74.9789 74 -74.9789 75 -74.9789 76 -74.9789 77 -75.1708 78 -75.1708 79 -75.1708 80 -75.1708 81 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0.006634 11.86593 5.44403 0.03241 0.019652 0.066393 0.006634 7.05413 5.44403 9.32497 -0.019652 0.066393 -0.006634 3.96785 -0.00000 2.52625 0.006194 -0.000000 0.014682 14.95221 -0.00000 6.83113 -0.006194 0.000000 -0.014682 2.06880 -0.00000 5.68104 -0.022084 0.000000 -0.009487 16.85126 -0.00000 3.67634 0.022084 -0.000000 0.009487 23.33368 6.40268 1.02409 0.020992 0.000244 -0.013461 15.43408 6.40268 8.10126 -0.020992 0.000244 0.013461 5.51023 1.77494 8.21727 -0.020992 -0.000244 0.013461 13.40983 1.77494 1.14011 0.020992 -0.000244 -0.013461 20.38228 3.77758 8.56751 0.013997 0.029417 -0.021742 18.38548 3.77758 0.55784 -0.013997 0.029417 0.021742 8.46163 4.40004 0.67386 -0.013997 -0.029417 0.021742 10.45843 4.40004 8.68352 0.013997 -0.029417 -0.021742 20.89732 4.33129 3.77050 0.023835 -0.014864 0.013606 17.87045 4.33129 5.35485 -0.023835 -0.014864 -0.013606 7.94660 3.84633 5.47086 -0.023835 0.014864 -0.013606 10.97347 3.84633 3.88652 0.023835 0.014864 0.013606 20.72370 5.13739 6.05294 0.006038 0.016060 0.038310 18.04407 5.13739 3.07241 -0.006038 0.016060 -0.038310 8.12021 3.04023 3.18842 -0.006038 -0.016060 -0.038310 10.79985 3.04023 6.16895 0.006038 -0.016060 0.038310 20.85364 6.73095 4.18608 -0.024978 -0.002528 0.023227 17.91412 6.73095 4.93928 0.024978 -0.002528 -0.023227 7.99027 1.44667 5.05529 0.024978 0.002528 -0.023227 10.92979 1.44667 4.30209 -0.024978 0.002528 0.023227 20.34844 1.38333 9.08408 0.014014 0.061936 0.023728 18.41933 1.38333 0.04127 -0.014014 0.061936 -0.023728 8.49548 6.79429 0.15729 -0.014014 -0.061936 -0.023728 10.42458 6.79429 9.20009 0.014014 -0.061936 0.023728 21.27878 3.04349 1.29053 0.012601 -0.013451 -0.002211 17.48898 3.04349 7.83482 -0.012601 -0.013451 0.002211 7.56513 5.13413 7.95084 -0.012601 0.013451 0.002211 11.35493 5.13413 1.40654 0.012601 0.013451 -0.002211 22.78544 5.45716 4.81867 -0.021919 -0.028171 0.004783 15.98233 5.45716 4.30669 0.021919 -0.028171 -0.004783 6.05847 2.72046 4.42270 0.021919 0.028171 -0.004783 12.86159 2.72046 4.93468 -0.021919 0.028171 0.004783 3.41488 2.68737 0.14037 -0.058070 0.041986 -0.025438 15.50518 2.68737 9.21701 0.058070 0.041986 0.025438 25.42904 5.49025 9.10100 0.058070 -0.041986 0.025438 13.33873 5.49025 0.02435 -0.058070 -0.041986 -0.025438 0.83003 -0.00000 2.39128 0.012133 -0.000000 0.032353 18.09004 -0.00000 6.96610 -0.012133 0.000000 -0.032353 9.87692 -0.00000 6.68157 0.071347 -0.000000 0.016250 9.04314 -0.00000 2.67581 -0.071347 0.000000 -0.016250 3.64226 2.79487 6.15034 0.028125 -0.010374 0.044931 15.27780 2.79487 3.20704 -0.028125 -0.010374 -0.044931 25.20165 5.38275 3.09103 -0.028125 0.010374 -0.044931 13.56612 5.38275 6.03432 0.028125 0.010374 0.044931 20.32365 5.89985 1.45999 -0.040569 -0.025923 -0.023650 18.44412 5.89985 7.66536 0.040569 -0.025923 0.023650 8.52027 2.27777 7.78137 0.040569 0.025923 0.023650 10.39979 2.27777 1.57601 -0.040569 0.025923 -0.023650 19.59342 2.22003 6.15962 0.063960 -0.089781 -0.017698 19.17435 2.22003 2.96574 -0.063960 -0.089781 0.017698 9.25050 5.95759 3.08175 -0.063960 0.089781 0.017698 9.66957 5.95759 6.27563 0.063960 0.089781 -0.017698 3.61255 3.03051 3.21120 -0.023779 0.029420 -0.016827 15.30751 3.03051 6.14618 0.023779 0.029420 0.016827 25.23137 5.14711 6.03017 0.023779 -0.029420 0.016827 13.53640 5.14711 3.09519 -0.023779 -0.029420 -0.016827 12.15314 -0.00000 7.95461 -0.064386 0.000000 -0.043930 6.76693 -0.00000 1.40277 0.064386 -0.000000 0.043930 1.79915 -0.00000 2.17022 0.009089 -0.000000 0.026466 17.12091 -0.00000 7.18716 -0.009089 0.000000 -0.026466 0.86176 -0.00000 3.37631 0.064248 -0.000000 0.028913 18.05830 -0.00000 5.98107 -0.064248 0.000000 -0.028913 10.78854 -0.00000 7.10217 0.003083 0.000000 -0.023622 8.13153 -0.00000 2.25521 -0.003083 -0.000000 0.023622 9.26990 -0.00000 7.44071 -0.011169 -0.000000 0.003019 9.65017 -0.00000 1.91667 0.011169 0.000000 -0.003019 4.26866 2.45779 6.86595 -0.038074 0.019582 -0.023175 14.65141 2.45779 2.49143 0.038074 0.019582 0.023175 24.57526 5.71983 2.37542 0.038074 -0.019582 0.023175 14.19251 5.71983 6.74994 -0.038074 -0.019582 -0.023175 3.09174 2.02082 5.88622 -0.039102 0.002179 0.000777 15.82833 2.02082 3.47116 0.039102 0.002179 -0.000777 25.75218 6.15680 3.35515 0.039102 -0.002179 -0.000777 13.01559 6.15680 5.77020 -0.039102 -0.002179 0.000777 21.23249 5.88117 1.07141 0.054665 0.000612 -0.039054 17.53528 5.88117 8.05394 -0.054665 0.000612 0.039054 7.61143 2.29645 8.16995 -0.054665 -0.000612 0.039054 11.30864 2.29645 1.18742 0.054665 -0.000612 -0.039054 20.46357 6.35021 2.32465 -0.023736 0.056868 0.041064 18.30420 6.35021 6.80070 0.023736 0.056868 -0.041064 8.38035 1.82741 6.91672 0.023736 -0.056868 -0.041064 10.53972 1.82741 2.44066 -0.023736 -0.056868 0.041064 20.41383 1.78883 5.83832 -0.043072 0.033455 0.017018 18.35394 1.78883 3.28703 0.043072 0.033455 -0.017018 8.43008 6.38879 3.40304 0.043072 -0.033455 -0.017018 10.48998 6.38879 5.95434 -0.043072 -0.033455 0.017018 19.10512 1.52904 6.66008 -0.006911 0.006393 0.007367 19.66265 1.52904 2.46527 0.006911 0.006393 -0.007367 9.73880 6.64858 2.58128 0.006911 -0.006393 -0.007367 9.18126 6.64858 6.77610 -0.006911 -0.006393 0.007367 3.74211 2.05833 3.09309 0.022006 -0.043280 0.023668 15.17795 2.05833 6.26428 -0.022006 -0.043280 -0.023668 25.10180 6.11929 6.14827 -0.022006 0.043280 -0.023668 13.66596 6.11929 2.97708 0.022006 0.043280 0.023668 22.61384 3.22123 2.50100 -0.014006 0.015861 -0.019555 16.15393 3.22123 6.62435 0.014006 0.015861 0.019555 6.23007 4.95639 6.74037 0.014006 -0.015861 0.019555 12.68999 4.95639 2.61701 -0.014006 -0.015861 -0.019555 13.09260 -0.00000 7.63972 0.049123 0.000000 -0.012549 5.82747 -0.00000 1.71766 -0.049123 -0.000000 0.012549 12.15538 -0.00000 8.93544 0.005537 -0.000000 0.056101 6.76468 -0.00000 0.42193 -0.005537 0.000000 -0.056101 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7524800198 eV energy without entropy= -676.7524800198 energy(sigma->0) = -676.75248002 d Force = 0.3508198E-02[ 0.210E-02, 0.492E-02] d Energy = 0.4236736E-02-0.729E-03 d Force = 0.2838855E+01[ 0.285E+01, 0.282E+01] d Ewald = 0.2654293E+01 0.185E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004237 1 .order -0.003926 -0.005341 -0.002510 (g-gl).g = 0.336E-01 g.g = 0.351E-01 gl.gl = 0.228E-01 g(Force) = 0.326E-01 g(Stress)= 0.249E-02 ortho = 0.773E-03 gamma = 1.47446 trial = 0.14742 opt step = 0.27810 (harmonic = 0.27810) maximal distance =0.02082536 next E = -676.753281 (d E = -0.00504) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4458748E-03 (-0.1587516E+00) number of electron 560.0000016 magnetization augmentation part 35.1166713 magnetization free energy = -0.676752085748E+03 energy without entropy= -0.676752085748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2870924E-02 (-0.3399389E-02) number of electron 560.0000016 magnetization augmentation part 35.1149428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 0.9726 free energy = -0.676754956672E+03 energy without entropy= -0.676754956672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2689742E-03 (-0.6577748E-04) number of electron 560.0000016 magnetization augmentation part 35.1153962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 0.9888 2.0485 free energy = -0.676754687697E+03 energy without entropy= -0.676754687697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2020022E-04 (-0.5578575E-04) number of electron 560.0000016 magnetization augmentation part 35.1153962 magnetization free energy = -0.676754667497E+03 energy without entropy= -0.676754667497E+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 -35.6502 2 -35.6502 3 -35.2843 4 -35.2843 5 -35.2061 6 -35.2061 7 -35.2061 8 -35.2061 9 -39.2933 10 -40.0396 11 -39.1958 12 -39.1958 13 -39.1275 14 -39.1275 15 -39.1275 16 -39.1275 17 -95.1409 18 -95.1409 19 -95.1409 20 -95.1409 21 -94.9605 22 -94.9605 23 -94.9605 24 -94.9605 25 -93.9578 26 -93.9578 27 -93.7768 28 -93.7768 29 -93.3630 30 -93.3630 31 -93.3630 32 -93.3630 33 -74.5262 34 -74.5261 35 -74.5262 36 -74.5261 37 -74.5838 38 -74.5838 39 -74.5838 40 -74.5838 41 -74.6681 42 -74.6681 43 -74.6681 44 -74.6681 45 -74.8178 46 -74.8178 47 -74.8178 48 -74.8178 49 -74.6701 50 -74.6701 51 -74.6701 52 -74.6701 53 -74.6001 54 -74.6001 55 -74.6001 56 -74.6001 57 -74.7146 58 -74.7146 59 -74.7146 60 -74.7146 61 -74.2754 62 -74.2754 63 -74.2754 64 -74.2754 65 -75.9211 66 -75.9211 67 -75.0227 68 -75.0227 69 -75.3031 70 -75.3031 71 -75.3031 72 -75.3031 73 -74.9743 74 -74.9744 75 -74.9743 76 -74.9744 77 -75.1656 78 -75.1656 79 -75.1656 80 -75.1656 81 -75.1740 82 -75.1740 83 -75.1740 84 -75.1740 85 -75.0972 86 -75.0972 87 -39.1115 88 -39.1115 89 -39.5306 90 -39.5306 91 -38.0515 92 -38.0515 93 -39.1056 94 -39.1056 95 -38.3355 96 -38.3356 97 -38.3355 98 -38.3356 99 -38.9078 100 -38.9079 101 -38.9078 102 -38.9079 103 -38.3480 104 -38.3480 105 -38.3480 106 -38.3480 107 -38.6313 108 -38.6312 109 -38.6313 110 -38.6312 111 -38.8354 112 -38.8353 113 -38.8354 114 -38.8353 115 -38.7813 116 -38.7813 117 -38.7813 118 -38.7813 119 -38.6931 120 -38.6931 121 -38.6931 122 -38.6931 123 -38.4022 124 -38.4022 125 -38.4022 126 -38.4022 127 -38.5916 128 -38.5916 129 -38.7297 130 -38.7297 E-fermi : -0.3558 XC(G=0): -8.4504 alpha+bet : -7.5777 Fermi energy: -0.3557854219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3664 2.00000 2 -28.3664 2.00000 3 -28.0144 2.00000 4 -28.0144 2.00000 5 -27.9321 2.00000 6 -27.9321 2.00000 7 -27.9248 2.00000 8 -27.9248 2.00000 9 -23.5498 2.00000 10 -23.5420 2.00000 11 -23.4904 2.00000 12 -23.4883 2.00000 13 -23.3326 2.00000 14 -23.3243 2.00000 15 -23.2762 2.00000 16 -23.2696 2.00000 17 -20.6076 2.00000 18 -20.6002 2.00000 19 -20.0082 2.00000 20 -19.9891 2.00000 21 -19.9787 2.00000 22 -19.9783 2.00000 23 -19.8917 2.00000 24 -19.8815 2.00000 25 -19.8700 2.00000 26 -19.8602 2.00000 27 -19.8427 2.00000 28 -19.8288 2.00000 29 -19.8073 2.00000 30 -19.7717 2.00000 31 -19.7670 2.00000 32 -19.7580 2.00000 33 -19.7399 2.00000 34 -19.7327 2.00000 35 -19.7258 2.00000 36 -19.7254 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0.036812 0.000254 -0.034338 20.47413 6.34721 2.32619 -0.038214 0.035070 -0.001571 18.29457 6.34721 6.79723 0.038214 0.035070 0.001571 8.37021 1.82819 6.91438 0.038214 -0.035070 0.001571 10.54976 1.82819 2.44334 -0.038214 -0.035070 -0.001571 20.41331 1.78734 5.83728 -0.015004 0.021381 0.006072 18.35539 1.78734 3.28614 0.015004 0.021381 -0.006072 8.43103 6.38806 3.40329 0.015004 -0.021381 -0.006072 10.48894 6.38806 5.95443 -0.015004 -0.021381 0.006072 19.10342 1.52786 6.65639 -0.007972 0.003034 0.007129 19.66528 1.52786 2.46703 0.007972 0.003034 -0.007129 9.74091 6.64754 2.58418 0.007972 -0.003034 -0.007129 9.17906 6.64754 6.77354 -0.007972 -0.003034 0.007129 3.74233 2.05775 3.09241 0.021134 -0.023341 0.027680 15.17763 2.05775 6.26532 -0.021134 -0.023341 -0.027680 25.10200 6.11765 6.14817 -0.021134 0.023341 -0.027680 13.66670 6.11765 2.97525 0.021134 0.023341 0.027680 22.61561 3.22170 2.49904 -0.005996 0.014200 -0.014854 16.15309 3.22170 6.62438 0.005996 0.014200 0.014854 6.22872 4.95369 6.74153 0.005996 -0.014200 0.014854 12.69125 4.95369 2.61619 -0.005996 -0.014200 -0.014854 13.09339 -0.00000 7.64214 0.031730 0.000000 -0.010463 5.82658 -0.00000 1.71558 -0.031730 -0.000000 0.010463 12.15560 -0.00000 8.93754 0.001712 -0.000000 0.032541 6.76437 -0.00000 0.42018 -0.001712 0.000000 -0.032541 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7546674972 eV energy without entropy= -676.7546674972 energy(sigma->0) = -676.75466750 d Force = 0.1169018E-02[ 0.475E-03, 0.186E-02] d Energy = 0.2187477E-02-0.102E-02 d Force = 0.2540666E+01[ 0.255E+01, 0.253E+01] d Ewald = 0.2378975E+01 0.162E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1046984E-01 (-0.6319189E+00) number of electron 560.0000023 magnetization augmentation part 35.1099385 magnetization free energy = -0.676744217853E+03 energy without entropy= -0.676744217853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1130856E-01 (-0.1336543E-01) number of electron 560.0000022 magnetization augmentation part 35.1068189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 0.9654 free energy = -0.676755526410E+03 energy without entropy= -0.676755526410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1082046E-02 (-0.2559518E-03) number of electron 560.0000022 magnetization augmentation part 35.1072643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 0.9935 2.0457 free energy = -0.676754444364E+03 energy without entropy= -0.676754444364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1097369E-03 (-0.2174965E-03) number of electron 560.0000022 magnetization augmentation part 35.1082727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 2.2347 1.0247 1.0247 free energy = -0.676754334627E+03 energy without entropy= -0.676754334627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1284796E-05 (-0.3529045E-04) number of electron 560.0000022 magnetization augmentation part 35.1082727 magnetization free energy = -0.676754333342E+03 energy without entropy= -0.676754333342E+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 -35.6611 2 -35.6611 3 -35.2884 4 -35.2884 5 -35.2100 6 -35.2100 7 -35.2100 8 -35.2100 9 -39.2990 10 -40.0425 11 -39.1949 12 -39.1950 13 -39.1217 14 -39.1218 15 -39.1217 16 -39.1218 17 -95.1445 18 -95.1445 19 -95.1445 20 -95.1445 21 -94.9611 22 -94.9611 23 -94.9611 24 -94.9611 25 -93.9671 26 -93.9671 27 -93.7902 28 -93.7902 29 -93.3627 30 -93.3626 31 -93.3627 32 -93.3626 33 -74.5168 34 -74.5168 35 -74.5168 36 -74.5168 37 -74.5772 38 -74.5773 39 -74.5772 40 -74.5773 41 -74.6607 42 -74.6607 43 -74.6607 44 -74.6607 45 -74.8360 46 -74.8360 47 -74.8360 48 -74.8360 49 -74.6712 50 -74.6712 51 -74.6712 52 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-------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3623164E-02 (-0.2884954E+00) number of electron 560.0000018 magnetization augmentation part 35.1121264 magnetization free energy = -0.676750711463E+03 energy without entropy= -0.676750711463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5136254E-02 (-0.6115002E-02) number of electron 560.0000018 magnetization augmentation part 35.1148719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.676755847717E+03 energy without entropy= -0.676755847717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5283065E-03 (-0.1181644E-03) number of electron 560.0000018 magnetization augmentation part 35.1137309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 0.9990 2.0056 free energy = -0.676755319411E+03 energy without entropy= -0.676755319411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6721463E-04 (-0.1019620E-03) number of electron 560.0000018 magnetization augmentation part 35.1127365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2160 1.0144 1.0144 free energy = -0.676755252196E+03 energy without entropy= -0.676755252196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1054235E-05 (-0.1543430E-04) number of electron 560.0000018 magnetization augmentation part 35.1127365 magnetization free energy = -0.676755253250E+03 energy without entropy= -0.676755253250E+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 -35.6567 2 -35.6567 3 -35.2874 4 -35.2874 5 -35.2086 6 -35.2086 7 -35.2086 8 -35.2086 9 -39.2936 10 -40.0393 11 -39.1965 12 -39.1966 13 -39.1241 14 -39.1241 15 -39.1241 16 -39.1241 17 -95.1413 18 -95.1413 19 -95.1413 20 -95.1413 21 -94.9603 22 -94.9603 23 -94.9603 24 -94.9603 25 -93.9612 26 -93.9612 27 -93.7818 28 -93.7818 29 -93.3633 30 -93.3633 31 -93.3633 32 -93.3633 33 -74.5243 34 -74.5243 35 -74.5243 36 -74.5243 37 -74.5829 38 -74.5829 39 -74.5829 40 -74.5829 41 -74.6642 42 -74.6642 43 -74.6642 44 -74.6642 45 -74.8235 46 -74.8235 47 -74.8235 48 -74.8235 49 -74.6694 50 -74.6695 51 -74.6694 52 -74.6695 53 -74.5994 54 -74.5993 55 -74.5994 56 -74.5993 57 -74.7185 58 -74.7185 59 -74.7185 60 -74.7185 61 -74.2769 62 -74.2769 63 -74.2769 64 -74.2769 65 -75.9117 66 -75.9117 67 -75.0157 68 -75.0157 69 -75.3028 70 -75.3028 71 -75.3028 72 -75.3028 73 -74.9660 74 -74.9660 75 -74.9660 76 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311 7.7159 0.00000 312 7.7588 0.00000 313 7.7635 0.00000 314 7.8039 0.00000 315 7.8453 0.00000 316 7.8991 0.00000 317 7.9016 0.00000 318 7.9065 0.00000 319 7.9169 0.00000 320 7.9352 0.00000 321 7.9489 0.00000 322 7.9910 0.00000 323 8.0518 0.00000 324 8.0890 0.00000 325 8.1076 0.00000 326 8.1321 0.00000 327 8.1656 0.00000 328 8.1926 0.00000 329 8.2166 0.00000 330 8.3124 0.00000 331 8.3496 0.00000 332 8.3546 0.00000 333 8.3712 0.00000 334 8.3732 0.00000 335 8.4625 0.00000 336 8.4926 0.00000 337 8.5051 0.00000 338 8.5195 0.00000 339 8.5389 0.00000 340 8.5563 0.00000 341 8.5809 0.00000 342 8.5961 0.00000 343 8.5999 0.00000 344 8.6075 0.00000 345 8.7208 0.00000 346 8.7564 0.00000 347 8.7625 0.00000 348 8.7631 0.00000 349 8.8018 0.00000 350 8.8755 0.00000 351 8.9150 0.00000 352 8.9221 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3728 2.00000 2 -28.3728 2.00000 3 -28.0174 2.00000 4 -28.0174 2.00000 5 -27.9345 2.00000 6 -27.9345 2.00000 7 -27.9272 2.00000 8 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-0.00000 0.41904 0.000894 0.000000 -0.016722 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7552532502 eV energy without entropy= -676.7552532502 energy(sigma->0) = -676.75525325 d Force = 0.1251267E-02[-0.175E-03, 0.268E-02] d Energy = 0.9199079E-03 0.331E-03 d Force =-0.3496588E+01[-0.348E+01,-0.352E+01] d Ewald =-0.3280207E+01-0.216E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8844073E-03 (-0.5495782E-01) number of electron 560.0000020 magnetization augmentation part 35.1113914 magnetization free energy = -0.676754367789E+03 energy without entropy= -0.676754367789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9604759E-03 (-0.1146692E-02) number of electron 560.0000020 magnetization augmentation part 35.1103519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.676755328265E+03 energy without entropy= -0.676755328265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1008052E-03 (-0.2174271E-04) number of electron 560.0000020 magnetization augmentation part 35.1105835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 0.9994 2.0333 free energy = -0.676755227459E+03 energy without entropy= -0.676755227459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.1510949E-04 (-0.1973862E-04) number of electron 560.0000020 magnetization augmentation part 35.1105835 magnetization free energy = -0.676755212350E+03 energy without entropy= -0.676755212350E+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 -35.6583 2 -35.6583 3 -35.2878 4 -35.2878 5 -35.2091 6 -35.2091 7 -35.2091 8 -35.2091 9 -39.2958 10 -40.0410 11 -39.1959 12 -39.1959 13 -39.1231 14 -39.1231 15 -39.1231 16 -39.1231 17 -95.1429 18 -95.1429 19 -95.1429 20 -95.1429 21 -94.9607 22 -94.9607 23 -94.9607 24 -94.9607 25 -93.9638 26 -93.9638 27 -93.7854 28 -93.7854 29 -93.3630 30 -93.3630 31 -93.3630 32 -93.3630 33 -74.5197 34 -74.5197 35 -74.5197 36 -74.5197 37 -74.5792 38 -74.5792 39 -74.5792 40 -74.5792 41 -74.6636 42 -74.6636 43 -74.6636 44 -74.6636 45 -74.8282 46 -74.8282 47 -74.8282 48 -74.8282 49 -74.6709 50 -74.6709 51 -74.6709 52 -74.6709 53 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0.755E-14 0.000E+00 -.201E-10 -.778E-11 0.209E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33074 -0.00000 3.90895 0.015415 0.000000 -0.012816 5.58912 -0.00000 5.44920 -0.015415 -0.000000 0.012816 2.89862 -0.00000 8.81590 -0.031090 -0.000000 0.013521 16.02124 -0.00000 0.54225 0.031090 0.000000 -0.013521 22.89051 4.99305 7.85933 -0.009248 -0.000199 -0.000608 15.87935 4.99305 1.26170 0.009248 -0.000199 0.000608 5.95434 3.17959 1.38026 0.009248 0.000199 0.000608 12.96551 3.17959 7.97790 -0.009248 0.000199 -0.000608 9.45993 -0.00000 4.67908 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49743 4.08632 4.73836 -0.000000 -0.000000 0.000000 14.42243 4.08632 4.61980 -0.000000 -0.000000 0.000000 19.62081 4.05745 2.15898 -0.017493 0.024827 -0.042245 19.14905 4.05745 6.96205 0.017493 0.024827 0.042245 9.22405 4.11520 7.08061 0.017493 -0.024827 0.042245 9.69581 4.11520 2.27754 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-0.009961 -0.000000 0.007849 12.15587 -0.00000 8.94015 -0.003114 -0.000000 0.003413 6.76398 -0.00000 0.41801 0.003114 0.000000 -0.003413 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7552123499 eV energy without entropy= -676.7552123499 energy(sigma->0) = -676.75521235 d Force =-0.3174196E-03[-0.712E-03, 0.768E-04] d Energy =-0.4090029E-04-0.277E-03 d Force = 0.1519705E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1425613E+01 0.941E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3179299E-03 (-0.2503123E-01) number of electron 560.0000019 magnetization augmentation part 35.1120421 magnetization free energy = -0.676754909529E+03 energy without entropy= -0.676754909529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4434220E-03 (-0.5236255E-03) number of electron 560.0000019 magnetization augmentation part 35.1127586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 0.9413 free energy = -0.676755352951E+03 energy without entropy= -0.676755352951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4630673E-04 (-0.8626837E-05) number of electron 560.0000019 magnetization augmentation part 35.1127586 magnetization free energy = -0.676755306645E+03 energy without entropy= -0.676755306645E+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 -35.6575 2 -35.6575 3 -35.2875 4 -35.2875 5 -35.2089 6 -35.2089 7 -35.2089 8 -35.2089 9 -39.2947 10 -40.0398 11 -39.1962 12 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0.030844 15.17737 2.05726 6.26618 -0.020604 -0.006480 -0.030844 25.10216 6.11628 6.14808 -0.020604 0.006480 -0.030844 13.66732 6.11628 2.97372 0.020604 0.006480 0.030844 22.61709 3.22210 2.49740 0.000883 0.013066 -0.011051 16.15239 3.22210 6.62440 -0.000883 0.013066 0.011051 6.22759 4.95144 6.74251 -0.000883 -0.013066 0.011051 12.69230 4.95144 2.61551 0.000883 -0.013066 -0.011051 13.09405 -0.00000 7.64417 0.016515 0.000000 -0.008155 5.82585 -0.00000 1.71384 -0.016515 -0.000000 0.008155 12.15579 -0.00000 8.93931 -0.001517 -0.000000 0.012441 6.76411 -0.00000 0.41871 0.001517 0.000000 -0.012441 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7553066448 eV energy without entropy= -676.7553066447 energy(sigma->0) = -676.75530664 d Force = 0.2808904E-03[ 0.799E-04, 0.482E-03] d Energy = 0.9429488E-04 0.187E-03 d Force =-0.1030130E+01[-0.103E+01,-0.103E+01] d Ewald =-0.9662273E+00-0.639E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1819338E-02 (-0.5076381E-01) number of electron 560.0000020 magnetization augmentation part 35.1189536 magnetization free energy = -0.676757172289E+03 energy without entropy= -0.676757172289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8524681E-03 (-0.1217135E-02) number of electron 560.0000020 magnetization augmentation part 35.1132987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.676758024757E+03 energy without entropy= -0.676758024757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1238208E-03 (-0.2551280E-04) number of electron 560.0000020 magnetization augmentation part 35.1132778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0799 1.7391 free energy = -0.676757900936E+03 energy without entropy= -0.676757900936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.2739116E-04 (-0.1701809E-04) number of electron 560.0000020 magnetization augmentation part 35.1132778 magnetization free energy = -0.676757873545E+03 energy without entropy= -0.676757873545E+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 -35.6579 2 -35.6579 3 -35.2894 4 -35.2894 5 -35.2092 6 -35.2092 7 -35.2092 8 -35.2092 9 -39.2923 10 -40.0515 11 -39.1990 12 -39.1990 13 -39.1280 14 -39.1280 15 -39.1280 16 -39.1280 17 -95.1424 18 -95.1424 19 -95.1424 20 -95.1424 21 -94.9605 22 -94.9605 23 -94.9605 24 -94.9605 25 -93.9638 26 -93.9638 27 -93.7845 28 -93.7845 29 -93.3612 30 -93.3612 31 -93.3612 32 -93.3612 33 -74.5238 34 -74.5238 35 -74.5238 36 -74.5238 37 -74.5872 38 -74.5872 39 -74.5872 40 -74.5872 41 -74.6641 42 -74.6641 43 -74.6641 44 -74.6641 45 -74.8240 46 -74.8239 47 -74.8240 48 -74.8239 49 -74.6792 50 -74.6792 51 -74.6792 52 -74.6792 53 -74.5978 54 -74.5977 55 -74.5978 56 -74.5977 57 -74.7197 58 -74.7197 59 -74.7197 60 -74.7197 61 -74.2754 62 -74.2754 63 -74.2754 64 -74.2754 65 -75.9120 66 -75.9120 67 -75.0079 68 -75.0079 69 -75.3066 70 -75.3066 71 -75.3066 72 -75.3066 73 -74.9678 74 -74.9678 75 -74.9678 76 -74.9678 77 -75.1617 78 -75.1617 79 -75.1617 80 -75.1617 81 -75.1789 82 -75.1789 83 -75.1789 84 -75.1789 85 -75.0889 86 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7.05467 5.44013 9.33002 0.018599 -0.018367 0.011325 3.97184 -0.00000 2.52477 0.000994 -0.000000 0.017886 14.94976 -0.00000 6.83463 -0.000994 0.000000 -0.017886 2.06390 -0.00000 5.67732 -0.018238 0.000000 -0.013582 16.85771 -0.00000 3.68208 0.018238 -0.000000 0.013582 23.34287 6.39978 1.01787 0.023426 -0.005710 -0.008840 15.43029 6.39978 8.10495 -0.023426 -0.005710 0.008840 5.50451 1.77255 8.22324 -0.023426 0.005710 0.008840 13.41709 1.77255 1.13616 0.023426 0.005710 -0.008840 20.38064 3.77744 8.56874 0.039613 -0.011134 0.020134 18.39252 3.77744 0.55407 -0.039613 -0.011134 -0.020134 8.46674 4.39489 0.67237 -0.039613 0.011134 -0.020134 10.45486 4.39489 8.68704 0.039613 0.011134 0.020134 20.90159 4.32372 3.77045 0.028008 -0.006422 0.002412 17.87157 4.32372 5.35237 -0.028008 -0.006422 -0.002412 7.94579 3.84862 5.47066 -0.028008 0.006422 -0.002412 10.97581 3.84862 3.88874 0.028008 0.006422 0.002412 20.72457 5.13480 6.05010 0.022399 0.031889 0.019369 18.04858 5.13480 3.07272 -0.022399 0.031889 -0.019369 8.12281 3.03754 3.19101 -0.022399 -0.031889 -0.019369 10.79880 3.03754 6.16839 0.022399 -0.031889 0.019369 20.85579 6.72493 4.17915 -0.005602 -0.011136 0.023712 17.91736 6.72493 4.94366 0.005602 -0.011136 -0.023712 7.99159 1.44741 5.06196 0.005602 0.011136 -0.023712 10.93002 1.44741 4.29745 -0.005602 0.011136 0.023712 20.34879 1.38297 9.08649 -0.002460 0.020925 0.014483 18.42437 1.38297 0.03633 0.002460 0.020925 -0.014483 8.49859 6.78937 0.15462 0.002460 -0.020925 -0.014483 10.42301 6.78937 9.20478 -0.002460 -0.020925 0.014483 21.28391 3.04250 1.28596 0.010275 -0.012189 -0.002135 17.48924 3.04250 7.83686 -0.010275 -0.012189 0.002135 7.56347 5.12984 7.95515 -0.010275 0.012189 0.002135 11.35814 5.12984 1.40425 0.010275 0.012189 -0.002135 22.78816 5.45202 4.81789 -0.015283 -0.007374 0.001287 15.98500 5.45202 4.30493 0.015283 -0.007374 -0.001287 6.05922 2.72031 4.42322 0.015283 0.007374 -0.001287 12.86238 2.72031 4.93618 -0.015283 0.007374 0.001287 3.41333 2.68586 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9.67197 5.95457 6.27823 -0.009729 0.028290 0.011692 3.61515 3.03034 3.21105 -0.027520 -0.013141 -0.033828 15.30645 3.03034 6.14835 0.027520 -0.013141 0.033828 25.23223 5.14200 6.03006 0.027520 0.013141 0.033828 13.54093 5.14200 3.09276 -0.027520 0.013141 -0.033828 12.15424 -0.00000 7.95907 0.006693 -0.000000 0.014211 6.76736 -0.00000 1.40033 -0.006693 0.000000 -0.014211 1.80081 -0.00000 2.17623 -0.008599 -0.000000 0.024046 17.12079 -0.00000 7.18318 0.008599 0.000000 -0.024046 0.87739 -0.00000 3.39161 0.054572 -0.000000 0.019741 18.04422 -0.00000 5.96779 -0.054572 0.000000 -0.019741 10.79318 -0.00000 7.10181 0.050462 -0.000000 0.001979 8.12843 -0.00000 2.25760 -0.050462 0.000000 -0.001979 9.27541 -0.00000 7.43977 0.001717 0.000000 -0.019146 9.64619 -0.00000 1.91963 -0.001717 -0.000000 0.019146 4.26464 2.45418 6.86752 -0.028706 0.013708 -0.014562 14.65697 2.45418 2.49188 0.028706 0.013708 0.014562 24.58274 5.71816 2.37359 0.028706 -0.013708 0.014562 14.19041 5.71816 6.74923 -0.028706 -0.013708 -0.014562 3.08805 2.01627 5.88649 -0.009806 0.040830 0.011921 15.83355 2.01627 3.47292 0.009806 0.040830 -0.011921 25.75933 6.15607 3.35462 0.009806 -0.040830 -0.011921 13.01383 6.15607 5.76819 -0.009806 -0.040830 0.011921 21.23655 5.87558 1.06057 0.000120 0.001571 -0.017017 17.53660 5.87558 8.06225 -0.000120 0.001571 0.017017 7.61083 2.29676 8.18054 -0.000120 -0.001571 0.017017 11.31078 2.29676 1.17886 0.000120 -0.001571 -0.017017 20.48916 6.34332 2.32873 -0.049972 0.021491 -0.031999 18.28400 6.34332 6.79408 0.049972 0.021491 0.031999 8.35822 1.82902 6.91237 0.049972 -0.021491 0.031999 10.56338 1.82902 2.44703 -0.049972 -0.021491 -0.031999 20.41444 1.78545 5.83696 0.028923 -0.003053 -0.010429 18.35872 1.78545 3.28586 -0.028923 -0.003053 0.010429 8.43294 6.38689 3.40415 -0.028923 0.003053 0.010429 10.48866 6.38689 5.95525 0.028923 0.003053 -0.010429 19.10278 1.52627 6.65267 -0.012375 -0.011475 0.010087 19.67038 1.52627 2.47015 0.012375 -0.011475 -0.010087 9.74460 6.64606 2.58844 0.012375 0.011475 -0.010087 9.17700 6.64606 6.77096 -0.012375 0.011475 0.010087 3.74322 2.05688 3.09210 0.016347 0.003798 0.029940 15.17839 2.05688 6.26730 -0.016347 0.003798 -0.029940 25.10416 6.11545 6.14901 -0.016347 -0.003798 -0.029940 13.66899 6.11545 2.97381 0.016347 -0.003798 0.029940 22.61973 3.22240 2.49733 -0.005757 0.010437 -0.016500 16.15343 3.22240 6.62549 0.005757 0.010437 0.016500 6.22765 4.94994 6.74378 0.005757 -0.010437 0.016500 12.69395 4.94994 2.61562 -0.005757 -0.010437 -0.016500 13.09584 -0.00000 7.64617 -0.005769 0.000000 -0.003938 5.82577 -0.00000 1.71323 0.005769 -0.000000 0.003938 12.15711 -0.00000 8.94138 -0.004175 0.000000 -0.005308 6.76449 -0.00000 0.41802 0.004175 -0.000000 0.005308 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7578735452 eV energy without entropy= -676.7578735452 energy(sigma->0) = -676.75787355 d Force = 0.2206688E-02[ 0.171E-02, 0.271E-02] d Energy = 0.2566900E-02-0.360E-03 d Force =-0.1232173E+01[-0.123E+01,-0.123E+01] d Ewald =-0.1957482E+01 0.725E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002567 1 .order -0.002486 -0.002966 -0.002006 (g-gl).g = 0.112E-01 g.g = 0.152E-01 gl.gl = 0.351E-01 g(Force) = 0.143E-01 g(Stress)= 0.829E-03 ortho = 0.527E-04 gamma = 0.32009 trial = 0.19545 opt step = 0.60342 (harmonic = 0.60342) maximal distance =0.01298600 next E = -676.759886 (d E = -0.00458) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3712370E-03 (-0.2183033E+00) number of electron 560.0000022 magnetization augmentation part 35.1283653 magnetization free energy = -0.676757529699E+03 energy without entropy= -0.676757529699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3407503E-02 (-0.5082024E-02) number of electron 560.0000022 magnetization augmentation part 35.1162964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 1.0096 free energy = -0.676760937202E+03 energy without entropy= -0.676760937202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4940534E-03 (-0.1106848E-03) number of electron 560.0000022 magnetization augmentation part 35.1164788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 1.0784 1.7741 free energy = -0.676760443149E+03 energy without entropy= -0.676760443149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8800583E-04 (-0.7191105E-04) number of electron 560.0000022 magnetization augmentation part 35.1164788 magnetization free energy = -0.676760355143E+03 energy without entropy= -0.676760355143E+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 -35.6598 2 -35.6598 3 -35.2938 4 -35.2938 5 -35.2102 6 -35.2102 7 -35.2102 8 -35.2102 9 -39.2867 10 -40.0767 11 -39.2049 12 -39.2049 13 -39.1369 14 -39.1369 15 -39.1369 16 -39.1369 17 -95.1437 18 -95.1437 19 -95.1437 20 -95.1437 21 -94.9614 22 -94.9614 23 -94.9614 24 -94.9614 25 -93.9675 26 -93.9675 27 -93.7885 28 -93.7885 29 -93.3568 30 -93.3568 31 -93.3568 32 -93.3568 33 -74.5261 34 -74.5261 35 -74.5261 36 -74.5261 37 -74.5992 38 -74.5992 39 -74.5992 40 -74.5992 41 -74.6650 42 -74.6650 43 -74.6650 44 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-38.4123 126 -38.4124 127 -38.5562 128 -38.5562 129 -38.6949 130 -38.6949 E-fermi : -0.3622 XC(G=0): -8.4481 alpha+bet : -7.5743 Fermi energy: -0.3622371325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3759 2.00000 2 -28.3759 2.00000 3 -28.0239 2.00000 4 -28.0239 2.00000 5 -27.9360 2.00000 6 -27.9360 2.00000 7 -27.9288 2.00000 8 -27.9288 2.00000 9 -23.5531 2.00000 10 -23.5454 2.00000 11 -23.4939 2.00000 12 -23.4918 2.00000 13 -23.3459 2.00000 14 -23.3374 2.00000 15 -23.2891 2.00000 16 -23.2824 2.00000 17 -20.6070 2.00000 18 -20.5997 2.00000 19 -20.0000 2.00000 20 -19.9922 2.00000 21 -19.9734 2.00000 22 -19.9628 2.00000 23 -19.9066 2.00000 24 -19.9025 2.00000 25 -19.8840 2.00000 26 -19.8674 2.00000 27 -19.8444 2.00000 28 -19.8314 2.00000 29 -19.8143 2.00000 30 -19.7766 2.00000 31 -19.7765 2.00000 32 -19.7664 2.00000 33 -19.7285 2.00000 34 -19.7176 2.00000 35 -19.7110 2.00000 36 -19.7065 2.00000 37 -19.4547 2.00000 38 -19.4168 2.00000 39 -19.3642 2.00000 40 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0.019166 -0.005251 0.028002 12.69740 4.94682 2.61587 -0.019166 -0.005251 -0.028002 13.09958 -0.00000 7.65034 -0.053083 -0.000000 0.005596 5.82560 -0.00000 1.71196 0.053083 0.000000 -0.005596 12.15988 -0.00000 8.94572 -0.009614 0.000000 -0.042777 6.76529 -0.00000 0.41659 0.009614 -0.000000 0.042777 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7603551432 eV energy without entropy= -676.7603551432 energy(sigma->0) = -676.76035514 d Force = 0.1499334E-02[-0.566E-03, 0.356E-02] d Energy = 0.2481598E-02-0.982E-03 d Force =-0.2567503E+01[-0.256E+01,-0.257E+01] d Ewald =-0.4078976E+01 0.151E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2750272E-02 (-0.9035135E-01) number of electron 560.0000025 magnetization augmentation part 35.1314276 magnetization free energy = -0.676763193421E+03 energy without entropy= -0.676763193421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9728356E-03 (-0.2150287E-02) number of electron 560.0000025 magnetization augmentation part 35.1173323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 1.0247 free energy = -0.676764166257E+03 energy without entropy= -0.676764166257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2072817E-03 (-0.5151411E-04) number of electron 560.0000025 magnetization augmentation part 35.1165640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 1.0429 1.8295 free energy = -0.676763958975E+03 energy without entropy= -0.676763958975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.4171416E-04 (-0.3237736E-04) number of electron 560.0000025 magnetization augmentation part 35.1165640 magnetization free energy = -0.676763917261E+03 energy without entropy= -0.676763917261E+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 -35.6642 2 -35.6642 3 -35.2963 4 -35.2963 5 -35.2137 6 -35.2137 7 -35.2137 8 -35.2137 9 -39.2906 10 -40.0782 11 -39.2118 12 -39.2118 13 -39.1444 14 -39.1444 15 -39.1444 16 -39.1444 17 -95.1459 18 -95.1459 19 -95.1459 20 -95.1459 21 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13.34215 5.48216 0.01711 -0.003431 -0.034032 -0.028788 0.83820 -0.00000 2.41903 0.008326 -0.000000 0.032741 18.09154 -0.00000 6.94727 -0.008326 0.000000 -0.032741 9.89248 -0.00000 6.68380 0.026675 0.000000 -0.003224 9.03727 -0.00000 2.68250 -0.026675 -0.000000 0.003224 3.64228 2.78550 6.15209 -0.015901 0.041357 -0.022385 15.28747 2.78550 3.21421 0.015901 0.041357 0.022385 25.21741 5.38301 3.09604 0.015901 -0.041357 0.022385 13.57223 5.38301 6.03392 -0.015901 -0.041357 -0.022385 20.34509 5.89781 1.46729 0.047016 -0.007800 -0.016746 18.44455 5.89781 7.66267 -0.047016 -0.007800 0.016746 8.51461 2.27071 7.78085 -0.047016 0.007800 0.016746 10.41514 2.27071 1.58546 0.047016 0.007800 -0.016746 19.60713 2.21511 6.16545 -0.015249 0.027421 0.012417 19.18251 2.21511 2.96451 0.015249 0.027421 -0.012417 9.25257 5.95341 3.08269 0.015249 -0.027421 -0.012417 9.67718 5.95341 6.28362 -0.015249 -0.027421 0.012417 3.61753 3.02970 3.21110 -0.001696 -0.004739 -0.010455 15.31222 3.02970 6.15521 0.001696 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3.35909 0.032075 0.006843 -0.004489 13.01705 6.15393 5.77087 -0.032075 0.006843 0.004489 21.24569 5.87166 1.05645 -0.022402 0.009836 0.008955 17.54396 5.87166 8.07351 0.022402 0.009836 -0.008955 7.61401 2.29685 8.19169 0.022402 -0.009836 -0.008955 11.31574 2.29685 1.17462 -0.022402 -0.009836 0.008955 20.51122 6.33920 2.33445 -0.042360 0.032298 -0.017453 18.27842 6.33920 6.79551 0.042360 0.032298 0.017453 8.34847 1.82932 6.91368 0.042360 -0.032298 0.017453 10.58128 1.82932 2.45262 -0.042360 -0.032298 -0.017453 20.42277 1.78300 5.84058 0.033614 -0.017778 -0.009613 18.36687 1.78300 3.28938 -0.033614 -0.017778 0.009613 8.43693 6.38551 3.40755 -0.033614 0.017778 0.009613 10.49282 6.38551 5.95876 0.033614 0.017778 -0.009613 19.10741 1.52395 6.65283 -0.017326 -0.038936 0.013787 19.68223 1.52395 2.47713 0.017326 -0.038936 -0.013787 9.75228 6.64456 2.59531 0.017326 0.038936 -0.013787 9.17746 6.64456 6.77100 -0.017326 0.038936 0.013787 3.74619 2.05595 3.09388 0.003432 0.012697 0.021670 15.18356 2.05595 6.27243 -0.003432 0.012697 -0.021670 25.11351 6.11256 6.15425 -0.003432 -0.012697 -0.021670 13.67613 6.11256 2.97571 0.003432 -0.012697 0.021670 22.63055 3.22349 2.49874 -0.011516 -0.003181 -0.024204 16.15909 3.22349 6.63122 0.011516 -0.003181 0.024204 6.22915 4.94502 6.74940 0.011516 0.003181 0.024204 12.70060 4.94502 2.61691 -0.011516 0.003181 -0.024204 13.10299 -0.00000 7.65455 -0.042418 -0.000000 0.002510 5.82676 -0.00000 1.71176 0.042418 0.000000 -0.002510 12.16322 -0.00000 8.94954 -0.008960 0.000000 -0.028843 6.76653 -0.00000 0.41677 0.008960 -0.000000 0.028843 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7639172609 eV energy without entropy= -676.7639172609 energy(sigma->0) = -676.76391726 d Force = 0.2645264E-02[ 0.215E-02, 0.314E-02] d Energy = 0.3562118E-02-0.917E-03 d Force =-0.1154045E+01[-0.115E+01,-0.116E+01] d Ewald =-0.3293319E+01 0.214E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003562 1 .order -0.003251 -0.003792 -0.002711 (g-gl).g = 0.160E-01 g.g = 0.169E-01 gl.gl = 0.152E-01 g(Force) = 0.153E-01 g(Stress)= 0.153E-02 ortho =-0.117E-03 gamma = 1.05602 trial = 0.22625 opt step = 0.79397 (harmonic = 0.79397) maximal distance =0.01815359 next E = -676.767008 (d E = -0.00665) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4819517E-03 (-0.5680457E+00) number of electron 560.0000036 magnetization augmentation part 35.1511802 magnetization free energy = -0.676763477023E+03 energy without entropy= -0.676763477023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5984008E-02 (-0.1325829E-01) number of electron 560.0000036 magnetization augmentation part 35.1162692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 1.0319 free energy = -0.676769461032E+03 energy without entropy= -0.676769461032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1363000E-02 (-0.3218171E-03) number of electron 560.0000036 magnetization augmentation part 35.1135542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 1.0539 1.8220 free energy = -0.676768098032E+03 energy without entropy= -0.676768098032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2826023E-03 (-0.1933090E-03) number of electron 560.0000036 magnetization augmentation part 35.1199802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.1383 0.9759 0.9759 free energy = -0.676767815430E+03 energy without entropy= -0.676767815430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3383095E-05 (-0.2902677E-04) number of electron 560.0000036 magnetization augmentation part 35.1199802 magnetization free energy = -0.676767812046E+03 energy without entropy= -0.676767812046E+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 -35.6775 2 -35.6775 3 -35.2994 4 -35.2994 5 -35.2239 6 -35.2239 7 -35.2239 8 -35.2239 9 -39.3077 10 -40.0704 11 -39.2297 12 -39.2297 13 -39.1619 14 -39.1619 15 -39.1619 16 -39.1619 17 -95.1526 18 -95.1525 19 -95.1526 20 -95.1525 21 -94.9656 22 -94.9656 23 -94.9656 24 -94.9656 25 -93.9675 26 -93.9675 27 -93.8022 28 -93.8022 29 -93.3558 30 -93.3558 31 -93.3558 32 -93.3558 33 -74.5507 34 -74.5507 35 -74.5507 36 -74.5507 37 -74.5895 38 -74.5895 39 -74.5895 40 -74.5895 41 -74.6843 42 -74.6843 43 -74.6843 44 -74.6843 45 -74.8406 46 -74.8406 47 -74.8406 48 -74.8406 49 -74.6767 50 -74.6767 51 -74.6767 52 -74.6767 53 -74.6045 54 -74.6045 55 -74.6045 56 -74.6045 57 -74.7275 58 -74.7275 59 -74.7275 60 -74.7275 61 -74.2778 62 -74.2778 63 -74.2778 64 -74.2778 65 -75.8866 66 -75.8866 67 -74.9906 68 -74.9906 69 -75.3314 70 -75.3314 71 -75.3314 72 -75.3314 73 -74.9913 74 -74.9913 75 -74.9913 76 -74.9913 77 -75.1428 78 -75.1428 79 -75.1428 80 -75.1428 81 -75.1888 82 -75.1888 83 -75.1888 84 -75.1888 85 -75.0906 86 -75.0906 87 -39.1264 88 -39.1264 89 -39.4692 90 -39.4692 91 -38.0135 92 -38.0135 93 -39.0690 94 -39.0690 95 -38.3977 96 -38.3977 97 -38.3977 98 -38.3977 99 -38.9539 100 -38.9541 101 -38.9539 102 -38.9541 103 -38.3756 104 -38.3756 105 -38.3756 106 -38.3756 107 -38.6246 108 -38.6246 109 -38.6246 110 -38.6246 111 -38.8122 112 -38.8122 113 -38.8122 114 -38.8122 115 -38.7576 116 -38.7577 117 -38.7576 118 -38.7577 119 -38.7051 120 -38.7051 121 -38.7051 122 -38.7051 123 -38.4129 124 -38.4129 125 -38.4129 126 -38.4129 127 -38.5719 128 -38.5719 129 -38.7125 130 -38.7125 E-fermi : -0.2537 XC(G=0): -8.4421 alpha+bet : -7.5645 Fermi energy: -0.2537458401 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3935 2.00000 2 -28.3935 2.00000 3 -28.0295 2.00000 4 -28.0294 2.00000 5 -27.9496 2.00000 6 -27.9496 2.00000 7 -27.9425 2.00000 8 -27.9424 2.00000 9 -23.5567 2.00000 10 -23.5490 2.00000 11 -23.4980 2.00000 12 -23.4959 2.00000 13 -23.3576 2.00000 14 -23.3494 2.00000 15 -23.3013 2.00000 16 -23.2948 2.00000 17 -20.5851 2.00000 18 -20.5780 2.00000 19 -20.0143 2.00000 20 -20.0081 2.00000 21 -19.9765 2.00000 22 -19.9654 2.00000 23 -19.9251 2.00000 24 -19.9241 2.00000 25 -19.8563 2.00000 26 -19.8463 2.00000 27 -19.8430 2.00000 28 -19.8325 2.00000 29 -19.7892 2.00000 30 -19.7784 2.00000 31 -19.7696 2.00000 32 -19.7582 2.00000 33 -19.7497 2.00000 34 -19.7359 2.00000 35 -19.7276 2.00000 36 -19.7260 2.00000 37 -19.4572 2.00000 38 -19.4211 2.00000 39 -19.3708 2.00000 40 -19.3642 2.00000 41 -19.3325 2.00000 42 -19.3288 2.00000 43 -19.3140 2.00000 44 -19.3137 2.00000 45 -19.3080 2.00000 46 -19.3015 2.00000 47 -19.2652 2.00000 48 -19.2404 2.00000 49 -19.2383 2.00000 50 -19.2212 2.00000 51 -19.1941 2.00000 52 -19.1816 2.00000 53 -19.1781 2.00000 54 -19.1581 2.00000 55 -19.1155 2.00000 56 -19.0948 2.00000 57 -19.0877 2.00000 58 -19.0864 2.00000 59 -19.0578 2.00000 60 -19.0299 2.00000 61 -19.0004 2.00000 62 -18.9764 2.00000 63 -13.6009 2.00000 64 -13.5996 2.00000 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-7.6809 2.00000 116 -7.6724 2.00000 117 -7.6649 2.00000 118 -7.5949 2.00000 119 -7.5449 2.00000 120 -7.5364 2.00000 121 -7.4507 2.00000 122 -7.4211 2.00000 123 -7.4001 2.00000 124 -7.2548 2.00000 125 -7.2309 2.00000 126 -7.1806 2.00000 127 -7.1673 2.00000 128 -7.1032 2.00000 129 -6.9788 2.00000 130 -6.9630 2.00000 131 -6.8250 2.00000 132 -6.8147 2.00000 133 -6.8080 2.00000 134 -6.7700 2.00000 135 -6.7483 2.00000 136 -6.7046 2.00000 137 -6.6312 2.00000 138 -6.5831 2.00000 139 -6.5672 2.00000 140 -6.4957 2.00000 141 -6.4668 2.00000 142 -6.4208 2.00000 143 -6.3376 2.00000 144 -6.3363 2.00000 145 -6.1937 2.00000 146 -6.1629 2.00000 147 -6.0066 2.00000 148 -5.9526 2.00000 149 -5.5527 2.00000 150 -5.4979 2.00000 151 -5.4937 2.00000 152 -5.4719 2.00000 153 -5.3841 2.00000 154 -5.3823 2.00000 155 -5.1615 2.00000 156 -5.0892 2.00000 157 -5.0727 2.00000 158 -4.8914 2.00000 159 -4.8669 2.00000 160 -4.8189 2.00000 161 -4.7436 2.00000 162 -4.6575 2.00000 163 -4.6259 2.00000 164 -4.5520 2.00000 165 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5.71509 6.75822 0.018030 0.039292 0.047930 3.08695 2.01323 5.89276 -0.049482 -0.044834 -0.001462 15.85428 2.01323 3.48358 0.049482 -0.044834 0.001462 25.78955 6.15197 3.36670 0.049482 0.044834 0.001462 13.02221 6.15197 5.77588 -0.049482 0.044834 -0.001462 21.25664 5.86831 1.05552 0.030302 0.017024 0.005364 17.55512 5.86831 8.08706 -0.030302 0.017024 -0.005364 7.61985 2.29689 8.20394 -0.030302 -0.017024 -0.005364 11.32138 2.29689 1.17240 0.030302 -0.017024 0.005364 20.53417 6.33608 2.34222 -0.028357 0.034494 -0.014220 18.27759 6.33608 6.80036 0.028357 0.034494 0.014220 8.34233 1.82912 6.91724 0.028357 -0.034494 0.014220 10.59890 1.82912 2.45910 -0.028357 -0.034494 -0.014220 20.43548 1.78020 5.84680 -0.063500 0.021973 0.031842 18.37629 1.78020 3.29578 0.063500 0.021973 -0.031842 8.44102 6.38500 3.41267 0.063500 -0.021973 -0.031842 10.50021 6.38500 5.96368 -0.063500 -0.021973 0.031842 19.11499 1.52123 6.65653 -0.011694 -0.046993 0.007799 19.69677 1.52123 2.48605 0.011694 -0.046993 -0.007799 9.76150 6.64398 2.60294 0.011694 0.046993 -0.007799 9.17973 6.64398 6.77341 -0.011694 0.046993 0.007799 3.75000 2.05557 3.09690 -0.007489 -0.016958 0.007384 15.19123 2.05557 6.27944 0.007489 -0.016958 -0.007384 25.12650 6.10963 6.16256 0.007489 0.016958 -0.007384 13.68527 6.10963 2.98002 -0.007489 0.016958 0.007384 22.64390 3.22469 2.50265 0.007190 -0.024974 -0.014346 16.16786 3.22469 6.63994 -0.007190 -0.024974 0.014346 6.23260 4.94051 6.75682 -0.007190 0.024974 0.014346 12.70863 4.94051 2.61953 0.007190 0.024974 -0.014346 13.11157 -0.00000 7.66510 -0.013593 0.000000 -0.005493 5.82966 -0.00000 1.71124 0.013593 -0.000000 0.005493 12.17159 -0.00000 8.95912 -0.006875 -0.000000 0.006290 6.76964 -0.00000 0.41722 0.006875 0.000000 -0.006290 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7678120464 eV energy without entropy= -676.7678120464 energy(sigma->0) = -676.76781205 d Force = 0.2391345E-02[-0.611E-03, 0.539E-02] d Energy = 0.3894786E-02-0.150E-02 d Force =-0.2890850E+01[-0.288E+01,-0.290E+01] d Ewald =-0.8245913E+01 0.536E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2164211E-02 (-0.1336664E+00) number of electron 560.0000047 magnetization augmentation part 35.1319831 magnetization free energy = -0.676769979640E+03 energy without entropy= -0.676769979640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1509780E-02 (-0.3086705E-02) number of electron 560.0000047 magnetization augmentation part 35.1146938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 1.0445 free energy = -0.676771489420E+03 energy without entropy= -0.676771489420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3377930E-03 (-0.7410617E-04) number of electron 560.0000047 magnetization augmentation part 35.1129083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0419 1.8688 free energy = -0.676771151627E+03 energy without entropy= -0.676771151627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6049329E-04 (-0.4635405E-04) number of electron 560.0000047 magnetization augmentation part 35.1129083 magnetization free energy = -0.676771091134E+03 energy without entropy= -0.676771091134E+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 -35.6846 2 -35.6846 3 -35.3050 4 -35.3050 5 -35.2268 6 -35.2268 7 -35.2268 8 -35.2268 9 -39.3142 10 -40.0807 11 -39.2347 12 -39.2347 13 -39.1675 14 -39.1675 15 -39.1675 16 -39.1675 17 -95.1540 18 -95.1540 19 -95.1540 20 -95.1540 21 -94.9708 22 -94.9708 23 -94.9708 24 -94.9708 25 -93.9708 26 -93.9708 27 -93.8080 28 -93.8080 29 -93.3579 30 -93.3578 31 -93.3579 32 -93.3578 33 -74.5459 34 -74.5459 35 -74.5459 36 -74.5459 37 -74.5933 38 -74.5933 39 -74.5933 40 -74.5933 41 -74.6817 42 -74.6817 43 -74.6817 44 -74.6817 45 -74.8435 46 -74.8435 47 -74.8435 48 -74.8435 49 -74.6880 50 -74.6880 51 -74.6880 52 -74.6880 53 -74.6104 54 -74.6103 55 -74.6104 56 -74.6103 57 -74.7299 58 -74.7299 59 -74.7299 60 -74.7299 61 -74.2824 62 -74.2824 63 -74.2824 64 -74.2824 65 -75.8861 66 -75.8861 67 -74.9906 68 -74.9906 69 -75.3323 70 -75.3322 71 -75.3323 72 -75.3322 73 -74.9990 74 -74.9990 75 -74.9990 76 -74.9990 77 -75.1378 78 -75.1378 79 -75.1378 80 -75.1378 81 -75.1905 82 -75.1906 83 -75.1905 84 -75.1906 85 -75.0920 86 -75.0920 87 -39.1200 88 -39.1200 89 -39.4587 90 -39.4587 91 -38.0204 92 -38.0204 93 -39.0627 94 -39.0627 95 -38.3898 96 -38.3898 97 -38.3898 98 -38.3898 99 -38.9455 100 -38.9456 101 -38.9455 102 -38.9456 103 -38.3867 104 -38.3866 105 -38.3867 106 -38.3866 107 -38.6271 108 -38.6271 109 -38.6271 110 -38.6271 111 -38.8118 112 -38.8118 113 -38.8118 114 -38.8118 115 -38.7395 116 -38.7395 117 -38.7395 118 -38.7395 119 -38.7041 120 -38.7040 121 -38.7041 122 -38.7040 123 -38.4140 124 -38.4140 125 -38.4140 126 -38.4140 127 -38.5789 128 -38.5789 129 -38.7162 130 -38.7162 E-fermi : -0.2598 XC(G=0): -8.4401 alpha+bet : -7.5609 Fermi energy: -0.2597674412 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4003 2.00000 2 -28.4003 2.00000 3 -28.0347 2.00000 4 -28.0346 2.00000 5 -27.9523 2.00000 6 -27.9523 2.00000 7 -27.9452 2.00000 8 -27.9451 2.00000 9 -23.5570 2.00000 10 -23.5493 2.00000 11 -23.4985 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7.7864 0.00000 314 7.8084 0.00000 315 7.8246 0.00000 316 7.8798 0.00000 317 7.8888 0.00000 318 7.8919 0.00000 319 7.9073 0.00000 320 7.9139 0.00000 321 7.9371 0.00000 322 7.9780 0.00000 323 8.0321 0.00000 324 8.0826 0.00000 325 8.0913 0.00000 326 8.1193 0.00000 327 8.1484 0.00000 328 8.1739 0.00000 329 8.2083 0.00000 330 8.2938 0.00000 331 8.3285 0.00000 332 8.3295 0.00000 333 8.3475 0.00000 334 8.3537 0.00000 335 8.4529 0.00000 336 8.4768 0.00000 337 8.4801 0.00000 338 8.5129 0.00000 339 8.5235 0.00000 340 8.5300 0.00000 341 8.5672 0.00000 342 8.5708 0.00000 343 8.5786 0.00000 344 8.5826 0.00000 345 8.7075 0.00000 346 8.7331 0.00000 347 8.7523 0.00000 348 8.7549 0.00000 349 8.7919 0.00000 350 8.8511 0.00000 351 8.9011 0.00000 352 8.9272 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4003 2.00000 2 -28.4003 2.00000 3 -28.0347 2.00000 4 -28.0347 2.00000 5 -27.9523 2.00000 6 -27.9523 2.00000 7 -27.9451 2.00000 8 -27.9451 2.00000 9 -23.5561 2.00000 10 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0.015328 0.029147 18.38266 1.77908 3.29931 0.055223 0.015328 -0.029147 8.44429 6.38431 3.41515 0.055223 -0.015328 -0.029147 10.50391 6.38431 5.96689 -0.055223 -0.015328 0.029147 19.11993 1.51942 6.65932 0.011216 -0.019860 -0.017288 19.70502 1.51942 2.49104 -0.011216 -0.019860 0.017288 9.76665 6.64397 2.60688 -0.011216 0.019860 0.017288 9.18155 6.64397 6.77516 0.011216 0.019860 -0.017288 3.75207 2.05515 3.09861 -0.013733 -0.004213 0.005373 15.19613 2.05515 6.28343 0.013733 -0.004213 -0.005373 25.13451 6.10825 6.16759 0.013733 0.004213 -0.005373 13.69044 6.10825 2.98277 -0.013733 0.004213 0.005373 22.65175 3.22487 2.50538 0.014126 -0.030818 -0.010314 16.17320 3.22487 6.64498 -0.014126 -0.030818 0.010314 6.23483 4.93852 6.76082 -0.014126 0.030818 0.010314 12.71337 4.93852 2.62122 0.014126 0.030818 -0.010314 13.11660 -0.00000 7.67068 0.004163 0.000000 -0.009050 5.83160 -0.00000 1.71136 -0.004163 -0.000000 0.009050 12.17659 -0.00000 8.96436 -0.004102 -0.000000 0.014094 6.77162 -0.00000 0.41768 0.004102 0.000000 -0.014094 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7710911341 eV energy without entropy= -676.7710911341 energy(sigma->0) = -676.77109113 d Force = 0.2662880E-02[ 0.181E-02, 0.351E-02] d Energy = 0.3279088E-02-0.616E-03 d Force = 0.7283874E+00[ 0.731E+00, 0.725E+00] d Ewald =-0.1924733E+01 0.265E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003279 1 .order -0.003068 -0.004074 -0.002062 (g-gl).g = 0.204E-01 g.g = 0.180E-01 gl.gl = 0.169E-01 g(Force) = 0.174E-01 g(Stress)= 0.560E-03 ortho = 0.596E-03 gamma = 1.20647 trial = 0.21785 opt step = 0.44116 (harmonic = 0.44116) maximal distance =0.01299570 next E = -676.771937 (d E = -0.00412) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5993736E-03 (-0.1407668E+00) number of electron 560.0000056 magnetization augmentation part 35.1271601 magnetization free energy = -0.676771751001E+03 energy without entropy= -0.676771751001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1524153E-02 (-0.3232801E-02) number of electron 560.0000056 magnetization augmentation part 35.1097689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 1.0508 free energy = -0.676773275154E+03 energy without entropy= -0.676773275154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3630236E-03 (-0.8063308E-04) number of electron 560.0000056 magnetization augmentation part 35.1080176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 1.0402 1.8595 free energy = -0.676772912131E+03 energy without entropy= -0.676772912131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6497784E-04 (-0.4957525E-04) number of electron 560.0000056 magnetization augmentation part 35.1080176 magnetization free energy = -0.676772847153E+03 energy without entropy= -0.676772847153E+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 -35.6907 2 -35.6907 3 -35.3114 4 -35.3114 5 -35.2283 6 -35.2283 7 -35.2283 8 -35.2283 9 -39.3195 10 -40.0950 11 -39.2389 12 -39.2389 13 -39.1730 14 -39.1730 15 -39.1730 16 -39.1730 17 -95.1546 18 -95.1545 19 -95.1546 20 -95.1545 21 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329 8.2058 0.00000 330 8.2893 0.00000 331 8.3230 0.00000 332 8.3240 0.00000 333 8.3406 0.00000 334 8.3462 0.00000 335 8.4469 0.00000 336 8.4712 0.00000 337 8.4744 0.00000 338 8.5126 0.00000 339 8.5163 0.00000 340 8.5235 0.00000 341 8.5599 0.00000 342 8.5641 0.00000 343 8.5741 0.00000 344 8.5751 0.00000 345 8.7013 0.00000 346 8.7258 0.00000 347 8.7478 0.00000 348 8.7504 0.00000 349 8.7875 0.00000 350 8.8463 0.00000 351 8.8958 0.00000 352 8.9191 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4061 2.00000 2 -28.4061 2.00000 3 -28.0410 2.00000 4 -28.0410 2.00000 5 -27.9537 2.00000 6 -27.9537 2.00000 7 -27.9466 2.00000 8 -27.9466 2.00000 9 -23.5555 2.00000 10 -23.5494 2.00000 11 -23.4988 2.00000 12 -23.4951 2.00000 13 -23.3584 2.00000 14 -23.3492 2.00000 15 -23.3013 2.00000 16 -23.2955 2.00000 17 -20.5748 2.00000 18 -20.5678 2.00000 19 -20.0019 2.00000 20 -19.9994 2.00000 21 -19.9782 2.00000 22 -19.9666 2.00000 23 -19.9100 2.00000 24 -19.9099 2.00000 25 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15.20116 2.05471 6.28751 0.020025 0.009100 -0.003226 25.14272 6.10682 6.17274 0.020025 -0.009100 -0.003226 13.69575 6.10682 2.98559 -0.020025 -0.009100 0.003226 22.65979 3.22506 2.50818 0.021735 -0.036631 -0.005901 16.17868 3.22506 6.65016 -0.021735 -0.036631 0.005901 6.23712 4.93648 6.76493 -0.021735 0.036631 0.005901 12.71823 4.93648 2.62295 0.021735 0.036631 -0.005901 13.12176 -0.00000 7.67639 0.022339 0.000000 -0.012573 5.83359 -0.00000 1.71148 -0.022339 -0.000000 0.012573 12.18171 -0.00000 8.96972 -0.001250 -0.000000 0.022626 6.77364 -0.00000 0.41815 0.001250 0.000000 -0.022626 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7728471527 eV energy without entropy= -676.7728471527 energy(sigma->0) = -676.77284715 d Force = 0.1209097E-02[ 0.559E-03, 0.186E-02] d Energy = 0.1756019E-02-0.547E-03 d Force = 0.7526918E+00[ 0.756E+00, 0.750E+00] d Ewald =-0.1964153E+01 0.272E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3630670E-04 (-0.1122578E-01) number of electron 560.0000058 magnetization augmentation part 35.1143071 magnetization free energy = -0.676772948437E+03 energy without entropy= -0.676772948437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1233758E-03 (-0.2646552E-03) number of electron 560.0000058 magnetization augmentation part 35.1096355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 1.0638 free energy = -0.676773071813E+03 energy without entropy= -0.676773071813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.2955487E-04 (-0.5852411E-05) number of electron 560.0000058 magnetization augmentation part 35.1096355 magnetization free energy = -0.676773042258E+03 energy without entropy= -0.676773042258E+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 -35.6933 2 -35.6933 3 -35.3145 4 -35.3145 5 -35.2296 6 -35.2296 7 -35.2296 8 -35.2296 9 -39.3204 10 -40.0988 11 -39.2398 12 -39.2398 13 -39.1743 14 -39.1743 15 -39.1743 16 -39.1743 17 -95.1561 18 -95.1561 19 -95.1561 20 -95.1561 21 -94.9789 22 -94.9789 23 -94.9789 24 -94.9789 25 -93.9770 26 -93.9770 27 -93.8183 28 -93.8183 29 -93.3607 30 -93.3607 31 -93.3607 32 -93.3607 33 -74.5437 34 -74.5437 35 -74.5437 36 -74.5437 37 -74.6015 38 -74.6015 39 -74.6015 40 -74.6015 41 -74.6779 42 -74.6779 43 -74.6779 44 -74.6779 45 -74.8431 46 -74.8431 47 -74.8431 48 -74.8431 49 -74.7019 50 -74.7019 51 -74.7019 52 -74.7019 53 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0.249E-13 -.155E-13 -.533E-14 -.258E-10 -.372E-10 -.183E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35644 -0.00000 3.92716 0.012223 0.000000 -0.016459 5.60093 -0.00000 5.46235 -0.012223 -0.000000 0.016459 2.90118 -0.00000 8.83842 -0.032138 -0.000000 0.011868 16.05618 -0.00000 0.55109 0.032138 0.000000 -0.011868 22.93547 4.98579 7.88762 -0.008015 0.000990 -0.001182 15.90680 4.98579 1.27296 0.008015 0.000990 0.001182 5.96434 3.17522 1.38742 0.008015 -0.000990 0.001182 12.99302 3.17522 8.00209 -0.008015 -0.000990 -0.001182 9.47868 -0.00000 4.69476 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.50745 4.08050 4.75199 0.000000 0.000000 -0.000000 14.44991 4.08050 4.63752 0.000000 0.000000 -0.000000 19.65595 4.05646 2.16822 -0.009685 -0.020409 0.016050 19.18632 4.05646 6.99236 0.009685 -0.020409 -0.016050 9.24386 4.10455 7.10683 0.009685 0.020409 -0.016050 9.71350 4.10455 2.28269 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-0.027325 -0.000000 0.013388 12.18316 -0.00000 8.97123 -0.000417 -0.000000 0.025028 6.77421 -0.00000 0.41828 0.000417 0.000000 -0.025028 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7730422581 eV energy without entropy= -676.7730422581 energy(sigma->0) = -676.77304226 d Force = 0.1865021E-03[ 0.216E-03, 0.157E-03] d Energy = 0.1951055E-03-0.860E-05 d Force = 0.2131149E+00[ 0.213E+00, 0.213E+00] d Ewald =-0.5509304E+00 0.764E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3418840E-03 (-0.4394153E-01) number of electron 560.0000062 magnetization augmentation part 35.1163210 magnetization free energy = -0.676772729929E+03 energy without entropy= -0.676772729929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4445662E-03 (-0.9893306E-03) number of electron 560.0000062 magnetization augmentation part 35.1067417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 1.0628 free energy = -0.676773174495E+03 energy without entropy= -0.676773174495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.1114626E-03 (-0.2511883E-04) number of electron 560.0000062 magnetization augmentation part 35.1057445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 1.0418 1.8790 free energy = -0.676773063033E+03 energy without entropy= -0.676773063033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2160242E-04 (-0.1539905E-04) number of electron 560.0000062 magnetization augmentation part 35.1057445 magnetization free energy = -0.676773041430E+03 energy without entropy= -0.676773041430E+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 -35.6958 2 -35.6958 3 -35.3179 4 -35.3179 5 -35.2293 6 -35.2293 7 -35.2293 8 -35.2293 9 -39.3231 10 -40.1080 11 -39.2420 12 -39.2420 13 -39.1774 14 -39.1774 15 -39.1774 16 -39.1774 17 -95.1549 18 -95.1549 19 -95.1549 20 -95.1549 21 -94.9814 22 -94.9814 23 -94.9814 24 -94.9814 25 -93.9784 26 -93.9784 27 -93.8212 28 -93.8212 29 -93.3609 30 -93.3609 31 -93.3609 32 -93.3609 33 -74.5409 34 -74.5409 35 -74.5409 36 -74.5409 37 -74.6020 38 -74.6020 39 -74.6020 40 -74.6020 41 -74.6750 42 -74.6751 43 -74.6750 44 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----------------------------------------------------------------------------------------------- 0.953E-10 -.114E-10 -.864E-10 -.513E-12 -.614E-13 0.355E-12 0.160E-13 0.933E-14 0.000E+00 0.643E-12 0.120E-10 0.127E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35921 -0.00000 3.92902 0.011534 0.000000 -0.016187 5.60218 -0.00000 5.46378 -0.011534 -0.000000 0.016187 2.90156 -0.00000 8.84060 -0.031704 -0.000000 0.011406 16.05983 -0.00000 0.55220 0.031704 0.000000 -0.011406 22.94018 4.98514 7.89073 -0.008386 0.000893 -0.002019 15.90969 4.98514 1.27433 0.008386 0.000893 0.002019 5.96545 3.17482 1.38820 0.008386 -0.000893 0.002019 12.99594 3.17482 8.00460 -0.008386 -0.000893 -0.002019 9.48069 -0.00000 4.69640 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.50857 4.07998 4.75333 -0.000000 0.000000 0.000000 14.45282 4.07998 4.63946 -0.000000 0.000000 0.000000 19.65957 4.05631 2.16949 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-0.028450 0.041417 0.001968 12.72233 4.93475 2.62441 0.028450 0.041417 -0.001968 13.12611 -0.00000 7.68122 0.037541 0.000000 -0.015425 5.83527 -0.00000 1.71158 -0.037541 -0.000000 0.015425 12.18604 -0.00000 8.97425 0.001207 -0.000000 0.029868 6.77534 -0.00000 0.41854 -0.001207 0.000000 -0.029868 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7730414302 eV energy without entropy= -676.7730414302 energy(sigma->0) = -676.77304143 d Force = 0.1405141E-03[-0.151E-03, 0.432E-03] d Energy =-0.8279603E-06 0.141E-03 d Force = 0.4274786E+00[ 0.428E+00, 0.427E+00] d Ewald =-0.1099840E+01 0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4231026E-04 (-0.1163580E-01) number of electron 560.0000060 magnetization augmentation part 35.1044174 magnetization free energy = -0.676773020722E+03 energy without entropy= -0.676773020722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1211157E-03 (-0.2667072E-03) number of electron 560.0000060 magnetization augmentation part 35.1097929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0280 1.0280 free energy = -0.676773141838E+03 energy without entropy= -0.676773141838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.3400052E-04 (-0.5867382E-05) number of electron 560.0000060 magnetization augmentation part 35.1097929 magnetization free energy = -0.676773107838E+03 energy without entropy= -0.676773107838E+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 -35.6937 2 -35.6937 3 -35.3161 4 -35.3161 5 -35.2280 6 -35.2280 7 -35.2280 8 -35.2280 9 -39.3206 10 -40.1048 11 -39.2404 12 -39.2404 13 -39.1757 14 -39.1757 15 -39.1757 16 -39.1757 17 -95.1542 18 -95.1542 19 -95.1542 20 -95.1542 21 -94.9800 22 -94.9800 23 -94.9800 24 -94.9800 25 -93.9776 26 -93.9776 27 -93.8189 28 -93.8189 29 -93.3604 30 -93.3604 31 -93.3604 32 -93.3604 33 -74.5428 34 -74.5428 35 -74.5428 36 -74.5428 37 -74.6011 38 -74.6011 39 -74.6011 40 -74.6011 41 -74.6755 42 -74.6755 43 -74.6755 44 -74.6755 45 -74.8430 46 -74.8429 47 -74.8430 48 -74.8429 49 -74.7067 50 -74.7067 51 -74.7067 52 -74.7067 53 -74.6223 54 -74.6223 55 -74.6223 56 -74.6223 57 -74.7303 58 -74.7303 59 -74.7303 60 -74.7303 61 -74.2878 62 -74.2878 63 -74.2878 64 -74.2878 65 -75.8805 66 -75.8805 67 -74.9891 68 -74.9891 69 -75.3324 70 -75.3323 71 -75.3324 72 -75.3323 73 -75.0061 74 -75.0061 75 -75.0061 76 -75.0061 77 -75.1298 78 -75.1298 79 -75.1298 80 -75.1298 81 -75.1932 82 -75.1932 83 -75.1932 84 -75.1932 85 -75.0916 86 -75.0916 87 -39.1127 88 -39.1127 89 -39.4430 90 -39.4430 91 -38.0292 92 -38.0292 93 -39.0511 94 -39.0511 95 -38.3766 96 -38.3766 97 -38.3766 98 -38.3766 99 -38.9296 100 -38.9298 101 -38.9296 102 -38.9298 103 -38.4025 104 -38.4024 105 -38.4025 106 -38.4024 107 -38.6275 108 -38.6275 109 -38.6275 110 -38.6275 111 -38.8117 112 -38.8117 113 -38.8117 114 -38.8117 115 -38.7106 116 -38.7107 117 -38.7106 118 -38.7107 119 -38.7010 120 -38.7010 121 -38.7010 122 -38.7010 123 -38.4172 124 -38.4172 125 -38.4172 126 -38.4172 127 -38.5889 128 -38.5889 129 -38.7201 130 -38.7201 E-fermi : -0.2693 XC(G=0): -8.4369 alpha+bet : -7.5552 Fermi energy: -0.2693392344 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4088 2.00000 2 -28.4088 2.00000 3 -28.0455 2.00000 4 -28.0454 2.00000 5 -27.9532 2.00000 6 -27.9532 2.00000 7 -27.9461 2.00000 8 -27.9461 2.00000 9 -23.5551 2.00000 10 -23.5474 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17.50719 5.37206 4.43382 0.007262 -0.024217 -0.047321 7.56386 2.78844 4.54799 0.007262 0.024217 -0.047321 11.39546 2.78844 4.84312 -0.007262 0.024217 0.047321 17.01848 2.73196 9.24238 0.007426 0.047527 0.060767 21.82749 2.73196 -0.07961 -0.007426 0.047527 -0.060767 11.88417 5.42855 0.03456 -0.007426 -0.047527 -0.060767 7.07516 5.42855 9.35655 0.007426 -0.047527 0.060767 3.98789 -0.00000 2.53141 -0.003509 -0.000000 0.021917 14.97143 -0.00000 6.85970 0.003509 0.000000 -0.021917 2.05888 -0.00000 5.67577 -0.004783 0.000000 -0.005470 16.90044 -0.00000 3.71534 0.004783 -0.000000 0.005470 23.39883 6.39169 1.02589 0.027954 -0.020591 0.009320 15.44714 6.39169 8.13687 -0.027954 -0.020591 -0.009320 5.50382 1.76881 8.25105 -0.027954 0.020591 -0.009320 13.45550 1.76881 1.14007 0.027954 0.020591 0.009320 20.41733 3.77747 8.60064 -0.012784 -0.006214 0.042111 18.42864 3.77747 0.56212 0.012784 -0.006214 -0.042111 8.48531 4.38303 0.67629 0.012784 0.006214 -0.042111 10.47401 4.38303 8.71482 -0.012784 0.006214 0.042111 20.94597 4.30590 3.79308 -0.022312 0.007117 0.007910 17.90001 4.30590 5.36968 0.022312 0.007117 -0.007910 7.95668 3.85460 5.48386 0.022312 -0.007117 -0.007910 11.00264 3.85460 3.90725 -0.022312 -0.007117 0.007910 20.76310 5.13317 6.07355 -0.002597 -0.016860 -0.021132 18.08288 5.13317 3.08921 0.002597 -0.016860 0.021132 8.13955 3.02733 3.20339 0.002597 0.016860 0.021132 10.81977 3.02733 6.18772 -0.002597 0.016860 -0.021132 20.89252 6.70883 4.19245 0.003288 0.008103 0.001379 17.95345 6.70883 4.97031 -0.003288 0.008103 -0.001379 8.01012 1.45167 5.08448 -0.003288 -0.008103 -0.001379 10.94920 1.45167 4.30663 0.003288 -0.008103 0.001379 20.38403 1.38305 9.12167 0.003698 -0.002164 0.012735 18.46195 1.38305 0.04109 -0.003698 -0.002164 -0.012735 8.51862 6.77745 0.15527 -0.003698 0.002164 -0.012735 10.44070 6.77745 9.23584 0.003698 0.002164 0.012735 21.32523 3.03920 1.29728 -0.028962 0.028135 0.012430 17.52075 3.03920 7.86548 0.028962 0.028135 -0.012430 7.57742 5.12130 7.97966 0.028962 -0.028135 -0.012430 11.38190 5.12130 1.41145 -0.028962 -0.028135 0.012430 22.82670 5.43995 4.84222 0.011361 0.007952 -0.010307 16.01928 5.43995 4.32055 -0.011361 0.007952 0.010307 6.07595 2.72055 4.43472 -0.011361 -0.007952 0.010307 12.88337 2.72055 4.95639 0.011361 -0.007952 -0.010307 3.41204 2.68958 0.12993 0.019020 0.003770 -0.008426 15.54728 2.68958 9.26118 -0.019020 0.003770 0.008426 25.49061 5.47092 9.14701 -0.019020 -0.003770 0.008426 13.35536 5.47092 0.01576 0.019020 -0.003770 -0.008426 0.84952 -0.00000 2.44877 0.055192 -0.000000 0.037443 18.10980 -0.00000 6.94234 -0.055192 0.000000 -0.037443 9.92036 -0.00000 6.69542 -0.003773 -0.000000 0.003207 9.03897 -0.00000 2.69569 0.003773 0.000000 -0.003207 3.64791 2.77895 6.15923 -0.000661 -0.015376 0.005721 15.31141 2.77895 3.23188 0.000661 -0.015376 -0.005721 25.25473 5.38155 3.11770 0.000661 0.015376 -0.005721 13.59124 5.38155 6.04506 -0.000661 0.015376 0.005721 20.38514 5.89570 1.48647 -0.050419 -0.015495 -0.006283 18.46084 5.89570 7.67629 0.050419 -0.015495 0.006283 8.51751 2.26480 7.79047 0.050419 0.015495 0.006283 10.44181 2.26480 1.60064 -0.050419 0.015495 -0.006283 19.63828 2.21129 6.18696 -0.023467 -0.031764 0.059906 19.20769 2.21129 2.97581 0.023467 -0.031764 -0.059906 9.26436 5.94921 3.08998 0.023467 0.031764 -0.059906 9.69496 5.94921 6.30113 -0.023467 0.031764 0.059906 3.62530 3.02864 3.21325 0.006442 0.034473 0.005463 15.33402 3.02864 6.17786 -0.006442 0.034473 -0.005463 25.27734 5.13186 6.06369 -0.006442 -0.034473 -0.005463 13.56863 5.13186 3.09907 0.006442 -0.034473 0.005463 12.18369 -0.00000 7.99109 -0.047402 0.000000 -0.017465 6.77563 -0.00000 1.40002 0.047402 -0.000000 0.017465 1.81018 -0.00000 2.19579 0.003626 -0.000000 0.003820 17.14914 -0.00000 7.19532 -0.003626 0.000000 -0.003820 0.92319 -0.00000 3.43321 0.029583 -0.000000 0.048989 18.03613 -0.00000 5.95790 -0.029583 0.000000 -0.048989 10.82989 -0.00000 7.11840 -0.014694 -0.000000 0.001051 8.12943 -0.00000 2.27271 0.014694 0.000000 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-0.00000 0.41841 -0.000535 0.000000 -0.027506 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7731078375 eV energy without entropy= -676.7731078375 energy(sigma->0) = -676.77310784 d Force =-0.3626222E-05[-0.846E-04, 0.773E-04] d Energy = 0.6640735E-04-0.700E-04 d Force =-0.2198717E+00[-0.220E+00,-0.220E+00] d Ewald = 0.5638696E+00-0.784E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1295874E-02 (-0.1142264E+00) number of electron 560.0000065 magnetization augmentation part 35.1124412 magnetization free energy = -0.676774437712E+03 energy without entropy= -0.676774437712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1936262E-02 (-0.2599389E-02) number of electron 560.0000065 magnetization augmentation part 35.1094985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 free energy = -0.676776373974E+03 energy without entropy= -0.676776373974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2647235E-03 (-0.5988108E-04) number of electron 560.0000065 magnetization augmentation part 35.1096237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 1.0933 1.6474 free energy = -0.676776109250E+03 energy without entropy= -0.676776109250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.6162285E-04 (-0.3620555E-04) number of electron 560.0000065 magnetization augmentation part 35.1096237 magnetization free energy = -0.676776047627E+03 energy without entropy= -0.676776047627E+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 -35.6952 2 -35.6952 3 -35.3185 4 -35.3185 5 -35.2292 6 -35.2292 7 -35.2292 8 -35.2292 9 -39.3178 10 -40.1107 11 -39.2400 12 -39.2400 13 -39.1779 14 -39.1779 15 -39.1779 16 -39.1779 17 -95.1528 18 -95.1528 19 -95.1528 20 -95.1528 21 -94.9824 22 -94.9824 23 -94.9824 24 -94.9824 25 -93.9791 26 -93.9791 27 -93.8235 28 -93.8235 29 -93.3610 30 -93.3610 31 -93.3610 32 -93.3610 33 -74.5480 34 -74.5480 35 -74.5480 36 -74.5480 37 -74.6007 38 -74.6007 39 -74.6007 40 -74.6007 41 -74.6790 42 -74.6790 43 -74.6790 44 -74.6790 45 -74.8375 46 -74.8374 47 -74.8375 48 -74.8374 49 -74.7130 50 -74.7130 51 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13.59483 5.38027 6.04665 0.001926 0.025081 0.016807 20.39154 5.89413 1.49064 -0.017980 -0.011854 -0.028692 18.46468 5.89413 7.67850 0.017980 -0.011854 0.028692 8.51904 2.26366 7.79143 0.017980 0.011854 0.028692 10.44590 2.26366 1.60357 -0.017980 0.011854 -0.028692 19.64402 2.20983 6.19159 -0.020823 0.015761 0.045078 19.21220 2.20983 2.97756 0.020823 0.015761 -0.045078 9.26656 5.94795 3.09048 0.020823 -0.015761 -0.045078 9.69839 5.94795 6.30452 -0.020823 -0.015761 0.045078 3.62693 3.02869 3.21334 0.019564 0.011233 0.012259 15.33801 3.02869 6.18166 -0.019564 0.011233 -0.012259 25.28365 5.12910 6.06873 -0.019564 -0.011233 -0.012259 13.57257 5.12910 3.10041 0.019564 -0.011233 0.012259 12.18764 -0.00000 7.99458 -0.025025 0.000000 -0.011024 6.77731 -0.00000 1.40042 0.025025 -0.000000 0.011024 1.81200 -0.00000 2.19808 0.003720 -0.000000 0.004112 17.15294 -0.00000 7.19692 -0.003720 0.000000 -0.004112 0.92998 -0.00000 3.43904 0.029688 -0.000000 0.047816 18.03497 -0.00000 5.95596 -0.029688 0.000000 -0.047816 10.83476 -0.00000 7.12005 0.003902 -0.000000 0.010999 8.13019 -0.00000 2.27495 -0.003902 0.000000 -0.010999 9.31225 -0.00000 7.45139 0.027321 0.000000 -0.018415 9.65270 -0.00000 1.94360 -0.027321 -0.000000 0.018415 4.26624 2.44460 6.88425 -0.032631 -0.005928 -0.018001 14.69871 2.44460 2.51075 0.032631 -0.005928 0.018001 24.64435 5.71319 2.39782 0.032631 0.005928 0.018001 14.21187 5.71319 6.77132 -0.032631 0.005928 -0.018001 3.08667 2.00933 5.89891 0.011956 0.034362 0.021651 15.87828 2.00933 3.49609 -0.011956 0.034362 -0.021651 25.82391 6.14846 3.38316 -0.011956 -0.034362 -0.021651 13.03231 6.14846 5.78598 0.011956 -0.034362 0.021651 21.28018 5.86236 1.05829 0.017410 0.022761 0.033566 17.57604 5.86236 8.11086 -0.017410 0.022761 -0.033566 7.63040 2.29543 8.22378 -0.017410 -0.022761 -0.033566 11.33455 2.29543 1.17121 0.017410 -0.022761 0.033566 20.57406 6.33103 2.35741 -0.022114 0.020112 -0.027360 18.28216 6.33103 6.81174 0.022114 0.020112 0.027360 8.33652 1.82676 6.92466 0.022114 -0.020112 0.027360 10.62843 1.82676 2.47033 -0.022114 -0.020112 -0.027360 20.45789 1.77610 5.86147 -0.019168 -0.006626 0.014828 18.39833 1.77610 3.30767 0.019168 -0.006626 -0.014828 8.45269 6.38169 3.42060 0.019168 0.006626 -0.014828 10.51226 6.38169 5.97440 -0.019168 0.006626 0.014828 19.13217 1.51504 6.66478 0.022285 -0.009224 -0.036902 19.72405 1.51504 2.50436 -0.022285 -0.009224 0.036902 9.77841 6.64275 2.61729 -0.022285 0.009224 0.036902 9.18653 6.64275 6.77771 0.022285 0.009224 -0.036902 3.75681 2.05404 3.10241 -0.024010 0.029714 0.003067 15.20814 2.05404 6.29258 0.024010 0.029714 -0.003067 25.15377 6.10375 6.17966 0.024010 -0.029714 -0.003067 13.70245 6.10375 2.98949 -0.024010 -0.029714 0.003067 22.67066 3.22434 2.51233 0.014139 -0.033846 -0.008696 16.18556 3.22434 6.65681 -0.014139 -0.033846 0.008696 6.23993 4.93345 6.76974 -0.014139 0.033846 0.008696 12.72502 4.93345 2.62526 0.014139 0.033846 -0.008696 13.12918 -0.00000 7.68330 0.013623 0.000000 -0.009623 5.83577 -0.00000 1.71170 -0.013623 -0.000000 0.009623 12.18874 -0.00000 8.97644 -0.000080 -0.000000 0.016520 6.77621 -0.00000 0.41856 0.000080 0.000000 -0.016520 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7760476275 eV energy without entropy= -676.7760476275 energy(sigma->0) = -676.77604763 d Force = 0.2610228E-02[ 0.189E-02, 0.333E-02] d Energy = 0.2939790E-02-0.330E-03 d Force =-0.1892672E+00[-0.188E+00,-0.191E+00] d Ewald = 0.1595586E+00-0.349E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002940 1 .order -0.002746 -0.003440 -0.002052 (g-gl).g = 0.122E-01 g.g = 0.126E-01 gl.gl = 0.180E-01 g(Force) = 0.107E-01 g(Stress)= 0.186E-02 ortho =-0.861E-03 gamma = 0.67653 trial = 0.28732 opt step = 0.71234 (harmonic = 0.71234) maximal distance =0.01521302 next E = -676.777372 (d E = -0.00426) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1351258E-02 (-0.2485041E+00) number of electron 560.0000069 magnetization augmentation part 35.1137141 magnetization free energy = -0.676774757993E+03 energy without entropy= -0.676774757993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4047156E-02 (-0.5579086E-02) number of electron 560.0000069 magnetization augmentation part 35.1096464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 0.9959 free energy = -0.676778805149E+03 energy without entropy= -0.676778805149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5659422E-03 (-0.1336053E-03) number of electron 560.0000069 magnetization augmentation part 35.1099397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.0808 1.6886 free energy = -0.676778239206E+03 energy without entropy= -0.676778239206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1179184E-03 (-0.7953262E-04) number of electron 560.0000069 magnetization augmentation part 35.1107814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.1473 1.0144 1.0144 free energy = -0.676778121288E+03 energy without entropy= -0.676778121288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1755776E-05 (-0.1084222E-04) number of electron 560.0000069 magnetization augmentation part 35.1107814 magnetization free energy = -0.676778119532E+03 energy without entropy= -0.676778119532E+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 -35.6954 2 -35.6954 3 -35.3217 4 -35.3217 5 -35.2295 6 -35.2295 7 -35.2295 8 -35.2295 9 -39.3104 10 -40.1212 11 -39.2390 12 -39.2390 13 -39.1820 14 -39.1820 15 -39.1820 16 -39.1820 17 -95.1494 18 -95.1494 19 -95.1494 20 -95.1494 21 -94.9862 22 -94.9862 23 -94.9862 24 -94.9862 25 -93.9807 26 -93.9807 27 -93.8297 28 -93.8297 29 -93.3613 30 -93.3613 31 -93.3613 32 -93.3613 33 -74.5621 34 -74.5621 35 -74.5621 36 -74.5621 37 -74.6021 38 -74.6021 39 -74.6021 40 -74.6021 41 -74.6862 42 -74.6863 43 -74.6862 44 -74.6863 45 -74.8227 46 -74.8227 47 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-38.5684 129 -38.7058 130 -38.7058 E-fermi : -0.2713 XC(G=0): -8.4361 alpha+bet : -7.5541 Fermi energy: -0.2713075903 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4102 2.00000 2 -28.4102 2.00000 3 -28.0510 2.00000 4 -28.0509 2.00000 5 -27.9546 2.00000 6 -27.9546 2.00000 7 -27.9476 2.00000 8 -27.9475 2.00000 9 -23.5559 2.00000 10 -23.5484 2.00000 11 -23.4981 2.00000 12 -23.4960 2.00000 13 -23.3613 2.00000 14 -23.3528 2.00000 15 -23.3045 2.00000 16 -23.2978 2.00000 17 -20.5530 2.00000 18 -20.5457 2.00000 19 -20.0005 2.00000 20 -19.9933 2.00000 21 -19.9709 2.00000 22 -19.9613 2.00000 23 -19.9047 2.00000 24 -19.9040 2.00000 25 -19.8513 2.00000 26 -19.8431 2.00000 27 -19.8383 2.00000 28 -19.8290 2.00000 29 -19.7805 2.00000 30 -19.7704 2.00000 31 -19.7620 2.00000 32 -19.7550 2.00000 33 -19.7505 2.00000 34 -19.7373 2.00000 35 -19.7264 2.00000 36 -19.7216 2.00000 37 -19.4543 2.00000 38 -19.4211 2.00000 39 -19.3619 2.00000 40 -19.3546 2.00000 41 -19.3454 2.00000 42 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-6.4277 2.00000 143 -6.3404 2.00000 144 -6.3403 2.00000 145 -6.2073 2.00000 146 -6.1748 2.00000 147 -6.0170 2.00000 148 -5.9646 2.00000 149 -5.5517 2.00000 150 -5.5027 2.00000 151 -5.4802 2.00000 152 -5.4665 2.00000 153 -5.3721 2.00000 154 -5.3636 2.00000 155 -5.1632 2.00000 156 -5.0957 2.00000 157 -5.0761 2.00000 158 -4.8898 2.00000 159 -4.8638 2.00000 160 -4.8166 2.00000 161 -4.7349 2.00000 162 -4.6587 2.00000 163 -4.6175 2.00000 164 -4.5632 2.00000 165 -4.5354 2.00000 166 -4.4907 2.00000 167 -4.3883 2.00000 168 -4.3811 2.00000 169 -3.9384 2.00000 170 -3.8616 2.00000 171 -3.7786 2.00000 172 -3.7610 2.00000 173 -3.7360 2.00000 174 -3.6807 2.00000 175 -3.6567 2.00000 176 -3.6533 2.00000 177 -3.6201 2.00000 178 -3.6108 2.00000 179 -3.6039 2.00000 180 -3.5876 2.00000 181 -3.5823 2.00000 182 -3.5253 2.00000 183 -3.4574 2.00000 184 -3.4300 2.00000 185 -3.4169 2.00000 186 -3.3924 2.00000 187 -3.3757 2.00000 188 -3.3175 2.00000 189 -3.3073 2.00000 190 -3.2638 2.00000 191 -3.2033 2.00000 192 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2135930E-02 (-0.1383688E+00) number of electron 560.0000069 magnetization augmentation part 35.1056016 magnetization free energy = -0.676780257218E+03 energy without entropy= -0.676780257218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2274319E-02 (-0.3072249E-02) number of electron 560.0000069 magnetization augmentation part 35.1124726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 0.9783 free energy = -0.676782531537E+03 energy without entropy= -0.676782531537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2881315E-03 (-0.6690608E-04) number of electron 560.0000069 magnetization augmentation part 35.1144842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 1.0318 1.8482 free energy = -0.676782243405E+03 energy without entropy= -0.676782243405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6005570E-04 (-0.4386893E-04) number of electron 560.0000069 magnetization augmentation part 35.1144842 magnetization free energy = -0.676782183350E+03 energy without entropy= -0.676782183350E+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 -35.6965 2 -35.6965 3 -35.3208 4 -35.3208 5 -35.2283 6 -35.2283 7 -35.2283 8 -35.2283 9 -39.3092 10 -40.1177 11 -39.2389 12 -39.2389 13 -39.1759 14 -39.1759 15 -39.1759 16 -39.1759 17 -95.1485 18 -95.1485 19 -95.1485 20 -95.1485 21 -94.9840 22 -94.9841 23 -94.9840 24 -94.9841 25 -93.9794 26 -93.9794 27 -93.8333 28 -93.8333 29 -93.3589 30 -93.3589 31 -93.3589 32 -93.3589 33 -74.5548 34 -74.5547 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0.809E+01 -.158E-03 -.231E-06 0.678E-03 ----------------------------------------------------------------------------------------------- 0.187E-11 0.593E-10 0.147E-09 -.284E-13 -.227E-12 0.426E-12 -.142E-13 -.666E-14 0.142E-13 0.156E-10 0.448E-11 -.752E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37085 -0.00000 3.93565 0.005400 0.000000 -0.014695 5.60705 -0.00000 5.46814 -0.005400 -0.000000 0.014695 2.90203 -0.00000 8.84533 -0.026346 -0.000000 0.010556 16.07587 -0.00000 0.55847 0.026346 0.000000 -0.010556 22.95853 4.97934 7.90242 -0.004662 0.004308 -0.004379 15.92084 4.97934 1.28214 0.004662 0.004308 0.004379 5.97010 3.17100 1.39176 0.004662 -0.004308 0.004379 13.00779 3.17100 8.01204 -0.004662 -0.004308 -0.004379 9.48895 -0.00000 4.70190 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51358 4.07517 4.75671 -0.000000 0.000000 0.000000 14.46432 4.07517 4.64709 -0.000000 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-0.018022 0.009285 6.24351 4.92862 6.77549 -0.002653 0.018022 0.009285 12.73439 4.92862 2.62831 0.002653 0.018022 -0.009285 13.13966 -0.00000 7.69181 -0.020144 0.000000 -0.003063 5.83824 -0.00000 1.71199 0.020144 -0.000000 0.003063 12.19850 -0.00000 8.98482 -0.001847 0.000000 -0.005069 6.77940 -0.00000 0.41898 0.001847 -0.000000 0.005069 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7821833496 eV energy without entropy= -676.7821833496 energy(sigma->0) = -676.78218335 d Force = 0.3640008E-02[ 0.283E-02, 0.445E-02] d Energy = 0.4063817E-02-0.424E-03 d Force = 0.1333593E+00[ 0.135E+00, 0.132E+00] d Ewald = 0.2491067E+01-0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004064 1 .order -0.003853 -0.004717 -0.002988 (g-gl).g = 0.144E-01 g.g = 0.167E-01 gl.gl = 0.126E-01 g(Force) = 0.154E-01 g(Stress)= 0.123E-02 ortho = 0.165E-02 gamma = 1.15027 trial = 0.25418 opt step = 0.69346 (harmonic = 0.69346) maximal distance =0.01806649 next E = -676.784555 (d E = -0.00644) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1693886E-02 (-0.4139117E+00) number of electron 560.0000065 magnetization augmentation part 35.1050928 magnetization free energy = -0.676780549519E+03 energy without entropy= -0.676780549519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6650934E-02 (-0.9134584E-02) number of electron 560.0000065 magnetization augmentation part 35.1167814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 0.9814 free energy = -0.676787200453E+03 energy without entropy= -0.676787200453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8713327E-03 (-0.2062830E-03) number of electron 560.0000065 magnetization augmentation part 35.1198031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 1.0344 1.8371 free energy = -0.676786329120E+03 energy without entropy= -0.676786329120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1890826E-03 (-0.1348158E-03) number of electron 560.0000065 magnetization augmentation part 35.1187342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 2.1545 0.9771 0.9771 free energy = -0.676786140038E+03 energy without entropy= -0.676786140038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.6445080E-05 (-0.2087263E-04) number of electron 560.0000065 magnetization augmentation part 35.1187342 magnetization free energy = -0.676786146483E+03 energy without entropy= -0.676786146483E+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 -35.7005 2 -35.7005 3 -35.3180 4 -35.3180 5 -35.2264 6 -35.2264 7 -35.2264 8 -35.2264 9 -39.3104 10 -40.1074 11 -39.2410 12 -39.2410 13 -39.1646 14 -39.1646 15 -39.1646 16 -39.1646 17 -95.1459 18 -95.1459 19 -95.1459 20 -95.1459 21 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0.002952 15.22430 2.05336 6.30284 0.000204 -0.024287 -0.002952 25.17795 6.09104 6.19575 0.000204 0.024287 -0.002952 13.71524 6.09104 2.99913 -0.000204 0.024287 0.002952 22.69377 3.21930 2.52302 0.013612 -0.006216 0.003637 16.19941 3.21930 6.67186 -0.013612 -0.006216 -0.003637 6.24577 4.92510 6.77895 -0.013612 0.006216 -0.003637 12.74012 4.92510 2.63012 0.013612 0.006216 0.003637 13.14611 -0.00000 7.69696 -0.030850 0.000000 -0.003554 5.83979 -0.00000 1.71211 0.030850 -0.000000 0.003554 12.20469 -0.00000 8.98973 -0.003624 0.000000 -0.014646 6.78120 -0.00000 0.41934 0.003624 -0.000000 0.014646 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7861464828 eV energy without entropy= -676.7861464828 energy(sigma->0) = -676.78614648 d Force = 0.3603119E-02[ 0.231E-02, 0.489E-02] d Energy = 0.3963133E-02-0.360E-03 d Force = 0.2353268E+00[ 0.240E+00, 0.231E+00] d Ewald = 0.4316414E+01-0.408E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2584924E-01 (-0.1652708E+01) number of electron 560.0000057 magnetization augmentation part 35.1005362 magnetization free energy = -0.676760290803E+03 energy without entropy= -0.676760290803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2644069E-01 (-0.3620011E-01) number of electron 560.0000057 magnetization augmentation part 35.1250049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 0.9797 free energy = -0.676786731497E+03 energy without entropy= -0.676786731497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3442059E-02 (-0.7902546E-03) number of electron 560.0000057 magnetization augmentation part 35.1301211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 1.0372 1.8541 free energy = -0.676783289437E+03 energy without entropy= -0.676783289437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7982777E-03 (-0.5272916E-03) number of electron 560.0000057 magnetization augmentation part 35.1277346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.1576 0.9769 0.9769 free energy = -0.676782491160E+03 energy without entropy= -0.676782491160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2403371E-04 (-0.8331888E-04) number of electron 560.0000057 magnetization augmentation part 35.1277346 magnetization free energy = -0.676782515193E+03 energy without entropy= -0.676782515193E+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 -35.7082 2 -35.7082 3 -35.3119 4 -35.3119 5 -35.2221 6 -35.2221 7 -35.2221 8 -35.2221 9 -39.3131 10 -40.0865 11 -39.2447 12 -39.2447 13 -39.1419 14 -39.1419 15 -39.1419 16 -39.1419 17 -95.1417 18 -95.1417 19 -95.1417 20 -95.1417 21 -94.9675 22 -94.9675 23 -94.9675 24 -94.9675 25 -93.9741 26 -93.9741 27 -93.8492 28 -93.8492 29 -93.3474 30 -93.3474 31 -93.3474 32 -93.3474 33 -74.5292 34 -74.5292 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-.436E-10 0.807E+01 -.392E-03 -.371E-06 0.222E-02 ----------------------------------------------------------------------------------------------- 0.717E-10 -.388E-10 -.773E-10 -.355E-14 0.998E-12 -.341E-12 0.293E-13 -.178E-14 0.178E-14 -.584E-11 0.150E-10 0.778E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38774 -0.00000 3.94541 0.007505 0.000000 -0.015236 5.61414 -0.00000 5.47420 -0.007505 -0.000000 0.015236 2.90168 -0.00000 8.85054 -0.024403 -0.000000 0.007926 16.10020 -0.00000 0.56907 0.024403 0.000000 -0.007926 22.98455 4.96872 7.91995 -0.007019 0.007632 -0.007409 15.93626 4.96872 1.29558 0.007019 0.007632 0.007409 5.97679 3.16380 1.39762 0.007019 -0.007632 0.007409 13.02509 3.16380 8.02199 -0.007019 -0.007632 -0.007409 9.50094 -0.00000 4.70980 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.52121 4.06626 4.76082 0.000000 -0.000000 0.000000 14.48067 4.06626 4.65878 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-0.029199 6.25029 4.91808 6.78587 -0.035053 -0.017175 -0.029199 12.75159 4.91808 2.63374 0.035053 -0.017175 0.029199 13.15901 -0.00000 7.70726 -0.052330 0.000000 -0.004667 5.84287 -0.00000 1.71235 0.052330 -0.000000 0.004667 12.21708 -0.00000 8.99956 -0.007199 0.000000 -0.034078 6.78480 -0.00000 0.42005 0.007199 -0.000000 0.034078 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7825151933 eV energy without entropy= -676.7825151933 energy(sigma->0) = -676.78251519 d Force =-0.2284635E-02[-0.920E-02, 0.463E-02] d Energy =-0.3631290E-02 0.135E-02 d Force = 0.4865804E+00[ 0.503E+00, 0.470E+00] d Ewald = 0.8674736E+01-0.819E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7295411E-02 (-0.8431311E+00) number of electron 560.0000062 magnetization augmentation part 35.1397916 magnetization free energy = -0.676775195749E+03 energy without entropy= -0.676775195749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1387015E-01 (-0.1886848E-01) number of electron 560.0000062 magnetization augmentation part 35.1233594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 0.9541 free energy = -0.676789065895E+03 energy without entropy= -0.676789065895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1925202E-02 (-0.4518357E-03) number of electron 560.0000062 magnetization augmentation part 35.1167123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 1.0457 1.7488 free energy = -0.676787140693E+03 energy without entropy= -0.676787140693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4515694E-03 (-0.2777071E-03) number of electron 560.0000062 magnetization augmentation part 35.1174915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 2.1305 0.9840 0.9840 free energy = -0.676786689124E+03 energy without entropy= -0.676786689124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2077664E-05 (-0.4289982E-04) number of electron 560.0000062 magnetization augmentation part 35.1174915 magnetization free energy = -0.676786691202E+03 energy without entropy= -0.676786691202E+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 -35.7047 2 -35.7047 3 -35.3151 4 -35.3151 5 -35.2248 6 -35.2248 7 -35.2248 8 -35.2248 9 -39.3139 10 -40.0970 11 -39.2457 12 -39.2457 13 -39.1559 14 -39.1559 15 -39.1559 16 -39.1559 17 -95.1439 18 -95.1439 19 -95.1439 20 -95.1439 21 -94.9731 22 -94.9731 23 -94.9731 24 -94.9731 25 -93.9764 26 -93.9764 27 -93.8407 28 -93.8407 29 -93.3529 30 -93.3529 31 -93.3529 32 -93.3529 33 -74.5422 34 -74.5422 35 -74.5422 36 -74.5422 37 -74.5676 38 -74.5676 39 -74.5676 40 -74.5676 41 -74.6722 42 -74.6722 43 -74.6722 44 -74.6722 45 -74.8393 46 -74.8392 47 -74.8393 48 -74.8392 49 -74.6834 50 -74.6834 51 -74.6834 52 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-.114E-12 -.230E-12 -.995E-13 0.142E-13 -.400E-14 0.178E-13 -.785E-11 -.498E-11 -.911E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37969 -0.00000 3.94076 0.006901 0.000000 -0.015117 5.61076 -0.00000 5.47131 -0.006901 -0.000000 0.015117 2.90185 -0.00000 8.84805 -0.026794 -0.000000 0.008978 16.08860 -0.00000 0.56402 0.026794 0.000000 -0.008978 22.97215 4.97379 7.91159 -0.005969 0.005902 -0.006308 15.92891 4.97379 1.28917 0.005969 0.005902 0.006308 5.97360 3.16723 1.39483 0.005969 -0.005902 0.006308 13.01684 3.16723 8.01724 -0.005969 -0.005902 -0.006308 9.49522 -0.00000 4.70604 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.51757 4.07051 4.75886 0.000000 0.000000 0.000000 14.47288 4.07051 4.65321 0.000000 0.000000 0.000000 19.68211 4.04736 2.18577 0.022858 -0.009235 0.037374 19.21894 4.04736 7.01499 -0.022858 -0.009235 -0.037374 9.26364 4.09365 7.12064 -0.022858 0.009235 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-0.003519 5.84066 -0.00000 1.71218 0.037995 -0.000000 0.003519 12.20822 -0.00000 8.99253 -0.004682 0.000000 -0.021530 6.78223 -0.00000 0.41954 0.004682 -0.000000 0.021530 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7866912017 eV energy without entropy= -676.7866912017 energy(sigma->0) = -676.78669120 d Force = 0.3113554E-02[-0.355E-03, 0.658E-02] d Energy = 0.4176008E-02-0.106E-02 d Force =-0.3734592E+00[-0.365E+00,-0.382E+00] d Ewald =-0.6220905E+01 0.585E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1250017E-02 (-0.8668265E-01) number of electron 560.0000062 magnetization augmentation part 35.1124776 magnetization free energy = -0.676787939141E+03 energy without entropy= -0.676787939141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1337690E-02 (-0.1883410E-02) number of electron 560.0000062 magnetization augmentation part 35.1187501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.676789276831E+03 energy without entropy= -0.676789276831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2046147E-03 (-0.4143135E-04) number of electron 560.0000062 magnetization augmentation part 35.1203450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 1.0960 1.6706 free energy = -0.676789072216E+03 energy without entropy= -0.676789072216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.4881796E-04 (-0.2877322E-04) number of electron 560.0000062 magnetization augmentation part 35.1203450 magnetization free energy = -0.676789023398E+03 energy without entropy= -0.676789023398E+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 -35.7027 2 -35.7027 3 -35.3143 4 -35.3143 5 -35.2220 6 -35.2220 7 -35.2220 8 -35.2220 9 -39.3060 10 -40.1045 11 -39.2409 12 -39.2409 13 -39.1539 14 -39.1539 15 -39.1539 16 -39.1539 17 -95.1432 18 -95.1432 19 -95.1432 20 -95.1432 21 -94.9732 22 -94.9732 23 -94.9732 24 -94.9732 25 -93.9770 26 -93.9770 27 -93.8452 28 -93.8452 29 -93.3509 30 -93.3510 31 -93.3509 32 -93.3510 33 -74.5384 34 -74.5384 35 -74.5384 36 -74.5384 37 -74.5682 38 -74.5682 39 -74.5682 40 -74.5682 41 -74.6699 42 -74.6699 43 -74.6699 44 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8.53391 6.75760 0.15898 -0.050761 -0.030784 -0.001694 10.46022 6.75760 9.25491 0.050761 -0.030784 0.001694 21.35405 3.03690 1.31710 0.029252 0.030498 0.052395 17.55349 3.03690 7.88756 -0.029252 0.030498 -0.052395 7.59679 5.10159 7.99217 -0.029252 -0.030498 -0.052395 11.39734 5.10159 1.42172 0.029252 -0.030498 0.052395 22.85988 5.42256 4.86715 0.015776 0.009902 0.000829 16.04767 5.42256 4.33752 -0.015776 0.009902 -0.000829 6.09096 2.71592 4.44213 -0.015776 -0.009902 -0.000829 12.90317 2.71592 4.97176 0.015776 -0.009902 0.000829 3.41171 2.69093 0.12207 0.039197 -0.009519 0.017747 15.58242 2.69093 9.29182 -0.039197 -0.009519 -0.017747 25.53912 5.44755 9.18720 -0.039197 0.009519 -0.017747 13.36842 5.44755 0.01746 0.039197 0.009519 0.017747 0.87259 -0.00000 2.49144 -0.044625 -0.000000 0.043993 18.12154 -0.00000 6.92245 0.044625 0.000000 -0.043993 9.95717 -0.00000 6.69709 0.007063 -0.000000 0.015372 9.03696 -0.00000 2.71680 -0.007063 0.000000 -0.015372 3.65668 2.76601 6.15956 -0.002371 0.074564 -0.019888 15.33745 2.76601 3.25433 0.002371 0.074564 0.019888 25.29416 5.37247 3.14971 0.002371 -0.074564 0.019888 13.61338 5.37247 6.05495 -0.002371 -0.074564 -0.019888 20.42627 5.88244 1.51345 -0.024407 0.042181 0.009148 18.48128 5.88244 7.69121 0.024407 0.042181 -0.009148 8.52457 2.25605 7.79582 0.024407 -0.042181 -0.009148 10.46956 2.25605 1.61807 -0.024407 -0.042181 0.009148 19.67291 2.20493 6.21867 0.042412 -0.015468 0.000636 19.23464 2.20493 2.98599 -0.042412 -0.015468 -0.000636 9.27793 5.93355 3.09061 -0.042412 0.015468 -0.000636 9.71620 5.93355 6.32328 0.042412 0.015468 0.000636 3.63806 3.02728 3.21297 -0.026174 0.041996 -0.015638 15.35607 3.02728 6.20092 0.026174 0.041996 0.015638 25.31277 5.11120 6.09630 0.026174 -0.041996 0.015638 13.59477 5.11120 3.10836 -0.026174 -0.041996 -0.015638 12.20908 -0.00000 8.01148 0.021379 -0.000000 0.012943 6.78505 -0.00000 1.40241 -0.021379 0.000000 -0.012943 1.82328 -0.00000 2.21103 0.053272 -0.000000 0.001536 17.17085 -0.00000 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20.62329 6.31940 2.37825 -0.047269 -0.014164 -0.044852 18.28425 6.31940 6.82642 0.047269 -0.014164 0.044852 8.32754 1.81909 6.93103 0.047269 0.014164 0.044852 10.66659 1.81909 2.48286 -0.047269 0.014164 -0.044852 20.48170 1.76714 5.88130 -0.008904 0.022618 0.002999 18.42585 1.76714 3.32337 0.008904 0.022618 -0.002999 8.46914 6.37135 3.42798 0.008904 -0.022618 -0.002999 10.52499 6.37135 5.98591 -0.008904 -0.022618 0.002999 19.15234 1.50198 6.66765 -0.048885 -0.035922 -0.004059 19.75521 1.50198 2.53701 0.048885 -0.035922 0.004059 9.79850 6.63651 2.64163 0.048885 0.035922 0.004059 9.19563 6.63651 6.77226 -0.048885 0.035922 -0.004059 3.76334 2.05312 3.10751 0.012333 -0.048718 0.004152 15.23079 2.05312 6.30638 -0.012333 -0.048718 -0.004152 25.18749 6.08537 6.20177 -0.012333 0.048718 -0.004152 13.72005 6.08537 3.00290 0.012333 0.048718 0.004152 22.70287 3.21688 2.52717 0.014861 0.007691 0.009487 16.20467 3.21688 6.67750 -0.014861 0.007691 -0.009487 6.24796 4.92161 6.78211 -0.014861 -0.007691 -0.009487 12.74617 4.92161 2.63178 0.014861 -0.007691 0.009487 13.15254 -0.00000 7.70177 -0.033357 0.000000 -0.005543 5.84159 -0.00000 1.71212 0.033357 -0.000000 0.005543 12.21101 -0.00000 8.99417 -0.004234 0.000000 -0.015382 6.78312 -0.00000 0.41972 0.004234 -0.000000 0.015382 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7890233982 eV energy without entropy= -676.7890233982 energy(sigma->0) = -676.78902340 d Force = 0.2369079E-02[ 0.198E-02, 0.276E-02] d Energy = 0.2332196E-02 0.369E-04 d Force = 0.1050808E+01[ 0.105E+01, 0.105E+01] d Ewald = 0.2982047E+01-0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002332 1 .order -0.002196 -0.002587 -0.001805 (g-gl).g = 0.318E-01 g.g = 0.258E-01 gl.gl = 0.167E-01 g(Force) = 0.253E-01 g(Stress)= 0.541E-03 ortho =-0.593E-03 gamma = 1.90646 trial = 0.10467 opt step = 0.34618 (harmonic = 0.34618) maximal distance =0.01789638 next E = -676.790969 (d E = -0.00428) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2966861E-02 (-0.4615483E+00) number of electron 560.0000065 magnetization augmentation part 35.1048544 magnetization free energy = -0.676786105355E+03 energy without entropy= -0.676786105355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7350059E-02 (-0.1018086E-01) number of electron 560.0000065 magnetization augmentation part 35.1185621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.676793455415E+03 energy without entropy= -0.676793455415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9932547E-03 (-0.2110811E-03) number of electron 560.0000065 magnetization augmentation part 35.1214444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 1.0690 1.7464 free energy = -0.676792462160E+03 energy without entropy= -0.676792462160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1885141E-03 (-0.1548005E-03) number of electron 560.0000065 magnetization augmentation part 35.1200796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.1193 1.0128 1.0128 free energy = -0.676792273646E+03 energy without entropy= -0.676792273646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.1342021E-04 (-0.2238595E-04) number of electron 560.0000065 magnetization augmentation part 35.1200796 magnetization free energy = -0.676792287066E+03 energy without entropy= -0.676792287066E+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 -35.6983 2 -35.6983 3 -35.3123 4 -35.3123 5 -35.2140 6 -35.2140 7 -35.2140 8 -35.2140 9 -39.2881 10 -40.1212 11 -39.2325 12 -39.2325 13 -39.1483 14 -39.1483 15 -39.1483 16 -39.1483 17 -95.1391 18 -95.1391 19 -95.1391 20 -95.1391 21 -94.9722 22 -94.9722 23 -94.9722 24 -94.9722 25 -93.9775 26 -93.9775 27 -93.8557 28 -93.8557 29 -93.3446 30 -93.3446 31 -93.3446 32 -93.3446 33 -74.5378 34 -74.5378 35 -74.5378 36 -74.5378 37 -74.5748 38 -74.5749 39 -74.5748 40 -74.5749 41 -74.6669 42 -74.6669 43 -74.6669 44 -74.6669 45 -74.8250 46 -74.8249 47 -74.8250 48 -74.8249 49 -74.6991 50 -74.6992 51 -74.6991 52 -74.6992 53 -74.6100 54 -74.6100 55 -74.6100 56 -74.6100 57 -74.7214 58 -74.7214 59 -74.7214 60 -74.7214 61 -74.2844 62 -74.2844 63 -74.2844 64 -74.2844 65 -75.8062 66 -75.8062 67 -74.9641 68 -74.9641 69 -75.3465 70 -75.3465 71 -75.3465 72 -75.3465 73 -75.0047 74 -75.0048 75 -75.0047 76 -75.0048 77 -75.1088 78 -75.1088 79 -75.1088 80 -75.1088 81 -75.2018 82 -75.2018 83 -75.2018 84 -75.2018 85 -75.0734 86 -75.0734 87 -39.0887 88 -39.0887 89 -39.3117 90 -39.3117 91 -38.0057 92 -38.0057 93 -39.0316 94 -39.0316 95 -38.4135 96 -38.4136 97 -38.4135 98 -38.4136 99 -38.9717 100 -38.9717 101 -38.9717 102 -38.9717 103 -38.4194 104 -38.4194 105 -38.4194 106 -38.4194 107 -38.6079 108 -38.6079 109 -38.6079 110 -38.6079 111 -38.8073 112 -38.8073 113 -38.8073 114 -38.8073 115 -38.6759 116 -38.6760 117 -38.6759 118 -38.6760 119 -38.7210 120 -38.7209 121 -38.7210 122 -38.7209 123 -38.4228 124 -38.4227 125 -38.4228 126 -38.4227 127 -38.5557 128 -38.5557 129 -38.6924 130 -38.6924 E-fermi : -0.2628 XC(G=0): -8.4419 alpha+bet : -7.5650 Fermi energy: -0.2628178842 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4128 2.00000 2 -28.4128 2.00000 3 -28.0418 2.00000 4 -28.0418 2.00000 5 -27.9394 2.00000 6 -27.9394 2.00000 7 -27.9324 2.00000 8 -27.9324 2.00000 9 -23.5393 2.00000 10 -23.5316 2.00000 11 -23.4817 2.00000 12 -23.4795 2.00000 13 -23.3615 2.00000 14 -23.3531 2.00000 15 -23.3046 2.00000 16 -23.2980 2.00000 17 -20.5023 2.00000 18 -20.4947 2.00000 19 -20.0292 2.00000 20 -20.0245 2.00000 21 -19.9589 2.00000 22 -19.9473 2.00000 23 -19.9417 2.00000 24 -19.9403 2.00000 25 -19.8580 2.00000 26 -19.8561 2.00000 27 -19.8320 2.00000 28 -19.8152 2.00000 29 -19.8044 2.00000 30 -19.7737 2.00000 31 -19.7516 2.00000 32 -19.7480 2.00000 33 -19.7451 2.00000 34 -19.7444 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18.49691 1.38068 0.05757 -0.028816 -0.000928 0.007073 8.53696 6.75196 0.15979 -0.028816 0.000928 0.007073 10.46566 6.75196 9.25830 0.028816 0.000928 -0.007073 21.36134 3.03675 1.32188 0.027076 0.029378 0.077271 17.56119 3.03675 7.89178 -0.027076 0.029378 -0.077271 7.60124 5.09590 7.99399 -0.027076 -0.029378 -0.077271 11.40139 5.09590 1.42410 0.027076 -0.029378 0.077271 22.86833 5.41807 4.87259 -0.021633 0.004380 -0.002519 16.05420 5.41807 4.34107 0.021633 0.004380 0.002519 6.09425 2.71458 4.44329 0.021633 -0.004380 0.002519 12.90838 2.71458 4.97480 -0.021633 -0.004380 -0.002519 3.41183 2.69112 0.12004 -0.010317 -0.008753 0.019286 15.59079 2.69112 9.29805 0.010317 -0.008753 -0.019286 25.55074 5.44153 9.19583 0.010317 0.008753 -0.019286 13.37178 5.44153 0.01783 -0.010317 0.008753 0.019286 0.87840 -0.00000 2.50306 -0.024890 -0.000000 0.032310 18.12422 -0.00000 6.91503 0.024890 0.000000 -0.032310 9.96640 -0.00000 6.69550 0.013337 -0.000000 0.065901 9.03622 -0.00000 2.72259 -0.013337 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2.21465 0.025307 -0.000000 0.016745 17.17526 -0.00000 7.20344 -0.025307 0.000000 -0.016745 0.98669 -0.00000 3.48615 0.047889 -0.000000 0.041614 18.01593 -0.00000 5.93194 -0.047889 0.000000 -0.041614 10.87188 -0.00000 7.12868 -0.021256 0.000000 -0.040845 8.13075 -0.00000 2.28941 0.021256 -0.000000 0.040845 9.35068 -0.00000 7.44844 0.002437 0.000000 -0.018137 9.65194 -0.00000 1.96965 -0.002437 -0.000000 0.018137 4.26568 2.42921 6.88718 0.045591 -0.026165 0.061946 14.73695 2.42921 2.53091 -0.045591 -0.026165 -0.061946 24.69690 5.70344 2.42870 -0.045591 0.026165 -0.061946 14.22563 5.70344 6.78496 0.045591 0.026165 0.061946 3.08664 2.00360 5.90307 -0.042187 -0.036923 -0.017143 15.91598 2.00360 3.51502 0.042187 -0.036923 0.017143 25.87593 6.12904 3.41280 0.042187 0.036923 0.017143 13.04659 6.12904 5.80086 -0.042187 0.036923 -0.017143 21.31628 5.84675 1.07328 0.052884 0.000553 0.004325 17.60624 5.84675 8.14039 -0.052884 0.000553 -0.004325 7.64629 2.28590 8.24260 -0.052884 -0.000553 -0.004325 11.35633 2.28590 1.17549 0.052884 -0.000553 0.004325 20.63738 6.31579 2.38327 -0.048065 -0.003774 -0.014674 18.28514 6.31579 6.83040 0.048065 -0.003774 0.014674 8.32519 1.81686 6.93261 0.048065 0.003774 0.014674 10.67743 1.81686 2.48548 -0.048065 0.003774 -0.014674 20.48850 1.76449 5.88631 0.005753 0.028948 -0.004837 18.43402 1.76449 3.32735 -0.005753 0.028948 0.004837 8.47407 6.36815 3.42957 -0.005753 -0.028948 0.004837 10.52856 6.36815 5.98852 0.005753 -0.028948 -0.004837 19.15748 1.49714 6.66736 -0.034645 0.009552 -0.027628 19.76504 1.49714 2.54630 0.034645 0.009552 0.027628 9.80509 6.63551 2.64851 0.034645 -0.009552 0.027628 9.19754 6.63551 6.76958 -0.034645 -0.009552 -0.027628 3.76519 2.05260 3.10863 0.021723 -0.044435 0.007699 15.23744 2.05260 6.30946 -0.021723 -0.044435 -0.007699 25.19739 6.08005 6.20725 -0.021723 0.044435 -0.007699 13.72514 6.08005 3.00642 0.021723 0.044435 0.007699 22.71253 3.21450 2.53103 0.005965 0.025224 0.007165 16.21000 3.21450 6.68264 -0.005965 0.025224 -0.007165 6.25005 4.91815 6.78485 -0.005965 -0.025224 -0.007165 12.75258 4.91815 2.63324 0.005965 -0.025224 0.007165 13.15891 -0.00000 7.70611 -0.024362 0.000000 -0.009474 5.84371 -0.00000 1.71198 0.024362 -0.000000 0.009474 12.21745 -0.00000 8.99796 -0.003194 0.000000 -0.002390 6.78518 -0.00000 0.42013 0.003194 -0.000000 0.002390 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7922870661 eV energy without entropy= -676.7922870661 energy(sigma->0) = -676.79228707 d Force = 0.3612671E-02[ 0.266E-02, 0.456E-02] d Energy = 0.3263668E-02 0.349E-03 d Force = 0.2433863E+01[ 0.244E+01, 0.243E+01] d Ewald = 0.6894104E+01-0.446E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2736738E-01 (-0.1843933E+01) number of electron 560.0000060 magnetization augmentation part 35.0894411 magnetization free energy = -0.676764906270E+03 energy without entropy= -0.676764906270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2927626E-01 (-0.4047777E-01) number of electron 560.0000059 magnetization augmentation part 35.1177966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.676794182533E+03 energy without entropy= -0.676794182533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3876631E-02 (-0.8069962E-03) number of electron 560.0000059 magnetization augmentation part 35.1224710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 1.0707 1.7670 free energy = -0.676790305902E+03 energy without entropy= -0.676790305902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7901797E-03 (-0.6104705E-03) number of electron 560.0000059 magnetization augmentation part 35.1193795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 2.1204 1.0099 1.0099 free energy = -0.676789515722E+03 energy without entropy= -0.676789515722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4776729E-04 (-0.8992017E-04) number of electron 560.0000059 magnetization augmentation part 35.1193795 magnetization free energy = -0.676789563490E+03 energy without entropy= -0.676789563490E+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 -35.6897 2 -35.6897 3 -35.3077 4 -35.3077 5 -35.1979 6 -35.1979 7 -35.1979 8 -35.1979 9 -39.2537 10 -40.1525 11 -39.2163 12 -39.2163 13 -39.1365 14 -39.1365 15 -39.1365 16 -39.1365 17 -95.1314 18 -95.1314 19 -95.1314 20 -95.1314 21 -94.9697 22 -94.9697 23 -94.9697 24 -94.9697 25 -93.9788 26 -93.9788 27 -93.8772 28 -93.8772 29 -93.3324 30 -93.3324 31 -93.3324 32 -93.3324 33 -74.5317 34 -74.5317 35 -74.5317 36 -74.5317 37 -74.5853 38 -74.5853 39 -74.5853 40 -74.5853 41 -74.6596 42 -74.6596 43 -74.6596 44 -74.6596 45 -74.8035 46 -74.8035 47 -74.8035 48 -74.8035 49 -74.7189 50 -74.7189 51 -74.7189 52 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XC(G=0): -8.4457 alpha+bet : -7.5715 Fermi energy: -0.2580283389 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4040 2.00000 2 -28.4040 2.00000 3 -28.0374 2.00000 4 -28.0373 2.00000 5 -27.9234 2.00000 6 -27.9234 2.00000 7 -27.9165 2.00000 8 -27.9165 2.00000 9 -23.5260 2.00000 10 -23.5183 2.00000 11 -23.4681 2.00000 12 -23.4660 2.00000 13 -23.3644 2.00000 14 -23.3559 2.00000 15 -23.3066 2.00000 16 -23.3000 2.00000 17 -20.4767 2.00000 18 -20.4689 2.00000 19 -20.0298 2.00000 20 -20.0255 2.00000 21 -19.9477 2.00000 22 -19.9420 2.00000 23 -19.9400 2.00000 24 -19.9369 2.00000 25 -19.8606 2.00000 26 -19.8590 2.00000 27 -19.8301 2.00000 28 -19.8068 2.00000 29 -19.8029 2.00000 30 -19.7735 2.00000 31 -19.7519 2.00000 32 -19.7486 2.00000 33 -19.7434 2.00000 34 -19.7388 2.00000 35 -19.7172 2.00000 36 -19.6883 2.00000 37 -19.4360 2.00000 38 -19.3936 2.00000 39 -19.3378 2.00000 40 -19.3361 2.00000 41 -19.3305 2.00000 42 -19.3250 2.00000 43 -19.3128 2.00000 44 -19.2954 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-0.017334 5.84797 -0.00000 1.71171 0.006463 -0.000000 0.017334 12.23032 -0.00000 9.00554 -0.001207 -0.000000 0.023194 6.78930 -0.00000 0.42095 0.001207 0.000000 -0.023194 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7895634895 eV energy without entropy= -676.7895634895 energy(sigma->0) = -676.78956349 d Force =-0.1743288E-03[-0.568E-02, 0.533E-02] d Energy =-0.2723577E-02 0.255E-02 d Force = 0.4904964E+01[ 0.494E+01, 0.487E+01] d Ewald = 0.1384220E+02-0.894E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8789168E-02 (-0.8894802E+00) number of electron 560.0000065 magnetization augmentation part 35.1402140 magnetization free energy = -0.676780726554E+03 energy without entropy= -0.676780726554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1458881E-01 (-0.1996632E-01) number of electron 560.0000065 magnetization augmentation part 35.1216488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 0.9453 free energy = -0.676795315362E+03 energy without entropy= -0.676795315362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2101151E-02 (-0.4429503E-03) number of electron 560.0000065 magnetization augmentation part 35.1152673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 1.0798 1.6630 free energy = -0.676793214211E+03 energy without entropy= -0.676793214211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4287841E-03 (-0.3037445E-03) number of electron 560.0000065 magnetization augmentation part 35.1164111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.0838 1.0184 1.0184 free energy = -0.676792785427E+03 energy without entropy= -0.676792785427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9574462E-05 (-0.4432498E-04) number of electron 560.0000065 magnetization augmentation part 35.1164111 magnetization free energy = -0.676792795002E+03 energy without entropy= -0.676792795002E+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 -35.6927 2 -35.6927 3 -35.3112 4 -35.3112 5 -35.2057 6 -35.2057 7 -35.2057 8 -35.2057 9 -39.2745 10 -40.1371 11 -39.2270 12 -39.2270 13 -39.1452 14 -39.1452 15 -39.1452 16 -39.1452 17 -95.1345 18 -95.1345 19 -95.1345 20 -95.1345 21 -94.9720 22 -94.9720 23 -94.9720 24 -94.9720 25 -93.9772 26 -93.9772 27 -93.8639 28 -93.8639 29 -93.3384 30 -93.3384 31 -93.3384 32 -93.3384 33 -74.5373 34 -74.5373 35 -74.5373 36 -74.5373 37 -74.5765 38 -74.5765 39 -74.5765 40 -74.5765 41 -74.6636 42 -74.6636 43 -74.6636 44 -74.6636 45 -74.8167 46 -74.8166 47 -74.8167 48 -74.8166 49 -74.7046 50 -74.7046 51 -74.7046 52 -74.7046 53 -74.6114 54 -74.6113 55 -74.6114 56 -74.6113 57 -74.7154 58 -74.7154 59 -74.7154 60 -74.7154 61 -74.2789 62 -74.2789 63 -74.2789 64 -74.2789 65 -75.8034 66 -75.8034 67 -74.9568 68 -74.9568 69 -75.3458 70 -75.3458 71 -75.3458 72 -75.3458 73 -75.0013 74 -75.0013 75 -75.0013 76 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-0.00000 0.42038 0.002587 0.000000 -0.004489 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7927950017 eV energy without entropy= -676.7927950017 energy(sigma->0) = -676.79279500 d Force = 0.1353395E-02[-0.125E-02, 0.396E-02] d Energy = 0.3231512E-02-0.188E-02 d Force =-0.3441552E+01[-0.343E+01,-0.346E+01] d Ewald =-0.9644083E+01 0.620E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1640520E-02 (-0.8239523E-01) number of electron 560.0000065 magnetization augmentation part 35.1126989 magnetization free energy = -0.676794425947E+03 energy without entropy= -0.676794425947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1436305E-02 (-0.1828853E-02) number of electron 560.0000065 magnetization augmentation part 35.1162166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 0.9446 free energy = -0.676795862252E+03 energy without entropy= -0.676795862252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1766692E-03 (-0.3911818E-04) number of electron 560.0000065 magnetization augmentation part 35.1171180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 1.0713 1.6710 free energy = -0.676795685583E+03 energy without entropy= -0.676795685583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3343173E-04 (-0.2669789E-04) number of electron 560.0000065 magnetization augmentation part 35.1171180 magnetization free energy = -0.676795652151E+03 energy without entropy= -0.676795652151E+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 -35.6933 2 -35.6933 3 -35.3114 4 -35.3114 5 -35.2065 6 -35.2065 7 -35.2065 8 -35.2065 9 -39.2713 10 -40.1384 11 -39.2244 12 -39.2245 13 -39.1427 14 -39.1427 15 -39.1427 16 -39.1427 17 -95.1351 18 -95.1351 19 -95.1351 20 -95.1351 21 -94.9723 22 -94.9724 23 -94.9723 24 -94.9724 25 -93.9788 26 -93.9788 27 -93.8672 28 -93.8672 29 -93.3417 30 -93.3417 31 -93.3417 32 -93.3417 33 -74.5378 34 -74.5378 35 -74.5378 36 -74.5378 37 -74.5745 38 -74.5745 39 -74.5745 40 -74.5745 41 -74.6661 42 -74.6661 43 -74.6661 44 -74.6661 45 -74.8140 46 -74.8139 47 -74.8140 48 -74.8139 49 -74.7083 50 -74.7083 51 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8.7562 0.00000 348 8.7596 0.00000 349 8.7879 0.00000 350 8.8632 0.00000 351 8.8963 0.00000 352 8.9350 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4080 2.00000 2 -28.4080 2.00000 3 -28.0413 2.00000 4 -28.0413 2.00000 5 -27.9321 2.00000 6 -27.9321 2.00000 7 -27.9252 2.00000 8 -27.9252 2.00000 9 -23.5316 2.00000 10 -23.5255 2.00000 11 -23.4756 2.00000 12 -23.4719 2.00000 13 -23.3609 2.00000 14 -23.3516 2.00000 15 -23.3029 2.00000 16 -23.2972 2.00000 17 -20.4885 2.00000 18 -20.4806 2.00000 19 -20.0190 2.00000 20 -20.0182 2.00000 21 -19.9562 2.00000 22 -19.9435 2.00000 23 -19.9298 2.00000 24 -19.9297 2.00000 25 -19.8588 2.00000 26 -19.8579 2.00000 27 -19.8168 2.00000 28 -19.8130 2.00000 29 -19.8035 2.00000 30 -19.7717 2.00000 31 -19.7645 2.00000 32 -19.7508 2.00000 33 -19.7368 2.00000 34 -19.7280 2.00000 35 -19.7273 2.00000 36 -19.6968 2.00000 37 -19.4391 2.00000 38 -19.4037 2.00000 39 -19.3439 2.00000 40 -19.3432 2.00000 41 -19.3187 2.00000 42 -19.3167 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0.186E-12 -.142E-13 0.444E-13 0.155E-14 -.178E-14 0.859E-11 -.168E-10 -.805E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39411 -0.00000 3.94667 -0.002304 0.000000 -0.012342 5.61623 -0.00000 5.47552 0.002304 -0.000000 0.012342 2.89995 -0.00000 8.85091 -0.010145 -0.000000 0.007847 16.11039 -0.00000 0.57128 0.010145 0.000000 -0.007847 22.99375 4.96589 7.92289 -0.001690 0.006099 -0.007975 15.94233 4.96589 1.29931 0.001690 0.006099 0.007975 5.97946 3.16146 1.39931 0.001690 -0.006099 0.007975 13.03087 3.16146 8.02289 -0.001690 -0.006099 -0.007975 9.50517 -0.00000 4.71110 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.52373 4.06368 4.76110 -0.000000 0.000000 -0.000000 14.48660 4.06368 4.66110 -0.000000 0.000000 -0.000000 19.69856 4.04045 2.19804 0.038417 0.016989 0.025779 19.23752 4.04045 7.02415 -0.038417 0.016989 -0.025779 9.27465 4.08690 7.12415 -0.038417 -0.016989 -0.025779 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5.84580 -0.00000 1.71186 0.009921 -0.000000 0.013197 12.22330 -0.00000 9.00183 -0.001185 -0.000000 0.005574 6.78703 -0.00000 0.42036 0.001185 0.000000 -0.005574 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7956521514 eV energy without entropy= -676.7956521514 energy(sigma->0) = -676.79565215 d Force = 0.3001934E-02[ 0.229E-02, 0.372E-02] d Energy = 0.2857150E-02 0.145E-03 d Force = 0.2532564E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.3691135E+01-0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002857 1 .order -0.002708 -0.003378 -0.002037 (g-gl).g = 0.139E-01 g.g = 0.191E-01 gl.gl = 0.258E-01 g(Force) = 0.184E-01 g(Stress)= 0.735E-03 ortho =-0.111E-02 gamma = 0.53612 trial = 0.18241 opt step = 0.45967 (harmonic = 0.45967) maximal distance =0.01388001 next E = -676.797051 (d E = -0.00426) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7975613E-03 (-0.1901995E+00) number of electron 560.0000063 magnetization augmentation part 35.1090681 magnetization free energy = -0.676794888022E+03 energy without entropy= -0.676794888022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3410942E-02 (-0.4284539E-02) number of electron 560.0000063 magnetization augmentation part 35.1138993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.676798298964E+03 energy without entropy= -0.676798298964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3683812E-03 (-0.8904128E-04) number of electron 560.0000063 magnetization augmentation part 35.1148838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 1.0503 1.7178 free energy = -0.676797930582E+03 energy without entropy= -0.676797930582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4581082E-04 (-0.6136129E-04) number of electron 560.0000063 magnetization augmentation part 35.1148838 magnetization free energy = -0.676797884772E+03 energy without entropy= -0.676797884772E+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 -35.6927 2 -35.6927 3 -35.3121 4 -35.3121 5 -35.2063 6 -35.2063 7 -35.2063 8 -35.2063 9 -39.2648 10 -40.1437 11 -39.2203 12 -39.2203 13 -39.1389 14 -39.1388 15 -39.1389 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15.24590 2.05123 6.31386 -0.019517 0.014952 -0.013349 25.21021 6.07349 6.21499 -0.019517 -0.014952 -0.013349 13.73260 6.07349 3.01182 0.019517 -0.014952 0.013349 22.72605 3.21204 2.53637 -0.044870 0.047895 -0.019834 16.21676 3.21204 6.69044 0.044870 0.047895 0.019834 6.25245 4.91268 6.78931 0.044870 -0.047895 0.019834 12.76174 4.91268 2.63524 -0.044870 -0.047895 -0.019834 13.16718 -0.00000 7.71275 0.005894 0.000000 -0.016031 5.84700 -0.00000 1.71180 -0.005894 -0.000000 0.016031 12.22624 -0.00000 9.00420 0.000961 -0.000000 0.006361 6.78794 -0.00000 0.42035 -0.000961 0.000000 -0.006361 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7978847717 eV energy without entropy= -676.7978847717 energy(sigma->0) = -676.79788477 d Force = 0.2031458E-02[ 0.587E-03, 0.348E-02] d Energy = 0.2232620E-02-0.201E-03 d Force = 0.3844023E+01[ 0.384E+01, 0.385E+01] d Ewald = 0.5607008E+01-0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2127949E-02 (-0.3856495E-01) number of electron 560.0000059 magnetization augmentation part 35.1142919 magnetization free energy = -0.676800058532E+03 energy without entropy= -0.676800058532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7209646E-03 (-0.8872645E-03) number of electron 560.0000059 magnetization augmentation part 35.1131679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 1.0122 free energy = -0.676800779496E+03 energy without entropy= -0.676800779496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.6535902E-04 (-0.1829974E-04) number of electron 560.0000059 magnetization augmentation part 35.1131679 magnetization free energy = -0.676800714137E+03 energy without entropy= -0.676800714137E+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 -35.6938 2 -35.6938 3 -35.3120 4 -35.3120 5 -35.2065 6 -35.2065 7 -35.2065 8 -35.2065 9 -39.2684 10 -40.1429 11 -39.2216 12 -39.2216 13 -39.1387 14 -39.1387 15 -39.1387 16 -39.1387 17 -95.1349 18 -95.1349 19 -95.1349 20 -95.1349 21 -94.9716 22 -94.9716 23 -94.9716 24 -94.9716 25 -93.9785 26 -93.9785 27 -93.8740 28 -93.8740 29 -93.3459 30 -93.3459 31 -93.3459 32 -93.3459 33 -74.5444 34 -74.5444 35 -74.5444 36 -74.5444 37 -74.5714 38 -74.5714 39 -74.5714 40 -74.5714 41 -74.6673 42 -74.6673 43 -74.6673 44 -74.6673 45 -74.8168 46 -74.8168 47 -74.8168 48 -74.8168 49 -74.7042 50 -74.7043 51 -74.7042 52 -74.7043 53 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-.355E-14 -.289E-14 -.178E-14 0.166E-10 0.183E-11 -.339E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39781 -0.00000 3.94770 -0.001788 0.000000 -0.011099 5.61737 -0.00000 5.47735 0.001788 -0.000000 0.011099 2.89813 -0.00000 8.85263 -0.005490 -0.000000 0.006671 16.11705 -0.00000 0.57242 0.005490 0.000000 -0.006671 22.99897 4.96419 7.92550 -0.000186 0.005476 -0.008669 15.94582 4.96419 1.30194 0.000186 0.005476 0.008669 5.98101 3.15984 1.40074 0.000186 -0.005476 0.008669 13.03417 3.15984 8.02430 -0.000186 -0.005476 -0.008669 9.50759 -0.00000 4.71252 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.52519 4.06201 4.76193 -0.000000 -0.000000 0.000000 14.48999 4.06201 4.66312 -0.000000 -0.000000 0.000000 19.70376 4.03922 2.20168 0.039309 0.012052 0.022343 19.24103 4.03922 7.02575 -0.039309 0.012052 -0.022343 9.27622 4.08481 7.12456 -0.039309 -0.012052 -0.022343 9.73896 4.08481 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0.002427 -0.000000 0.012419 12.22697 -0.00000 9.00503 0.001077 -0.000000 0.003953 6.78821 -0.00000 0.42002 -0.001077 0.000000 -0.003953 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8007141374 eV energy without entropy= -676.8007141374 energy(sigma->0) = -676.80071414 d Force = 0.2745061E-02[ 0.241E-02, 0.308E-02] d Energy = 0.2829366E-02-0.843E-04 d Force = 0.1836197E+01[ 0.184E+01, 0.184E+01] d Ewald = 0.1952744E+01-0.117E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002829 1 .order -0.002712 -0.003047 -0.002378 (g-gl).g = 0.871E-02 g.g = 0.123E-01 gl.gl = 0.191E-01 g(Force) = 0.120E-01 g(Stress)= 0.282E-03 ortho = 0.117E-02 gamma = 0.45592 trial = 0.23786 opt step = 0.95145 (harmonic = 1.08317) maximal distance =0.01509128 next E = -676.804822 (d E = -0.00694) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2871907E-02 (-0.3437520E+00) number of electron 560.0000047 magnetization augmentation part 35.1140359 magnetization free energy = -0.676797907590E+03 energy without entropy= -0.676797907590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6150989E-02 (-0.7655122E-02) number of electron 560.0000046 magnetization augmentation part 35.1112229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.676804058578E+03 energy without entropy= -0.676804058578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5835129E-03 (-0.1689494E-03) number of electron 560.0000046 magnetization augmentation part 35.1122408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 1.0491 1.7607 free energy = -0.676803475065E+03 energy without entropy= -0.676803475065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1019684E-03 (-0.1071596E-03) number of electron 560.0000046 magnetization augmentation part 35.1133609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 2.1711 0.9949 0.9949 free energy = -0.676803373097E+03 energy without entropy= -0.676803373097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1826105E-05 (-0.1774018E-04) number of electron 560.0000046 magnetization augmentation part 35.1133609 magnetization free energy = -0.676803371271E+03 energy without entropy= -0.676803371271E+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 -35.7011 2 -35.7011 3 -35.3060 4 -35.3060 5 -35.2045 6 -35.2045 7 -35.2045 8 -35.2045 9 -39.2942 10 -40.1304 11 -39.2307 12 -39.2307 13 -39.1390 14 -39.1390 15 -39.1390 16 -39.1390 17 -95.1421 18 -95.1421 19 -95.1421 20 -95.1421 21 -94.9696 22 -94.9696 23 -94.9696 24 -94.9696 25 -93.9716 26 -93.9716 27 -93.8723 28 -93.8723 29 -93.3501 30 -93.3501 31 -93.3501 32 -93.3501 33 -74.5372 34 -74.5372 35 -74.5372 36 -74.5372 37 -74.5703 38 -74.5703 39 -74.5703 40 -74.5703 41 -74.6612 42 -74.6612 43 -74.6612 44 -74.6612 45 -74.8481 46 -74.8481 47 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-0.068524 0.002427 -0.036392 12.76384 4.90815 2.63377 0.068524 0.002427 0.036392 13.17000 -0.00000 7.71479 -0.026434 0.000000 -0.001729 5.84818 -0.00000 1.71177 0.026434 -0.000000 0.001729 12.22914 -0.00000 9.00752 0.001227 0.000000 -0.002657 6.78904 -0.00000 0.41904 -0.001227 -0.000000 0.002657 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8033712709 eV energy without entropy= -676.8033712709 energy(sigma->0) = -676.80337127 d Force = 0.2885900E-02[-0.145E-02, 0.722E-02] d Energy = 0.2657133E-02 0.229E-03 d Force = 0.5497810E+01[ 0.549E+01, 0.550E+01] d Ewald = 0.5849130E+01-0.351E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2088517E-04 (-0.1173594E-01) number of electron 560.0000049 magnetization augmentation part 35.1129665 magnetization free energy = -0.676803352212E+03 energy without entropy= -0.676803352212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2044841E-03 (-0.2614194E-03) number of electron 560.0000049 magnetization augmentation part 35.1135161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 0.9705 free energy = -0.676803556696E+03 energy without entropy= -0.676803556696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2328215E-04 (-0.5571034E-05) number of electron 560.0000049 magnetization augmentation part 35.1135161 magnetization free energy = -0.676803533414E+03 energy without entropy= -0.676803533414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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17.55632 5.33872 4.46237 0.032031 -0.105265 -0.037975 7.59032 2.78363 4.56103 0.032031 0.105265 -0.037975 11.42731 2.78363 4.86525 -0.032031 0.105265 0.037975 17.07930 2.73434 9.27657 0.026290 -0.055085 0.065568 21.87035 2.73434 -0.04760 -0.026290 -0.055085 -0.065568 11.90434 5.38801 0.05105 -0.026290 0.055085 -0.065568 7.11329 5.38801 9.37522 0.026290 0.055085 0.065568 4.01452 -0.00000 2.54741 0.017897 -0.000000 0.008886 15.00311 -0.00000 6.87887 -0.017897 0.000000 -0.008886 2.05006 -0.00000 5.65389 0.003260 -0.000000 0.019844 16.96757 -0.00000 3.77239 -0.003260 0.000000 -0.019844 23.48937 6.35404 1.06032 -0.005517 -0.005925 0.019427 15.46027 6.35404 8.16865 0.005517 -0.005925 -0.019427 5.49426 1.76831 8.26730 0.005517 0.005925 -0.019427 13.52337 1.76831 1.15898 -0.005517 0.005925 0.019427 20.46142 3.77937 8.64328 -0.003523 -0.029569 0.036150 18.48822 3.77937 0.58568 0.003523 -0.029569 -0.036150 8.52221 4.34299 0.68434 0.003523 0.029569 -0.036150 10.49541 4.34299 8.74194 -0.003523 0.029569 0.036150 20.99840 4.26562 3.83834 -0.005483 0.056430 0.010908 17.95124 4.26562 5.39062 0.005483 0.056430 -0.010908 7.98524 3.85673 5.48928 0.005483 -0.056430 -0.010908 11.03239 3.85673 3.93700 -0.005483 -0.056430 0.010908 20.81678 5.10642 6.11232 0.017332 0.015842 -0.039504 18.13287 5.10642 3.11665 -0.017332 0.015842 0.039504 8.16686 3.01594 3.21530 -0.017332 -0.015842 0.039504 10.85077 3.01594 6.21098 0.017332 -0.015842 -0.039504 20.94803 6.67124 4.21983 -0.016721 0.054018 -0.012572 18.00161 6.67124 5.00913 0.016721 0.054018 0.012572 8.03561 1.45112 5.10779 0.016721 -0.054018 0.012572 10.98202 1.45112 4.31849 -0.016721 -0.054018 -0.012572 20.44146 1.37917 9.16644 0.010364 0.069778 0.025095 18.50818 1.37917 0.06253 -0.010364 0.069778 -0.025095 8.54218 6.74319 0.16118 -0.010364 -0.069778 -0.025095 10.47545 6.74319 9.26509 0.010364 -0.069778 0.025095 21.37800 3.03888 1.33241 0.020103 0.016830 0.031468 17.57164 3.03888 7.89655 -0.020103 0.016830 -0.031468 7.60564 5.08347 7.99521 -0.020103 -0.016830 -0.031468 11.41199 5.08347 1.43107 0.020103 -0.016830 0.031468 22.88066 5.40982 4.88156 0.031818 0.009930 -0.012865 16.06899 5.40982 4.34741 -0.031818 0.009930 0.012865 6.10298 2.71254 4.44606 -0.031818 -0.009930 0.012865 12.91465 2.71254 4.98022 0.031818 -0.009930 -0.012865 3.40927 2.69214 0.11584 0.013399 0.012114 0.013567 15.60836 2.69214 9.31044 -0.013399 0.012114 -0.013567 25.57437 5.43021 9.21178 -0.013399 -0.012114 -0.013567 13.37528 5.43021 0.01718 0.013399 -0.012114 0.013567 0.89284 -0.00000 2.53349 -0.038276 -0.000000 0.081963 18.12479 -0.00000 6.89279 0.038276 0.000000 -0.081963 9.98585 -0.00000 6.69533 -0.065817 0.000000 -0.030594 9.03178 -0.00000 2.73095 0.065817 -0.000000 0.030594 3.65986 2.75743 6.15663 0.027531 -0.012877 0.049125 15.35777 2.75743 3.26965 -0.027531 -0.012877 -0.049125 25.32378 5.36492 3.17099 -0.027531 0.012877 -0.049125 13.62586 5.36492 6.05797 0.027531 0.012877 0.049125 20.45654 5.87695 1.52750 -0.003099 0.059572 0.042588 18.49310 5.87695 7.70147 0.003099 0.059572 -0.042588 8.52710 2.24541 7.80012 0.003099 -0.059572 -0.042588 10.49053 2.24541 1.62615 -0.003099 -0.059572 0.042588 19.69828 2.19637 6.24276 0.034464 0.036078 -0.012308 19.25136 2.19637 2.98621 -0.034464 0.036078 0.012308 9.28536 5.92598 3.08487 -0.034464 -0.036078 0.012308 9.73227 5.92598 6.34141 0.034464 -0.036078 -0.012308 3.64783 3.02599 3.20947 -0.061563 0.073608 -0.026453 15.36980 3.02599 6.21681 0.061563 0.073608 0.026453 25.33580 5.09637 6.11816 0.061563 -0.073608 0.026453 13.61384 5.09637 3.11081 -0.061563 -0.073608 -0.026453 12.22662 -0.00000 8.02478 0.012788 0.000000 -0.001644 6.79100 -0.00000 1.40150 -0.012788 -0.000000 0.001644 1.83502 -0.00000 2.22650 0.041962 -0.000000 0.008982 17.18261 -0.00000 7.19978 -0.041962 0.000000 -0.008982 1.02308 -0.00000 3.51643 0.033227 0.000000 -0.006507 17.99455 -0.00000 5.90985 -0.033227 -0.000000 0.006507 10.88879 -0.00000 7.12767 0.044860 -0.000000 0.014080 8.12884 -0.00000 2.29861 -0.044860 0.000000 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0.008066 0.000224 -0.001062 18.44744 1.76067 3.33493 -0.008066 0.000224 0.001062 8.48144 6.36169 3.43358 -0.008066 -0.000224 0.001062 10.53619 6.36169 5.99270 0.008066 -0.000224 -0.001062 19.16149 1.48715 6.66142 -0.064947 -0.064350 -0.004429 19.78815 1.48715 2.56755 0.064947 -0.064350 0.004429 9.82215 6.63520 2.66621 0.064947 0.064350 0.004429 9.19548 6.63520 6.76007 -0.064947 0.064350 -0.004429 3.77015 2.05127 3.11219 0.016198 -0.077444 -0.006341 15.24748 2.05127 6.31409 -0.016198 -0.077444 0.006341 25.21348 6.07109 6.21543 -0.016198 0.077444 0.006341 13.73616 6.07109 3.01353 0.016198 0.077444 -0.006341 22.72956 3.21358 2.53531 0.053446 0.004397 0.028465 16.22008 3.21358 6.69365 -0.053446 0.004397 -0.028465 6.25408 4.90877 6.79231 -0.053446 -0.004397 -0.028465 12.76355 4.90877 2.63397 0.053446 -0.004397 0.028465 13.16961 -0.00000 7.71450 -0.021632 0.000000 -0.003777 5.84802 -0.00000 1.71177 0.021632 -0.000000 0.003777 12.22874 -0.00000 9.00706 0.001146 0.000000 -0.001740 6.78889 -0.00000 0.41922 -0.001146 -0.000000 0.001740 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8035334137 eV energy without entropy= -676.8035334137 energy(sigma->0) = -676.80353341 d Force = 0.1414046E-03[ 0.149E-04, 0.268E-03] d Energy = 0.1621428E-03-0.207E-04 d Force =-0.1012723E+01[-0.101E+01,-0.101E+01] d Ewald =-0.1077405E+01 0.647E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1241872E-02 (-0.1933100E-01) number of electron 560.0000046 magnetization augmentation part 35.1134105 magnetization free energy = -0.676804798567E+03 energy without entropy= -0.676804798567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3698856E-03 (-0.4256073E-03) number of electron 560.0000046 magnetization augmentation part 35.1124406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 0.8525 free energy = -0.676805168453E+03 energy without entropy= -0.676805168453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3208798E-04 (-0.5690439E-05) number of electron 560.0000046 magnetization augmentation part 35.1124406 magnetization free energy = -0.676805136365E+03 energy without entropy= -0.676805136365E+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 -35.7016 2 -35.7016 3 -35.3057 4 -35.3057 5 -35.2046 6 -35.2046 7 -35.2046 8 -35.2046 9 -39.2932 10 -40.1320 11 -39.2311 12 -39.2311 13 -39.1396 14 -39.1396 15 -39.1396 16 -39.1396 17 -95.1434 18 -95.1434 19 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13.37545 5.42968 0.01667 0.012677 -0.013296 0.011604 0.89375 -0.00000 2.53595 -0.042749 -0.000000 0.082812 18.12446 -0.00000 6.89001 0.042749 0.000000 -0.082812 9.98655 -0.00000 6.69489 -0.059256 0.000000 -0.026173 9.03167 -0.00000 2.73107 0.059256 -0.000000 0.026173 3.65961 2.75690 6.15666 0.021215 -0.007364 0.038802 15.35861 2.75690 3.26931 -0.021215 -0.007364 -0.038802 25.32503 5.36510 3.17042 -0.021215 0.007364 -0.038802 13.62603 5.36510 6.05777 0.021215 0.007364 0.038802 20.45787 5.87744 1.52687 -0.004477 0.052493 0.035857 18.49320 5.87744 7.70133 0.004477 0.052493 -0.035857 8.52677 2.24456 7.80021 0.004477 -0.052493 -0.035857 10.49144 2.24456 1.62575 -0.004477 -0.052493 0.035857 19.69923 2.19576 6.24306 0.026940 0.032984 -0.007674 19.25183 2.19576 2.98513 -0.026940 0.032984 0.007674 9.28541 5.92624 3.08402 -0.026940 -0.032984 0.007674 9.73281 5.92624 6.34194 0.026940 -0.032984 -0.007674 3.64800 3.02593 3.20897 -0.054092 0.069242 -0.020514 15.37021 3.02593 6.21700 0.054092 0.069242 0.020514 25.33664 5.09608 6.11811 0.054092 -0.069242 0.020514 13.61443 5.09608 3.11008 -0.054092 -0.069242 -0.020514 12.22692 -0.00000 8.02486 0.014718 0.000000 -0.002683 6.79130 -0.00000 1.40110 -0.014718 -0.000000 0.002683 1.83535 -0.00000 2.22752 0.046177 -0.000000 0.006072 17.18286 -0.00000 7.19844 -0.046177 0.000000 -0.006072 1.02579 -0.00000 3.51854 0.032363 -0.000000 0.001549 17.99242 -0.00000 5.90742 -0.032363 0.000000 -0.001549 10.88987 -0.00000 7.12700 0.034051 -0.000000 0.013936 8.12834 -0.00000 2.29897 -0.034051 0.000000 -0.013936 9.36802 -0.00000 7.44431 -0.010432 -0.000000 0.032434 9.65020 -0.00000 1.98165 0.010432 0.000000 -0.032434 4.26447 2.42049 6.89085 -0.023496 0.017363 -0.024997 14.75374 2.42049 2.53511 0.023496 0.017363 0.024997 24.72017 5.70152 2.43623 0.023496 -0.017363 0.024997 14.23090 5.70152 6.79197 -0.023496 -0.017363 -0.024997 3.08129 2.00033 5.90316 -0.014054 -0.009517 -0.011388 15.93693 2.00033 3.52281 0.014054 -0.009517 0.011388 25.90335 6.12167 3.42392 0.014054 0.009517 0.011388 13.04771 6.12167 5.80427 -0.014054 0.009517 -0.011388 21.33644 5.84070 1.07772 0.031581 -0.000149 0.013185 17.61463 5.84070 8.15048 -0.031581 -0.000149 -0.013185 7.64820 2.28130 8.24936 -0.031581 0.000149 -0.013185 11.37001 2.28130 1.17660 0.031581 0.000149 0.013185 20.66474 6.31041 2.39208 -0.057293 -0.022803 -0.054301 18.28633 6.31041 6.83612 0.057293 -0.022803 0.054301 8.31990 1.81160 6.93500 0.057293 0.022803 0.054301 10.69831 1.81160 2.49096 -0.057293 0.022803 -0.054301 20.50314 1.76057 5.89348 0.001923 -0.002604 0.002138 18.44793 1.76057 3.33471 -0.001923 -0.002604 -0.002138 8.48150 6.36143 3.43360 -0.001923 0.002604 -0.002138 10.53671 6.36143 5.99237 0.001923 0.002604 0.002138 19.16086 1.48626 6.65998 -0.053477 -0.057612 -0.011808 19.79021 1.48626 2.56822 0.053477 -0.057612 0.011808 9.82378 6.63574 2.66710 0.053477 0.057612 0.011808 9.19443 6.63574 6.75886 -0.053477 0.057612 -0.011808 3.77054 2.05099 3.11232 0.011358 -0.068943 -0.008118 15.24768 2.05099 6.31365 -0.011358 -0.068943 0.008118 25.21410 6.07101 6.21476 -0.011358 0.068943 0.008118 13.73696 6.07101 3.01343 0.011358 0.068943 -0.008118 22.73059 3.21396 2.53456 0.052657 -0.000378 0.026440 16.22048 3.21396 6.69364 -0.052657 -0.000378 -0.026440 6.25406 4.90804 6.79252 -0.052657 0.000378 -0.026440 12.76416 4.90804 2.63344 0.052657 0.000378 0.026440 13.16991 -0.00000 7.71436 -0.023728 0.000000 -0.002298 5.84831 -0.00000 1.71160 0.023728 -0.000000 0.002298 12.22910 -0.00000 9.00715 0.001396 0.000000 -0.002308 6.78912 -0.00000 0.41881 -0.001396 -0.000000 0.002308 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8051363650 eV energy without entropy= -676.8051363650 energy(sigma->0) = -676.80513636 d Force = 0.1582400E-02[ 0.149E-02, 0.167E-02] d Energy = 0.1602951E-02-0.206E-04 d Force = 0.9555430E+00[ 0.956E+00, 0.955E+00] d Ewald = 0.9826365E+00-0.271E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001603 1 .order -0.001611 -0.001696 -0.001527 (g-gl).g = 0.244E-01 g.g = 0.212E-01 gl.gl = 0.123E-01 g(Force) = 0.204E-01 g(Stress)= 0.784E-03 ortho =-0.370E-03 gamma = 1.99025 trial = 0.08303 opt step = 0.33212 (harmonic = 0.83225) maximal distance =0.01101689 next E = -676.812033 (d E = -0.00850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6546032E-03 (-0.1701308E+00) number of electron 560.0000037 magnetization augmentation part 35.1145095 magnetization free energy = -0.676805823056E+03 energy without entropy= -0.676805823056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2940172E-02 (-0.3525966E-02) number of electron 560.0000037 magnetization augmentation part 35.1112900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 0.9050 free energy = -0.676808763228E+03 energy without entropy= -0.676808763228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2406153E-03 (-0.5982205E-04) number of electron 560.0000037 magnetization augmentation part 35.1121761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 1.0195 1.8378 free energy = -0.676808522613E+03 energy without entropy= -0.676808522613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2809980E-04 (-0.5990632E-04) number of electron 560.0000037 magnetization augmentation part 35.1121761 magnetization free energy = -0.676808494513E+03 energy without entropy= -0.676808494513E+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 -35.6995 2 -35.6995 3 -35.3056 4 -35.3056 5 -35.2034 6 -35.2034 7 -35.2034 8 -35.2034 9 -39.2879 10 -40.1463 11 -39.2351 12 -39.2351 13 -39.1438 14 -39.1438 15 -39.1438 16 -39.1438 17 -95.1448 18 -95.1448 19 -95.1448 20 -95.1448 21 -94.9679 22 -94.9680 23 -94.9679 24 -94.9680 25 -93.9760 26 -93.9760 27 -93.8763 28 -93.8763 29 -93.3481 30 -93.3481 31 -93.3481 32 -93.3481 33 -74.5345 34 -74.5345 35 -74.5345 36 -74.5345 37 -74.5830 38 -74.5830 39 -74.5830 40 -74.5830 41 -74.6699 42 -74.6699 43 -74.6699 44 -74.6699 45 -74.8413 46 -74.8412 47 -74.8413 48 -74.8412 49 -74.6977 50 -74.6978 51 -74.6977 52 -74.6978 53 -74.6086 54 -74.6086 55 -74.6086 56 -74.6086 57 -74.7237 58 -74.7237 59 -74.7237 60 -74.7237 61 -74.2702 62 -74.2702 63 -74.2702 64 -74.2702 65 -75.7627 66 -75.7627 67 -74.9623 68 -74.9623 69 -75.3275 70 -75.3275 71 -75.3275 72 -75.3275 73 -75.0046 74 -75.0046 75 -75.0046 76 -75.0046 77 -75.0743 78 -75.0743 79 -75.0743 80 -75.0743 81 -75.1893 82 -75.1894 83 -75.1893 84 -75.1894 85 -75.0715 86 -75.0715 87 -39.0794 88 -39.0794 89 -39.2102 90 -39.2102 91 -38.0234 92 -38.0234 93 -39.0276 94 -39.0276 95 -38.3615 96 -38.3616 97 -38.3615 98 -38.3616 99 -38.9539 100 -38.9538 101 -38.9539 102 -38.9538 103 -38.4180 104 -38.4180 105 -38.4180 106 -38.4180 107 -38.6013 108 -38.6013 109 -38.6013 110 -38.6013 111 -38.7896 112 -38.7895 113 -38.7896 114 -38.7895 115 -38.6327 116 -38.6328 117 -38.6327 118 -38.6328 119 -38.7147 120 -38.7146 121 -38.7147 122 -38.7146 123 -38.3964 124 -38.3963 125 -38.3964 126 -38.3963 127 -38.5489 128 -38.5489 129 -38.6950 130 -38.6950 E-fermi : -0.2690 XC(G=0): -8.4443 alpha+bet : -7.5686 Fermi energy: -0.2689707097 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4143 2.00000 2 -28.4143 2.00000 3 -28.0357 2.00000 4 -28.0357 2.00000 5 -27.9290 2.00000 6 -27.9290 2.00000 7 -27.9222 2.00000 8 -27.9222 2.00000 9 -23.5490 2.00000 10 -23.5412 2.00000 11 -23.4917 2.00000 12 -23.4895 2.00000 13 -23.3434 2.00000 14 -23.3351 2.00000 15 -23.2862 2.00000 16 -23.2798 2.00000 17 -20.4611 2.00000 18 -20.4533 2.00000 19 -20.0012 2.00000 20 -19.9953 2.00000 21 -19.9576 2.00000 22 -19.9452 2.00000 23 -19.9073 2.00000 24 -19.9055 2.00000 25 -19.8410 2.00000 26 -19.8378 2.00000 27 -19.8081 2.00000 28 -19.7814 2.00000 29 -19.7769 2.00000 30 -19.7562 2.00000 31 -19.7455 2.00000 32 -19.7386 2.00000 33 -19.7298 2.00000 34 -19.7223 2.00000 35 -19.6945 2.00000 36 -19.6636 2.00000 37 -19.4460 2.00000 38 -19.4070 2.00000 39 -19.3624 2.00000 40 -19.3590 2.00000 41 -19.3229 2.00000 42 -19.3206 2.00000 43 -19.3159 2.00000 44 -19.3086 2.00000 45 -19.3059 2.00000 46 -19.2943 2.00000 47 -19.2652 2.00000 48 -19.2274 2.00000 49 -19.2253 2.00000 50 -19.2123 2.00000 51 -19.1874 2.00000 52 -19.1719 2.00000 53 -19.1693 2.00000 54 -19.1415 2.00000 55 -19.1190 2.00000 56 -19.1013 2.00000 57 -19.0908 2.00000 58 -19.0884 2.00000 59 -19.0374 2.00000 60 -19.0124 2.00000 61 -18.9824 2.00000 62 -18.9612 2.00000 63 -13.6146 2.00000 64 -13.6130 2.00000 65 -13.3956 2.00000 66 -13.3947 2.00000 67 -13.0868 2.00000 68 -13.0833 2.00000 69 -12.9449 2.00000 70 -12.9414 2.00000 71 -11.9376 2.00000 72 -11.9372 2.00000 73 -11.9000 2.00000 74 -11.8986 2.00000 75 -11.8819 2.00000 76 -11.8816 2.00000 77 -11.5829 2.00000 78 -11.5823 2.00000 79 -11.5311 2.00000 80 -11.5248 2.00000 81 -11.5213 2.00000 82 -11.5203 2.00000 83 -11.5009 2.00000 84 -11.4952 2.00000 85 -11.4619 2.00000 86 -11.4578 2.00000 87 -11.4319 2.00000 88 -11.4304 2.00000 89 -11.4127 2.00000 90 -11.4121 2.00000 91 -11.4101 2.00000 92 -11.4059 2.00000 93 -11.3897 2.00000 94 -11.3878 2.00000 95 -9.6485 2.00000 96 -9.4767 2.00000 97 -9.4359 2.00000 98 -9.3697 2.00000 99 -9.2659 2.00000 100 -9.0948 2.00000 101 -9.0415 2.00000 102 -8.9307 2.00000 103 -8.1693 2.00000 104 -8.1590 2.00000 105 -7.9393 2.00000 106 -7.8871 2.00000 107 -7.8867 2.00000 108 -7.8676 2.00000 109 -7.8467 2.00000 110 -7.7894 2.00000 111 -7.7843 2.00000 112 -7.7059 2.00000 113 -7.6946 2.00000 114 -7.6864 2.00000 115 -7.6641 2.00000 116 -7.6498 2.00000 117 -7.6487 2.00000 118 -7.5719 2.00000 119 -7.5182 2.00000 120 -7.4973 2.00000 121 -7.4653 2.00000 122 -7.4102 2.00000 123 -7.4097 2.00000 124 -7.2687 2.00000 125 -7.2376 2.00000 126 -7.1583 2.00000 127 -7.1504 2.00000 128 -7.0989 2.00000 129 -6.9740 2.00000 130 -6.9647 2.00000 131 -6.8226 2.00000 132 -6.8088 2.00000 133 -6.7937 2.00000 134 -6.7623 2.00000 135 -6.7411 2.00000 136 -6.6956 2.00000 137 -6.6265 2.00000 138 -6.5780 2.00000 139 -6.5647 2.00000 140 -6.4943 2.00000 141 -6.4494 2.00000 142 -6.4081 2.00000 143 -6.3242 2.00000 144 -6.3226 2.00000 145 -6.1853 2.00000 146 -6.1554 2.00000 147 -5.9930 2.00000 148 -5.9449 2.00000 149 -5.5526 2.00000 150 -5.5035 2.00000 151 -5.4390 2.00000 152 -5.4292 2.00000 153 -5.3774 2.00000 154 -5.3657 2.00000 155 -5.1669 2.00000 156 -5.1012 2.00000 157 -5.0733 2.00000 158 -4.8822 2.00000 159 -4.8537 2.00000 160 -4.8186 2.00000 161 -4.7093 2.00000 162 -4.6529 2.00000 163 -4.5747 2.00000 164 -4.5574 2.00000 165 -4.5253 2.00000 166 -4.4555 2.00000 167 -4.3757 2.00000 168 -4.3737 2.00000 169 -3.9351 2.00000 170 -3.8545 2.00000 171 -3.7627 2.00000 172 -3.7530 2.00000 173 -3.7355 2.00000 174 -3.6716 2.00000 175 -3.6325 2.00000 176 -3.6223 2.00000 177 -3.6071 2.00000 178 -3.6043 2.00000 179 -3.6031 2.00000 180 -3.5827 2.00000 181 -3.5737 2.00000 182 -3.5028 2.00000 183 -3.4412 2.00000 184 -3.4195 2.00000 185 -3.4031 2.00000 186 -3.3740 2.00000 187 -3.3696 2.00000 188 -3.3114 2.00000 189 -3.2999 2.00000 190 -3.2482 2.00000 191 -3.1860 2.00000 192 -3.1852 2.00000 193 -3.1768 2.00000 194 -3.1241 2.00000 195 -3.1141 2.00000 196 -3.1065 2.00000 197 -3.0795 2.00000 198 -3.0278 2.00000 199 -3.0246 2.00000 200 -3.0010 2.00000 201 -2.9687 2.00000 202 -2.8662 2.00000 203 -2.8293 2.00000 204 -2.8266 2.00000 205 -2.8122 2.00000 206 -2.7757 2.00000 207 -2.7475 2.00000 208 -2.7182 2.00000 209 -2.6386 2.00000 210 -2.5970 2.00000 211 -2.5325 2.00000 212 -2.5102 2.00000 213 -2.5014 2.00000 214 -2.4604 2.00000 215 -2.4229 2.00000 216 -2.4110 2.00000 217 -2.3392 2.00000 218 -2.2724 2.00000 219 -2.2024 2.00000 220 -2.1391 2.00000 221 -2.1240 2.00000 222 -2.0644 2.00000 223 -2.0555 2.00000 224 -2.0128 2.00000 225 -2.0031 2.00000 226 -1.9931 2.00000 227 -1.9899 2.00000 228 -1.9794 2.00000 229 -1.8552 2.00000 230 -1.8248 2.00000 231 -1.8020 2.00000 232 -1.7547 2.00000 233 -1.7334 2.00000 234 -1.7021 2.00000 235 -1.6677 2.00000 236 -1.6570 2.00000 237 -1.6521 2.00000 238 -1.6480 2.00000 239 -1.5968 2.00000 240 -1.5430 2.00000 241 -1.4838 2.00000 242 -1.4797 2.00000 243 -1.4676 2.00000 244 -1.4568 2.00000 245 -1.3857 2.00000 246 -1.3367 2.00000 247 -1.3249 2.00000 248 -1.3240 2.00000 249 -1.2932 2.00000 250 -1.2768 2.00000 251 -1.2633 2.00000 252 -1.2469 2.00000 253 -1.2182 2.00000 254 -1.1999 2.00000 255 -1.1993 2.00000 256 -1.1714 2.00000 257 -1.1450 2.00000 258 -1.1425 2.00000 259 -1.1295 2.00000 260 -1.1126 2.00000 261 -1.1035 2.00000 262 -1.0827 2.00000 263 -1.0768 2.00000 264 -1.0753 2.00000 265 -1.0416 2.00000 266 -1.0147 2.00000 267 -0.9942 2.00000 268 -0.9901 2.00000 269 -0.9671 2.00000 270 -0.9652 2.00000 271 -0.9270 2.00000 272 -0.9253 2.00000 273 -0.8982 2.00000 274 -0.8903 2.00000 275 -0.8108 2.00000 276 -0.7931 2.00000 277 -0.7848 2.00000 278 -0.7628 2.00000 279 -0.5929 2.00000 280 -0.5797 2.00000 281 4.2706 0.00000 282 5.3958 0.00000 283 5.4927 0.00000 284 6.0503 0.00000 285 6.0739 0.00000 286 6.1146 0.00000 287 6.1753 0.00000 288 6.2726 0.00000 289 6.4207 0.00000 290 6.4625 0.00000 291 6.6888 0.00000 292 6.7110 0.00000 293 6.7140 0.00000 294 6.8264 0.00000 295 6.8753 0.00000 296 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-0.002825 12.23017 -0.00000 9.00743 0.002042 0.000000 -0.003680 6.78980 -0.00000 0.41758 -0.002042 -0.000000 0.003680 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8084945129 eV energy without entropy= -676.8084945129 energy(sigma->0) = -676.80849451 d Force = 0.3028023E-02[ 0.158E-02, 0.447E-02] d Energy = 0.3358148E-02-0.330E-03 d Force = 0.2869462E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2951214E+01-0.818E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1093090E-01 (-0.6866135E+00) number of electron 560.0000021 magnetization augmentation part 35.1153451 magnetization free energy = -0.676797591715E+03 energy without entropy= -0.676797591715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1219022E-01 (-0.1442171E-01) number of electron 560.0000021 magnetization augmentation part 35.1094090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 free energy = -0.676809781936E+03 energy without entropy= -0.676809781936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9924836E-03 (-0.2347590E-03) number of electron 560.0000021 magnetization augmentation part 35.1109351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 1.0174 1.8288 free energy = -0.676808789452E+03 energy without entropy= -0.676808789452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1224889E-03 (-0.2448589E-03) number of electron 560.0000021 magnetization augmentation part 35.1135571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 2.1679 0.9748 0.9748 free energy = -0.676808666963E+03 energy without entropy= -0.676808666963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1112976E-04 (-0.4108886E-04) number of electron 560.0000021 magnetization augmentation part 35.1135571 magnetization free energy = -0.676808678093E+03 energy without entropy= -0.676808678093E+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 -35.6955 2 -35.6955 3 -35.3057 4 -35.3057 5 -35.2009 6 -35.2009 7 -35.2009 8 -35.2009 9 -39.2782 10 -40.1729 11 -39.2422 12 -39.2422 13 -39.1520 14 -39.1520 15 -39.1520 16 -39.1520 17 -95.1492 18 -95.1492 19 -95.1492 20 -95.1492 21 -94.9675 22 -94.9675 23 -94.9675 24 -94.9675 25 -93.9818 26 -93.9818 27 -93.8847 28 -93.8847 29 -93.3452 30 -93.3452 31 -93.3452 32 -93.3452 33 -74.5365 34 -74.5365 35 -74.5365 36 -74.5365 37 -74.6040 38 -74.6040 39 -74.6040 40 -74.6040 41 -74.6801 42 -74.6801 43 -74.6801 44 -74.6801 45 -74.8377 46 -74.8377 47 -74.8377 48 -74.8377 49 -74.7091 50 -74.7091 51 -74.7091 52 -74.7091 53 -74.6125 54 -74.6125 55 -74.6125 56 -74.6125 57 -74.7180 58 -74.7179 59 -74.7180 60 -74.7179 61 -74.2531 62 -74.2531 63 -74.2531 64 -74.2531 65 -75.7603 66 -75.7603 67 -74.9528 68 -74.9528 69 -75.3229 70 -75.3229 71 -75.3229 72 -75.3229 73 -75.0032 74 -75.0032 75 -75.0032 76 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311 7.6797 0.00000 312 7.7562 0.00000 313 7.8102 0.00000 314 7.8344 0.00000 315 7.8915 0.00000 316 7.8940 0.00000 317 7.9006 0.00000 318 7.9082 0.00000 319 7.9243 0.00000 320 7.9255 0.00000 321 7.9440 0.00000 322 8.0114 0.00000 323 8.0381 0.00000 324 8.0881 0.00000 325 8.0974 0.00000 326 8.1487 0.00000 327 8.1489 0.00000 328 8.1903 0.00000 329 8.2354 0.00000 330 8.3064 0.00000 331 8.3101 0.00000 332 8.3142 0.00000 333 8.3413 0.00000 334 8.3559 0.00000 335 8.4482 0.00000 336 8.4737 0.00000 337 8.4940 0.00000 338 8.5051 0.00000 339 8.5187 0.00000 340 8.5194 0.00000 341 8.5528 0.00000 342 8.5621 0.00000 343 8.5939 0.00000 344 8.6141 0.00000 345 8.7228 0.00000 346 8.7274 0.00000 347 8.7573 0.00000 348 8.7670 0.00000 349 8.7716 0.00000 350 8.8372 0.00000 351 8.8963 0.00000 352 8.9363 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4103 2.00000 2 -28.4103 2.00000 3 -28.0358 2.00000 4 -28.0358 2.00000 5 -27.9265 2.00000 6 -27.9265 2.00000 7 -27.9197 2.00000 8 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-0.00000 0.41512 -0.003344 -0.000000 0.006619 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8086780928 eV energy without entropy= -676.8086780928 energy(sigma->0) = -676.80867809 d Force =-0.5901768E-03[-0.434E-02, 0.316E-02] d Energy = 0.1835798E-03-0.774E-03 d Force = 0.5751993E+01[ 0.576E+01, 0.574E+01] d Ewald = 0.5917116E+01-0.165E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2309114E-02 (-0.2075267E+00) number of electron 560.0000029 magnetization augmentation part 35.1116760 magnetization free energy = -0.676806357849E+03 energy without entropy= -0.676806357849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3697112E-02 (-0.4415928E-02) number of electron 560.0000029 magnetization augmentation part 35.1153640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 0.8658 free energy = -0.676810054961E+03 energy without entropy= -0.676810054961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3398196E-03 (-0.7410389E-04) number of electron 560.0000029 magnetization augmentation part 35.1139936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 1.0273 1.7784 free energy = -0.676809715141E+03 energy without entropy= -0.676809715141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6017546E-04 (-0.8035283E-04) number of electron 560.0000029 magnetization augmentation part 35.1139936 magnetization free energy = -0.676809654966E+03 energy without entropy= -0.676809654966E+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 -35.6969 2 -35.6969 3 -35.3059 4 -35.3059 5 -35.2014 6 -35.2014 7 -35.2014 8 -35.2014 9 -39.2830 10 -40.1609 11 -39.2385 12 -39.2386 13 -39.1486 14 -39.1485 15 -39.1486 16 -39.1485 17 -95.1487 18 -95.1487 19 -95.1487 20 -95.1487 21 -94.9682 22 -94.9682 23 -94.9682 24 -94.9682 25 -93.9788 26 -93.9788 27 -93.8810 28 -93.8810 29 -93.3457 30 -93.3457 31 -93.3457 32 -93.3457 33 -74.5403 34 -74.5403 35 -74.5403 36 -74.5403 37 -74.5962 38 -74.5962 39 -74.5962 40 -74.5962 41 -74.6760 42 -74.6760 43 -74.6760 44 -74.6760 45 -74.8415 46 -74.8415 47 -74.8415 48 -74.8415 49 -74.7002 50 -74.7002 51 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8.7538 0.00000 348 8.7657 0.00000 349 8.7734 0.00000 350 8.8418 0.00000 351 8.8972 0.00000 352 8.9350 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4117 2.00000 2 -28.4117 2.00000 3 -28.0359 2.00000 4 -28.0359 2.00000 5 -27.9270 2.00000 6 -27.9270 2.00000 7 -27.9202 2.00000 8 -27.9202 2.00000 9 -23.5544 2.00000 10 -23.5482 2.00000 11 -23.4987 2.00000 12 -23.4949 2.00000 13 -23.3432 2.00000 14 -23.3340 2.00000 15 -23.2851 2.00000 16 -23.2794 2.00000 17 -20.4590 2.00000 18 -20.4513 2.00000 19 -19.9953 2.00000 20 -19.9940 2.00000 21 -19.9545 2.00000 22 -19.9407 2.00000 23 -19.9049 2.00000 24 -19.9048 2.00000 25 -19.8385 2.00000 26 -19.8368 2.00000 27 -19.7876 2.00000 28 -19.7838 2.00000 29 -19.7624 2.00000 30 -19.7551 2.00000 31 -19.7456 2.00000 32 -19.7411 2.00000 33 -19.7236 2.00000 34 -19.7116 2.00000 35 -19.6794 2.00000 36 -19.6477 2.00000 37 -19.4447 2.00000 38 -19.4024 2.00000 39 -19.3687 2.00000 40 -19.3642 2.00000 41 -19.3327 2.00000 42 -19.3306 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0.133E-13 -.127E-13 -.355E-14 -.105E-11 -.136E-10 0.506E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40379 -0.00000 3.94400 0.003090 0.000000 -0.012533 5.61777 -0.00000 5.48016 -0.003090 -0.000000 0.012533 2.89065 -0.00000 8.85609 0.001724 -0.000000 0.003829 16.13090 -0.00000 0.56806 -0.001724 0.000000 -0.003829 23.00673 4.96282 7.92183 0.001646 0.000612 -0.002890 15.95247 4.96282 1.30198 -0.001646 0.000612 0.002890 5.98365 3.15717 1.40215 -0.001646 -0.000612 0.002890 13.03790 3.15717 8.02200 0.001646 -0.000612 -0.002890 9.51078 -0.00000 4.71208 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.52636 4.05999 4.76216 -0.000000 0.000000 0.000000 14.49519 4.05999 4.66199 -0.000000 0.000000 0.000000 19.71684 4.03893 2.20355 0.003259 -0.015547 -0.009027 19.24235 4.03893 7.02027 -0.003259 -0.015547 0.009027 9.27353 4.08105 7.12044 -0.003259 0.015547 0.009027 9.74802 4.08105 2.30372 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0.038872 0.000000 -0.007906 12.23113 -0.00000 9.00768 0.002541 0.000000 -0.005233 6.79042 -0.00000 0.41648 -0.002541 -0.000000 0.005233 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8096549657 eV energy without entropy= -676.8096549657 energy(sigma->0) = -676.80965497 d Force = 0.6744590E-03[-0.104E-02, 0.239E-02] d Energy = 0.9768730E-03-0.302E-03 d Force =-0.3171873E+01[-0.317E+01,-0.317E+01] d Ewald =-0.3261142E+01 0.893E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1031625E-02 (-0.5159516E-01) number of electron 560.0000025 magnetization augmentation part 35.1132469 magnetization free energy = -0.676808683516E+03 energy without entropy= -0.676808683516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9206181E-03 (-0.1069715E-02) number of electron 560.0000025 magnetization augmentation part 35.1118340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 0.8547 free energy = -0.676809604134E+03 energy without entropy= -0.676809604134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.8338672E-04 (-0.1603946E-04) number of electron 560.0000025 magnetization augmentation part 35.1118340 magnetization free energy = -0.676809520747E+03 energy without entropy= -0.676809520747E+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 -35.6969 2 -35.6969 3 -35.3058 4 -35.3058 5 -35.2015 6 -35.2015 7 -35.2015 8 -35.2015 9 -39.2818 10 -40.1645 11 -39.2398 12 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-0.022426 15.24914 2.04900 6.31039 0.022318 -0.010218 0.022426 25.21866 6.07040 6.20985 0.022318 0.010218 0.022426 13.74289 6.07040 3.01269 -0.022318 0.010218 -0.022426 22.73814 3.21673 2.52901 0.051501 -0.034650 0.010951 16.22342 3.21673 6.69354 -0.051501 -0.034650 -0.010951 6.25390 4.90267 6.79408 -0.051501 0.034650 -0.010951 12.76862 4.90267 2.62955 0.051501 0.034650 0.010951 13.17209 -0.00000 7.71332 -0.042432 -0.000000 0.010375 5.85043 -0.00000 1.71031 0.042432 0.000000 -0.010375 12.23172 -0.00000 9.00783 0.002948 0.000000 -0.006177 6.79079 -0.00000 0.41580 -0.002948 -0.000000 0.006177 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8095207472 eV energy without entropy= -676.8095207472 energy(sigma->0) = -676.80952075 d Force =-0.1169837E-06[-0.520E-03, 0.520E-03] d Energy =-0.1342185E-03 0.134E-03 d Force = 0.1584331E+01[ 0.159E+01, 0.158E+01] d Ewald = 0.1629369E+01-0.450E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1536529E-03 (-0.1032618E-01) number of electron 560.0000026 magnetization augmentation part 35.1128005 magnetization free energy = -0.676809450481E+03 energy without entropy= -0.676809450481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2257184E-03 (-0.2495688E-03) number of electron 560.0000026 magnetization augmentation part 35.1133826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 0.7996 free energy = -0.676809676199E+03 energy without entropy= -0.676809676199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1932726E-04 (-0.2921911E-05) number of electron 560.0000026 magnetization augmentation part 35.1133826 magnetization free energy = -0.676809656872E+03 energy without entropy= -0.676809656872E+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 -35.6964 2 -35.6964 3 -35.3057 4 -35.3057 5 -35.2012 6 -35.2012 7 -35.2012 8 -35.2012 9 -39.2814 10 -40.1650 11 -39.2399 12 -39.2399 13 -39.1497 14 -39.1497 15 -39.1497 16 -39.1497 17 -95.1484 18 -95.1484 19 -95.1484 20 -95.1484 21 -94.9679 22 -94.9680 23 -94.9679 24 -94.9680 25 -93.9795 26 -93.9795 27 -93.8814 28 -93.8814 29 -93.3455 30 -93.3455 31 -93.3455 32 -93.3455 33 -74.5369 34 -74.5369 35 -74.5369 36 -74.5369 37 -74.5971 38 -74.5971 39 -74.5971 40 -74.5971 41 -74.6769 42 -74.6769 43 -74.6769 44 -74.6769 45 -74.8402 46 -74.8401 47 -74.8402 48 -74.8401 49 -74.7040 50 -74.7040 51 -74.7040 52 -74.7040 53 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alpha+bet : -7.5683 Fermi energy: -0.2692710364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4112 2.00000 2 -28.4112 2.00000 3 -28.0358 2.00000 4 -28.0357 2.00000 5 -27.9267 2.00000 6 -27.9267 2.00000 7 -27.9200 2.00000 8 -27.9199 2.00000 9 -23.5562 2.00000 10 -23.5485 2.00000 11 -23.4989 2.00000 12 -23.4967 2.00000 13 -23.3424 2.00000 14 -23.3340 2.00000 15 -23.2850 2.00000 16 -23.2785 2.00000 17 -20.4612 2.00000 18 -20.4536 2.00000 19 -19.9975 2.00000 20 -19.9917 2.00000 21 -19.9523 2.00000 22 -19.9402 2.00000 23 -19.9059 2.00000 24 -19.9041 2.00000 25 -19.8347 2.00000 26 -19.8314 2.00000 27 -19.8022 2.00000 28 -19.7768 2.00000 29 -19.7584 2.00000 30 -19.7536 2.00000 31 -19.7446 2.00000 32 -19.7364 2.00000 33 -19.7287 2.00000 34 -19.7066 2.00000 35 -19.6779 2.00000 36 -19.6467 2.00000 37 -19.4450 2.00000 38 -19.4006 2.00000 39 -19.3667 2.00000 40 -19.3647 2.00000 41 -19.3365 2.00000 42 -19.3297 2.00000 43 -19.3265 2.00000 44 -19.3157 2.00000 45 -19.3153 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-.711E-14 0.782E-11 -.508E-10 0.297E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40434 -0.00000 3.94351 0.002788 0.000000 -0.012634 5.61776 -0.00000 5.48035 -0.002788 -0.000000 0.012634 2.88989 -0.00000 8.85634 0.003089 -0.000000 0.003441 16.13221 -0.00000 0.56751 -0.003089 0.000000 -0.003441 23.00742 4.96272 7.92125 0.002208 0.000004 -0.001934 15.95311 4.96272 1.30185 -0.002208 0.000004 0.001934 5.98389 3.15694 1.40223 -0.002208 -0.000004 0.001934 13.03821 3.15694 8.02163 0.002208 -0.000004 -0.001934 9.51105 -0.00000 4.71193 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.52644 4.05983 4.76212 -0.000000 0.000000 -0.000000 14.49566 4.05983 4.66174 -0.000000 0.000000 -0.000000 19.71810 4.03893 2.20356 0.000281 -0.017431 -0.012101 19.24243 4.03893 7.01954 -0.000281 -0.017431 0.012101 9.27322 4.08073 7.11992 -0.000281 0.017431 0.012101 9.74888 4.08073 2.30394 0.000281 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0.000000 -0.009442 12.23147 -0.00000 9.00776 0.002751 0.000000 -0.005539 6.79063 -0.00000 0.41609 -0.002751 -0.000000 0.005539 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8096568721 eV energy without entropy= -676.8096568721 energy(sigma->0) = -676.80965687 d Force = 0.1804187E-03[ 0.134E-03, 0.227E-03] d Energy = 0.1361250E-03 0.443E-04 d Force =-0.6904810E+00[-0.690E+00,-0.691E+00] d Ewald =-0.7100134E+00 0.195E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1632750E-02 (-0.2059462E-01) number of electron 560.0000025 magnetization augmentation part 35.1115089 magnetization free energy = -0.676811308950E+03 energy without entropy= -0.676811308950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3711414E-03 (-0.4614180E-03) number of electron 560.0000025 magnetization augmentation part 35.1122405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 1.0455 free energy = -0.676811680091E+03 energy without entropy= -0.676811680091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5075931E-04 (-0.1336186E-04) number of electron 560.0000025 magnetization augmentation part 35.1122405 magnetization free energy = -0.676811629332E+03 energy without entropy= -0.676811629332E+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 -35.6963 2 -35.6963 3 -35.3066 4 -35.3066 5 -35.2019 6 -35.2019 7 -35.2019 8 -35.2019 9 -39.2800 10 -40.1657 11 -39.2387 12 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6.66997 4.21437 -0.027579 -0.017797 0.015984 18.00567 6.66997 5.00718 0.027579 -0.017797 -0.015984 8.03602 1.44911 5.10797 0.027579 0.017797 -0.015984 10.98650 1.44911 4.31515 -0.027579 0.017797 0.015984 20.44703 1.38053 9.16419 -0.046359 0.019325 0.035349 18.51478 1.38053 0.05736 0.046359 0.019325 -0.035349 8.54514 6.73855 0.15815 0.046359 -0.019325 -0.035349 10.47738 6.73855 9.26497 -0.046359 -0.019325 0.035349 21.39043 3.04186 1.33102 -0.013937 -0.001321 -0.023198 17.57138 3.04186 7.89053 0.013937 -0.001321 0.023198 7.60174 5.07722 7.99131 0.013937 0.001321 0.023198 11.42079 5.07722 1.43181 -0.013937 0.001321 -0.023198 22.88594 5.40715 4.87643 0.047126 -0.008639 -0.013832 16.07587 5.40715 4.34512 -0.047126 -0.008639 0.013832 6.10623 2.71193 4.44591 -0.047126 0.008639 0.013832 12.91629 2.71193 4.97721 0.047126 0.008639 -0.013832 3.40728 2.69377 0.11333 0.030498 0.015711 -0.005057 15.61524 2.69377 9.30979 -0.030498 0.015711 0.005057 25.58488 5.42531 9.20901 -0.030498 -0.015711 0.005057 13.37693 5.42531 0.01254 0.030498 -0.015711 -0.005057 0.90013 -0.00000 2.55481 -0.010354 -0.000000 0.022712 18.12239 -0.00000 6.86831 0.010354 0.000000 -0.022712 9.99140 -0.00000 6.69145 -0.016585 -0.000000 0.007097 9.03112 -0.00000 2.73167 0.016585 0.000000 -0.007097 3.65749 2.75317 6.15645 -0.013659 0.030537 -0.026737 15.36503 2.75317 3.26667 0.013659 0.030537 0.026737 25.33468 5.36591 3.16588 0.013659 -0.030537 0.026737 13.62713 5.36591 6.05566 -0.013659 -0.030537 -0.026737 20.46780 5.88100 1.52173 -0.014009 -0.008739 -0.014485 18.49401 5.88100 7.69982 0.014009 -0.008739 0.014485 8.52437 2.23807 7.80060 0.014009 0.008739 0.014485 10.49815 2.23807 1.62251 -0.014009 0.008739 -0.014485 19.70625 2.19122 6.24514 -0.015839 0.020997 0.014888 19.25556 2.19122 2.97641 0.015839 0.020997 -0.014888 9.28592 5.92786 3.07720 0.015839 -0.020997 -0.014888 9.73660 5.92786 6.34592 -0.015839 -0.020997 0.014888 3.64915 3.02580 3.20528 0.018268 0.012237 0.029500 15.37337 3.02580 6.21784 -0.018268 0.012237 -0.029500 25.34301 5.09327 6.11706 -0.018268 -0.012237 -0.029500 13.61880 5.09327 3.10449 0.018268 -0.012237 0.029500 12.22936 -0.00000 8.02506 0.009084 0.000000 -0.004184 6.79316 -0.00000 1.39806 -0.009084 -0.000000 0.004184 1.83844 -0.00000 2.23517 0.025134 -0.000000 0.004497 17.18409 -0.00000 7.18795 -0.025134 0.000000 -0.004497 1.04661 -0.00000 3.53515 0.022216 -0.000000 0.052529 17.97591 -0.00000 5.88797 -0.022216 0.000000 -0.052529 10.89764 -0.00000 7.12175 -0.044177 -0.000000 0.009686 8.12489 -0.00000 2.30137 0.044177 0.000000 -0.009686 9.37236 -0.00000 7.44118 0.020382 -0.000000 0.020419 9.65016 -0.00000 1.98194 -0.020382 0.000000 -0.020419 4.26105 2.41794 6.89070 -0.007331 -0.009203 0.003002 14.76147 2.41794 2.53242 0.007331 -0.009203 -0.003002 24.73111 5.70113 2.43164 0.007331 0.009203 -0.003002 14.23070 5.70113 6.78991 -0.007331 0.009203 0.003002 3.07581 1.99949 5.90128 0.006360 -0.006735 0.004064 15.94671 1.99949 3.52184 -0.006360 -0.006735 -0.004064 25.91636 6.11958 3.42105 -0.006360 0.006735 -0.004064 13.04545 6.11958 5.80049 0.006360 0.006735 0.004064 21.34750 5.83925 1.07385 0.008559 0.011313 0.033895 17.61431 5.83925 8.14769 -0.008559 0.011313 -0.033895 7.64467 2.27983 8.24848 -0.008559 -0.011313 -0.033895 11.37785 2.27983 1.17464 0.008559 -0.011313 0.033895 20.67303 6.30918 2.38810 -0.029492 0.015522 -0.008704 18.28878 6.30918 6.83345 0.029492 0.015522 0.008704 8.31914 1.80990 6.93423 0.029492 -0.015522 0.008704 10.70339 1.80990 2.48889 -0.029492 -0.015522 -0.008704 20.50982 1.75963 5.88909 -0.043739 -0.017564 0.027526 18.45199 1.75963 3.33246 0.043739 -0.017564 -0.027526 8.48235 6.35945 3.43324 0.043739 0.017564 -0.027526 10.54018 6.35945 5.98988 -0.043739 0.017564 0.027526 19.15624 1.47934 6.64804 0.023353 -0.010302 -0.062589 19.80557 1.47934 2.57351 -0.023353 -0.010302 0.062589 9.83593 6.63974 2.67429 -0.023353 0.010302 0.062589 9.18659 6.63974 6.74883 0.023353 0.010302 -0.062589 3.77324 2.04873 3.11297 -0.022907 0.014791 -0.018478 15.24928 2.04873 6.31015 0.022907 0.014791 0.018478 25.21893 6.07035 6.20936 0.022907 -0.014791 0.018478 13.74288 6.07035 3.01219 -0.022907 -0.014791 -0.018478 22.73887 3.21644 2.52848 0.027932 -0.025852 -0.001277 16.22294 3.21644 6.69307 -0.027932 -0.025852 0.001277 6.25330 4.90263 6.79385 -0.027932 0.025852 0.001277 12.76923 4.90263 2.62927 0.027932 0.025852 -0.001277 13.17166 -0.00000 7.71306 -0.016893 -0.000000 0.003079 5.85087 -0.00000 1.71006 0.016893 0.000000 -0.003079 12.23169 -0.00000 9.00750 0.003957 0.000000 -0.010076 6.79083 -0.00000 0.41562 -0.003957 -0.000000 0.010076 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8116293317 eV energy without entropy= -676.8116293317 energy(sigma->0) = -676.81162933 d Force = 0.1897811E-02[ 0.150E-02, 0.229E-02] d Energy = 0.1972460E-02-0.746E-04 d Force = 0.8239277E+00[ 0.823E+00, 0.824E+00] d Ewald = 0.1114963E+01-0.291E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001972 1 .order -0.001959 -0.002343 -0.001575 (g-gl).g = 0.875E-02 g.g = 0.129E-01 gl.gl = 0.212E-01 g(Force) = 0.128E-01 g(Stress)= 0.119E-03 ortho =-0.189E-02 gamma = 0.41363 trial = 0.19312 opt step = 0.58881 (harmonic = 0.58881) maximal distance =0.00882207 next E = -676.813229 (d E = -0.00357) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3018924E-03 (-0.8460051E-01) number of electron 560.0000022 magnetization augmentation part 35.1103268 magnetization free energy = -0.676811981983E+03 energy without entropy= -0.676811981983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1377440E-02 (-0.1781575E-02) number of electron 560.0000022 magnetization augmentation part 35.1115229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 1.0885 free energy = -0.676813359424E+03 energy without entropy= -0.676813359424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1961055E-03 (-0.5784893E-04) number of electron 560.0000022 magnetization augmentation part 35.1122013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 1.0638 1.8423 free energy = -0.676813163318E+03 energy without entropy= -0.676813163318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3055855E-04 (-0.2281903E-04) number of electron 560.0000022 magnetization augmentation part 35.1122013 magnetization free energy = -0.676813132760E+03 energy without entropy= -0.676813132760E+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 -35.6968 2 -35.6968 3 -35.3123 4 -35.3123 5 -35.2059 6 -35.2059 7 -35.2059 8 -35.2059 9 -39.2739 10 -40.1705 11 -39.2365 12 -39.2365 13 -39.1443 14 -39.1443 15 -39.1443 16 -39.1443 17 -95.1508 18 -95.1508 19 -95.1508 20 -95.1508 21 -94.9615 22 -94.9615 23 -94.9615 24 -94.9615 25 -93.9889 26 -93.9889 27 -93.8907 28 -93.8907 29 -93.3495 30 -93.3495 31 -93.3495 32 -93.3495 33 -74.5388 34 -74.5388 35 -74.5388 36 -74.5388 37 -74.5888 38 -74.5888 39 -74.5888 40 -74.5888 41 -74.6838 42 -74.6838 43 -74.6838 44 -74.6838 45 -74.8334 46 -74.8334 47 -74.8334 48 -74.8334 49 -74.7044 50 -74.7044 51 -74.7044 52 -74.7044 53 -74.5799 54 -74.5798 55 -74.5799 56 -74.5798 57 -74.7265 58 -74.7265 59 -74.7265 60 -74.7265 61 -74.2698 62 -74.2698 63 -74.2698 64 -74.2698 65 -75.7485 66 -75.7485 67 -74.9541 68 -74.9541 69 -75.3208 70 -75.3208 71 -75.3208 72 -75.3208 73 -74.9972 74 -74.9972 75 -74.9972 76 -74.9972 77 -75.0536 78 -75.0535 79 -75.0536 80 -75.0535 81 -75.1808 82 -75.1809 83 -75.1808 84 -75.1809 85 -75.0825 86 -75.0825 87 -39.0445 88 -39.0445 89 -39.1764 90 -39.1764 91 -38.0053 92 -38.0053 93 -39.0229 94 -39.0229 95 -38.3547 96 -38.3547 97 -38.3547 98 -38.3547 99 -38.9428 100 -38.9426 101 -38.9428 102 -38.9426 103 -38.4012 104 -38.4012 105 -38.4012 106 -38.4012 107 -38.6145 108 -38.6145 109 -38.6145 110 -38.6145 111 -38.7756 112 -38.7756 113 -38.7756 114 -38.7756 115 -38.5954 116 -38.5954 117 -38.5954 118 -38.5954 119 -38.6787 120 -38.6786 121 -38.6787 122 -38.6786 123 -38.4063 124 -38.4062 125 -38.4063 126 -38.4062 127 -38.5792 128 -38.5792 129 -38.7002 130 -38.7002 E-fermi : -0.2659 XC(G=0): -8.4445 alpha+bet : -7.5689 Fermi energy: -0.2658665831 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4116 2.00000 2 -28.4116 2.00000 3 -28.0422 2.00000 4 -28.0422 2.00000 5 -27.9313 2.00000 6 -27.9313 2.00000 7 -27.9246 2.00000 8 -27.9245 2.00000 9 -23.5488 2.00000 10 -23.5411 2.00000 11 -23.4916 2.00000 12 -23.4893 2.00000 13 -23.3451 2.00000 14 -23.3367 2.00000 15 -23.2878 2.00000 16 -23.2815 2.00000 17 -20.4366 2.00000 18 -20.4286 2.00000 19 -19.9904 2.00000 20 -19.9839 2.00000 21 -19.9552 2.00000 22 -19.9437 2.00000 23 -19.8968 2.00000 24 -19.8949 2.00000 25 -19.8285 2.00000 26 -19.8247 2.00000 27 -19.7950 2.00000 28 -19.7692 2.00000 29 -19.7503 2.00000 30 -19.7483 2.00000 31 -19.7462 2.00000 32 -19.7315 2.00000 33 -19.7306 2.00000 34 -19.6983 2.00000 35 -19.6661 2.00000 36 -19.6351 2.00000 37 -19.4441 2.00000 38 -19.4061 2.00000 39 -19.3669 2.00000 40 -19.3638 2.00000 41 -19.3307 2.00000 42 -19.3271 2.00000 43 -19.3177 2.00000 44 -19.3162 2.00000 45 -19.3114 2.00000 46 -19.3023 2.00000 47 -19.2741 2.00000 48 -19.2226 2.00000 49 -19.2201 2.00000 50 -19.2042 2.00000 51 -19.1994 2.00000 52 -19.1860 2.00000 53 -19.1584 2.00000 54 -19.1496 2.00000 55 -19.0870 2.00000 56 -19.0754 2.00000 57 -19.0611 2.00000 58 -19.0581 2.00000 59 -19.0507 2.00000 60 -19.0241 2.00000 61 -18.9956 2.00000 62 -18.9750 2.00000 63 -13.6272 2.00000 64 -13.6256 2.00000 65 -13.4120 2.00000 66 -13.4111 2.00000 67 -13.0886 2.00000 68 -13.0851 2.00000 69 -12.9474 2.00000 70 -12.9440 2.00000 71 -11.9349 2.00000 72 -11.9345 2.00000 73 -11.8973 2.00000 74 -11.8959 2.00000 75 -11.8795 2.00000 76 -11.8792 2.00000 77 -11.5899 2.00000 78 -11.5893 2.00000 79 -11.5370 2.00000 80 -11.5312 2.00000 81 -11.5269 2.00000 82 -11.5262 2.00000 83 -11.5034 2.00000 84 -11.4977 2.00000 85 -11.4645 2.00000 86 -11.4603 2.00000 87 -11.4346 2.00000 88 -11.4331 2.00000 89 -11.4149 2.00000 90 -11.4141 2.00000 91 -11.4124 2.00000 92 -11.4083 2.00000 93 -11.3922 2.00000 94 -11.3904 2.00000 95 -9.6491 2.00000 96 -9.4787 2.00000 97 -9.4377 2.00000 98 -9.3674 2.00000 99 -9.2682 2.00000 100 -9.0910 2.00000 101 -9.0370 2.00000 102 -8.9266 2.00000 103 -8.1398 2.00000 104 -8.1292 2.00000 105 -7.9365 2.00000 106 -7.8851 2.00000 107 -7.8837 2.00000 108 -7.8664 2.00000 109 -7.8473 2.00000 110 -7.7856 2.00000 111 -7.7845 2.00000 112 -7.7016 2.00000 113 -7.6928 2.00000 114 -7.6872 2.00000 115 -7.6777 2.00000 116 -7.6642 2.00000 117 -7.6467 2.00000 118 -7.5695 2.00000 119 -7.5091 2.00000 120 -7.4855 2.00000 121 -7.4657 2.00000 122 -7.4112 2.00000 123 -7.4074 2.00000 124 -7.2680 2.00000 125 -7.2357 2.00000 126 -7.1570 2.00000 127 -7.1487 2.00000 128 -7.0986 2.00000 129 -6.9767 2.00000 130 -6.9668 2.00000 131 -6.8230 2.00000 132 -6.8101 2.00000 133 -6.7949 2.00000 134 -6.7625 2.00000 135 -6.7397 2.00000 136 -6.6961 2.00000 137 -6.6272 2.00000 138 -6.5790 2.00000 139 -6.5633 2.00000 140 -6.4944 2.00000 141 -6.4466 2.00000 142 -6.4063 2.00000 143 -6.3232 2.00000 144 -6.3221 2.00000 145 -6.1802 2.00000 146 -6.1493 2.00000 147 -5.9875 2.00000 148 -5.9398 2.00000 149 -5.5452 2.00000 150 -5.4968 2.00000 151 -5.4397 2.00000 152 -5.4275 2.00000 153 -5.3740 2.00000 154 -5.3622 2.00000 155 -5.1579 2.00000 156 -5.0923 2.00000 157 -5.0623 2.00000 158 -4.8689 2.00000 159 -4.8392 2.00000 160 -4.8065 2.00000 161 -4.6945 2.00000 162 -4.6418 2.00000 163 -4.5544 2.00000 164 -4.5399 2.00000 165 -4.5105 2.00000 166 -4.4365 2.00000 167 -4.3584 2.00000 168 -4.3568 2.00000 169 -3.9356 2.00000 170 -3.8522 2.00000 171 -3.7608 2.00000 172 -3.7507 2.00000 173 -3.7327 2.00000 174 -3.6707 2.00000 175 -3.6289 2.00000 176 -3.6182 2.00000 177 -3.6112 2.00000 178 -3.6074 2.00000 179 -3.6017 2.00000 180 -3.5809 2.00000 181 -3.5725 2.00000 182 -3.5025 2.00000 183 -3.4414 2.00000 184 -3.4188 2.00000 185 -3.4037 2.00000 186 -3.3716 2.00000 187 -3.3681 2.00000 188 -3.3134 2.00000 189 -3.2981 2.00000 190 -3.2482 2.00000 191 -3.1854 2.00000 192 -3.1787 2.00000 193 -3.1772 2.00000 194 -3.1247 2.00000 195 -3.1174 2.00000 196 -3.0993 2.00000 197 -3.0748 2.00000 198 -3.0249 2.00000 199 -3.0219 2.00000 200 -2.9953 2.00000 201 -2.9693 2.00000 202 -2.8663 2.00000 203 -2.8319 2.00000 204 -2.8283 2.00000 205 -2.8068 2.00000 206 -2.7751 2.00000 207 -2.7433 2.00000 208 -2.7166 2.00000 209 -2.6347 2.00000 210 -2.5946 2.00000 211 -2.5272 2.00000 212 -2.5080 2.00000 213 -2.4958 2.00000 214 -2.4572 2.00000 215 -2.4159 2.00000 216 -2.4055 2.00000 217 -2.3364 2.00000 218 -2.2709 2.00000 219 -2.1974 2.00000 220 -2.1414 2.00000 221 -2.1298 2.00000 222 -2.0540 2.00000 223 -2.0534 2.00000 224 -2.0098 2.00000 225 -1.9974 2.00000 226 -1.9800 2.00000 227 -1.9799 2.00000 228 -1.9719 2.00000 229 -1.8632 2.00000 230 -1.8312 2.00000 231 -1.8088 2.00000 232 -1.7629 2.00000 233 -1.7405 2.00000 234 -1.7090 2.00000 235 -1.6766 2.00000 236 -1.6669 2.00000 237 -1.6611 2.00000 238 -1.6531 2.00000 239 -1.5814 2.00000 240 -1.5309 2.00000 241 -1.4811 2.00000 242 -1.4799 2.00000 243 -1.4668 2.00000 244 -1.4565 2.00000 245 -1.3879 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0.010145 12.23215 -0.00000 9.00696 0.006596 0.000000 -0.018929 6.79124 -0.00000 0.41465 -0.006596 -0.000000 0.018929 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8131327595 eV energy without entropy= -676.8131327595 energy(sigma->0) = -676.81313276 d Force = 0.1310212E-02[-0.462E-03, 0.308E-02] d Energy = 0.1503428E-02-0.193E-03 d Force = 0.1685197E+01[ 0.168E+01, 0.169E+01] d Ewald = 0.2282191E+01-0.597E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1750763E-02 (-0.1888531E-01) number of electron 560.0000020 magnetization augmentation part 35.1099480 magnetization free energy = -0.676814914081E+03 energy without entropy= -0.676814914081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3026794E-03 (-0.3946467E-03) number of electron 560.0000020 magnetization augmentation part 35.1118387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 1.0261 free energy = -0.676815216761E+03 energy without entropy= -0.676815216761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3279674E-04 (-0.1082398E-04) number of electron 560.0000020 magnetization augmentation part 35.1118387 magnetization free energy = -0.676815183964E+03 energy without entropy= -0.676815183964E+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 -35.6965 2 -35.6965 3 -35.3132 4 -35.3132 5 -35.2058 6 -35.2058 7 -35.2058 8 -35.2058 9 -39.2722 10 -40.1699 11 -39.2347 12 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8.0347 0.00000 324 8.0840 0.00000 325 8.0887 0.00000 326 8.1473 0.00000 327 8.1516 0.00000 328 8.1871 0.00000 329 8.2360 0.00000 330 8.3035 0.00000 331 8.3085 0.00000 332 8.3121 0.00000 333 8.3388 0.00000 334 8.3492 0.00000 335 8.4451 0.00000 336 8.4806 0.00000 337 8.4970 0.00000 338 8.5007 0.00000 339 8.5126 0.00000 340 8.5156 0.00000 341 8.5568 0.00000 342 8.5603 0.00000 343 8.5994 0.00000 344 8.6087 0.00000 345 8.7184 0.00000 346 8.7302 0.00000 347 8.7614 0.00000 348 8.7625 0.00000 349 8.7802 0.00000 350 8.8463 0.00000 351 8.8945 0.00000 352 8.9419 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4113 2.00000 2 -28.4113 2.00000 3 -28.0432 2.00000 4 -28.0432 2.00000 5 -27.9313 2.00000 6 -27.9313 2.00000 7 -27.9246 2.00000 8 -27.9246 2.00000 9 -23.5459 2.00000 10 -23.5397 2.00000 11 -23.4901 2.00000 12 -23.4863 2.00000 13 -23.3458 2.00000 14 -23.3367 2.00000 15 -23.2877 2.00000 16 -23.2822 2.00000 17 -20.4326 2.00000 18 -20.4245 2.00000 19 -19.9868 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0.067773 -0.012131 15.25040 2.04774 6.30852 0.027387 0.067773 0.012131 25.22136 6.06933 6.20655 0.027387 -0.067773 0.012131 13.74447 6.06933 3.01040 -0.027387 -0.067773 -0.012131 22.74319 3.21618 2.52515 -0.015355 -0.013779 -0.024970 16.22263 3.21618 6.69179 0.015355 -0.013779 0.024970 6.25167 4.90089 6.79376 0.015355 0.013779 0.024970 12.77223 4.90089 2.62712 -0.015355 0.013779 -0.024970 13.17131 -0.00000 7.71189 0.036495 0.000000 -0.010752 5.85259 -0.00000 1.70899 -0.036495 -0.000000 0.010752 12.23248 -0.00000 9.00654 0.006696 0.000000 -0.013039 6.79142 -0.00000 0.41434 -0.006696 -0.000000 0.013039 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8151839641 eV energy without entropy= -676.8151839641 energy(sigma->0) = -676.81518396 d Force = 0.1931684E-02[ 0.182E-02, 0.204E-02] d Energy = 0.2051205E-02-0.120E-03 d Force = 0.6958032E+00[ 0.696E+00, 0.695E+00] d Ewald = 0.1299322E+01-0.604E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002051 1 .order -0.002013 -0.002126 -0.001900 (g-gl).g = 0.178E-01 g.g = 0.182E-01 gl.gl = 0.129E-01 g(Force) = 0.179E-01 g(Stress)= 0.264E-03 ortho =-0.858E-03 gamma = 1.38095 trial = 0.12500 opt step = 0.50000 (harmonic = 1.17811) maximal distance =0.01066305 next E = -676.823151 (d E = -0.01002) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1968258E-02 (-0.1690141E+00) number of electron 560.0000014 magnetization augmentation part 35.1063015 magnetization free energy = -0.676817185019E+03 energy without entropy= -0.676817185019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2622920E-02 (-0.3438277E-02) number of electron 560.0000014 magnetization augmentation part 35.1122748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 1.0235 free energy = -0.676819807938E+03 energy without entropy= -0.676819807938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3059007E-03 (-0.1041310E-03) number of electron 560.0000014 magnetization augmentation part 35.1138573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 1.1464 1.5798 free energy = -0.676819502037E+03 energy without entropy= -0.676819502037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3635921E-04 (-0.4235805E-04) number of electron 560.0000014 magnetization augmentation part 35.1138573 magnetization free energy = -0.676819465678E+03 energy without entropy= -0.676819465678E+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 -35.6963 2 -35.6963 3 -35.3157 4 -35.3157 5 -35.2036 6 -35.2036 7 -35.2036 8 -35.2036 9 -39.2703 10 -40.1685 11 -39.2277 12 -39.2277 13 -39.1406 14 -39.1406 15 -39.1406 16 -39.1406 17 -95.1514 18 -95.1514 19 -95.1514 20 -95.1514 21 -94.9576 22 -94.9576 23 -94.9576 24 -94.9576 25 -93.9883 26 -93.9883 27 -93.9002 28 -93.9002 29 -93.3508 30 -93.3508 31 -93.3508 32 -93.3508 33 -74.5283 34 -74.5283 35 -74.5283 36 -74.5283 37 -74.5910 38 -74.5911 39 -74.5910 40 -74.5911 41 -74.6764 42 -74.6764 43 -74.6764 44 -74.6764 45 -74.8329 46 -74.8328 47 -74.8329 48 -74.8328 49 -74.6991 50 -74.6991 51 -74.6991 52 -74.6991 53 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0.888E-14 0.446E-13 0.663E-11 0.577E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40828 -0.00000 3.93708 -0.002433 0.000000 -0.012838 5.61713 -0.00000 5.48161 0.002433 -0.000000 0.012838 2.88400 -0.00000 8.85719 0.003763 -0.000000 0.003497 16.14141 -0.00000 0.56149 -0.003763 0.000000 -0.003497 23.01229 4.96035 7.91359 0.000217 -0.001281 -0.000643 15.95769 4.96035 1.29907 -0.000217 -0.001281 0.000643 5.98540 3.15426 1.40208 -0.000217 0.001281 0.000643 13.04001 3.15426 8.01660 0.000217 0.001281 -0.000643 9.51271 -0.00000 4.70934 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.52656 4.05731 4.76085 0.000000 -0.000000 0.000000 14.49885 4.05731 4.65784 0.000000 -0.000000 0.000000 19.72723 4.03588 2.19958 -0.010824 -0.014215 -0.045050 19.24275 4.03588 7.01308 0.010824 -0.014215 0.045050 9.27047 4.07873 7.11609 0.010824 0.014215 0.045050 9.75495 4.07873 2.30260 -0.010824 0.014215 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0.012541 12.23345 -0.00000 9.00526 0.007137 -0.000000 0.006648 6.79196 -0.00000 0.41342 -0.007137 0.000000 -0.006648 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8194656782 eV energy without entropy= -676.8194656782 energy(sigma->0) = -676.81946568 d Force = 0.3990314E-02[ 0.251E-02, 0.547E-02] d Energy = 0.4281714E-02-0.291E-03 d Force = 0.2094324E+01[ 0.210E+01, 0.209E+01] d Ewald = 0.3906128E+01-0.181E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9139387E-02 (-0.6786034E+00) number of electron 559.9999996 magnetization augmentation part 35.1012044 magnetization free energy = -0.676810362650E+03 energy without entropy= -0.676810362650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1068265E-01 (-0.1389015E-01) number of electron 559.9999996 magnetization augmentation part 35.1137092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 1.0203 free energy = -0.676821045296E+03 energy without entropy= -0.676821045296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1188541E-02 (-0.4049034E-03) number of electron 559.9999996 magnetization augmentation part 35.1161852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 1.1345 1.6026 free energy = -0.676819856755E+03 energy without entropy= -0.676819856755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1532715E-03 (-0.1703011E-03) number of electron 559.9999996 magnetization augmentation part 35.1141983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.2087 0.9656 0.9656 free energy = -0.676819703484E+03 energy without entropy= -0.676819703484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.2899669E-04 (-0.2661677E-04) number of electron 559.9999996 magnetization augmentation part 35.1141983 magnetization free energy = -0.676819732481E+03 energy without entropy= -0.676819732481E+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 -35.6956 2 -35.6956 3 -35.3203 4 -35.3203 5 -35.1980 6 -35.1980 7 -35.1980 8 -35.1980 9 -39.2668 10 -40.1642 11 -39.2139 12 -39.2139 13 -39.1372 14 -39.1372 15 -39.1372 16 -39.1372 17 -95.1540 18 -95.1540 19 -95.1540 20 -95.1540 21 -94.9513 22 -94.9513 23 -94.9513 24 -94.9513 25 -93.9873 26 -93.9873 27 -93.9156 28 -93.9156 29 -93.3520 30 -93.3520 31 -93.3520 32 -93.3520 33 -74.5107 34 -74.5107 35 -74.5107 36 -74.5107 37 -74.5950 38 -74.5951 39 -74.5950 40 -74.5951 41 -74.6664 42 -74.6664 43 -74.6664 44 -74.6664 45 -74.8324 46 -74.8324 47 -74.8324 48 -74.8324 49 -74.6885 50 -74.6885 51 -74.6885 52 -74.6885 53 -74.5925 54 -74.5925 55 -74.5925 56 -74.5925 57 -74.7366 58 -74.7366 59 -74.7366 60 -74.7366 61 -74.2623 62 -74.2622 63 -74.2623 64 -74.2622 65 -75.7230 66 -75.7230 67 -74.9577 68 -74.9577 69 -75.3061 70 -75.3061 71 -75.3061 72 -75.3061 73 -74.9844 74 -74.9844 75 -74.9844 76 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-0.00000 0.41159 -0.008150 0.000000 -0.045374 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8197324807 eV energy without entropy= -676.8197324807 energy(sigma->0) = -676.81973248 d Force = 0.2725559E-03[-0.447E-02, 0.502E-02] d Energy = 0.2668025E-03 0.575E-05 d Force = 0.4219321E+01[ 0.424E+01, 0.420E+01] d Ewald = 0.7848726E+01-0.363E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1253166E-02 (-0.1864309E+00) number of electron 560.0000007 magnetization augmentation part 35.1201720 magnetization free energy = -0.676818450317E+03 energy without entropy= -0.676818450317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2966523E-02 (-0.3870737E-02) number of electron 560.0000007 magnetization augmentation part 35.1139852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 0.9781 free energy = -0.676821416841E+03 energy without entropy= -0.676821416841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3674019E-03 (-0.1192225E-03) number of electron 560.0000007 magnetization augmentation part 35.1116853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 1.3124 1.3124 free energy = -0.676821049439E+03 energy without entropy= -0.676821049439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6433588E-04 (-0.4743806E-04) number of electron 560.0000007 magnetization augmentation part 35.1116853 magnetization free energy = -0.676820985103E+03 energy without entropy= -0.676820985103E+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 -35.6970 2 -35.6970 3 -35.3198 4 -35.3198 5 -35.1999 6 -35.1999 7 -35.1999 8 -35.1999 9 -39.2686 10 -40.1645 11 -39.2207 12 -39.2208 13 -39.1392 14 -39.1392 15 -39.1392 16 -39.1392 17 -95.1518 18 -95.1518 19 -95.1518 20 -95.1518 21 -94.9541 22 -94.9541 23 -94.9541 24 -94.9541 25 -93.9881 26 -93.9881 27 -93.9087 28 -93.9087 29 -93.3504 30 -93.3504 31 -93.3504 32 -93.3504 33 -74.5183 34 -74.5183 35 -74.5183 36 -74.5183 37 -74.5916 38 -74.5916 39 -74.5916 40 -74.5916 41 -74.6733 42 -74.6733 43 -74.6733 44 -74.6733 45 -74.8303 46 -74.8303 47 -74.8303 48 -74.8303 49 -74.6887 50 -74.6887 51 -74.6887 52 -74.6887 53 -74.5882 54 -74.5882 55 -74.5882 56 -74.5882 57 -74.7375 58 -74.7375 59 -74.7375 60 -74.7375 61 -74.2675 62 -74.2675 63 -74.2675 64 -74.2675 65 -75.7274 66 -75.7274 67 -74.9568 68 -74.9568 69 -75.3119 70 -75.3119 71 -75.3119 72 -75.3119 73 -74.9871 74 -74.9871 75 -74.9871 76 -74.9871 77 -75.0528 78 -75.0528 79 -75.0528 80 -75.0528 81 -75.1850 82 -75.1851 83 -75.1850 84 -75.1851 85 -75.0807 86 -75.0807 87 -39.0327 88 -39.0327 89 -39.1206 90 -39.1206 91 -38.0252 92 -38.0252 93 -39.0159 94 -39.0159 95 -38.3265 96 -38.3265 97 -38.3265 98 -38.3265 99 -38.9370 100 -38.9368 101 -38.9370 102 -38.9368 103 -38.3987 104 -38.3987 105 -38.3987 106 -38.3987 107 -38.5950 108 -38.5949 109 -38.5950 110 -38.5949 111 -38.7893 112 -38.7892 113 -38.7893 114 -38.7892 115 -38.5920 116 -38.5919 117 -38.5920 118 -38.5919 119 -38.7013 120 -38.7012 121 -38.7013 122 -38.7012 123 -38.3889 124 -38.3887 125 -38.3889 126 -38.3887 127 -38.5858 128 -38.5858 129 -38.7119 130 -38.7119 E-fermi : 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-.213E-13 -.142E-13 0.178E-14 0.226E-10 0.156E-10 -.623E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40991 -0.00000 3.93446 -0.004345 0.000000 -0.011096 5.61694 -0.00000 5.48214 0.004345 -0.000000 0.011096 2.88180 -0.00000 8.85743 0.006261 -0.000000 0.003071 16.14505 -0.00000 0.55918 -0.006261 0.000000 -0.003071 23.01438 4.95919 7.91056 -0.001355 -0.002355 0.001481 15.95955 4.95919 1.29802 0.001355 -0.002355 -0.001481 5.98601 3.15309 1.40203 0.001355 0.002355 -0.001481 13.04084 3.15309 8.01457 -0.001355 0.002355 0.001481 9.51342 -0.00000 4.70830 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.52665 4.05614 4.76031 0.000000 0.000000 0.000000 14.50020 4.05614 4.65630 0.000000 0.000000 0.000000 19.73092 4.03434 2.19782 -0.020651 -0.007344 -0.058046 19.24301 4.03434 7.01077 0.020651 -0.007344 0.058046 9.26947 4.07793 7.11477 0.020651 0.007344 0.058046 9.75738 4.07793 2.30183 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-------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2183344E-02 (-0.7842869E-01) number of electron 559.9999999 magnetization augmentation part 35.1123857 magnetization free energy = -0.676823232783E+03 energy without entropy= -0.676823232783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1390341E-02 (-0.1677955E-02) number of electron 559.9999999 magnetization augmentation part 35.1159035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 0.9680 free energy = -0.676824623124E+03 energy without entropy= -0.676824623124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1319590E-03 (-0.3267604E-04) number of electron 559.9999999 magnetization augmentation part 35.1170784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 1.0565 1.9725 free energy = -0.676824491165E+03 energy without entropy= -0.676824491165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2406701E-04 (-0.2354847E-04) number of electron 559.9999999 magnetization augmentation part 35.1170784 magnetization free energy = -0.676824467098E+03 energy without entropy= -0.676824467098E+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 -35.6943 2 -35.6943 3 -35.3204 4 -35.3204 5 -35.1997 6 -35.1997 7 -35.1997 8 -35.1997 9 -39.2623 10 -40.1666 11 -39.2211 12 -39.2211 13 -39.1374 14 -39.1374 15 -39.1374 16 -39.1374 17 -95.1465 18 -95.1465 19 -95.1465 20 -95.1465 21 -94.9579 22 -94.9580 23 -94.9579 24 -94.9580 25 -93.9884 26 -93.9884 27 -93.9115 28 -93.9115 29 -93.3485 30 -93.3485 31 -93.3485 32 -93.3485 33 -74.5161 34 -74.5161 35 -74.5161 36 -74.5161 37 -74.5884 38 -74.5884 39 -74.5884 40 -74.5884 41 -74.6717 42 -74.6717 43 -74.6717 44 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1.77118 1.15568 -0.016215 -0.008206 -0.001221 20.45799 3.77770 8.63693 0.019534 0.017936 -0.024685 18.51373 3.77770 0.56913 -0.019534 0.017936 0.024685 8.54058 4.33381 0.67382 -0.019534 -0.017936 0.024685 10.48485 4.33381 8.74163 0.019534 -0.017936 -0.024685 21.00421 4.26026 3.82722 0.033855 -0.008008 0.004180 17.96751 4.26026 5.37884 -0.033855 -0.008008 -0.004180 7.99437 3.85125 5.48353 -0.033855 0.008008 -0.004180 11.03107 3.85125 3.93192 0.033855 0.008008 0.004180 20.82788 5.09799 6.10014 0.042737 0.008040 -0.013861 18.14384 5.09799 3.10592 -0.042737 0.008040 0.013861 8.17070 3.01351 3.21062 -0.042737 -0.008040 0.013861 10.85474 3.01351 6.20483 0.042737 -0.008040 -0.013861 20.96005 6.66284 4.20715 0.012796 0.022356 0.017262 18.01168 6.66284 4.99891 -0.012796 0.022356 -0.017262 8.03853 1.44866 5.10360 -0.012796 -0.022356 -0.017262 10.98690 1.44866 4.31185 0.012796 -0.022356 0.017262 20.44471 1.38269 9.16220 0.030349 -0.039252 0.024071 18.52701 1.38269 0.04386 -0.030349 -0.039252 -0.024071 8.55387 6.72881 0.14855 -0.030349 0.039252 -0.024071 10.47157 6.72881 9.26690 0.030349 0.039252 0.024071 21.40145 3.04336 1.32301 0.015421 0.004591 0.061982 17.57027 3.04336 7.88305 -0.015421 0.004591 -0.061982 7.59713 5.06815 7.98775 -0.015421 -0.004591 -0.061982 11.42831 5.06815 1.42770 0.015421 -0.004591 0.061982 22.89475 5.40044 4.86479 -0.062891 -0.000854 0.004518 16.07697 5.40044 4.34126 0.062891 -0.000854 -0.004518 6.10383 2.71107 4.44596 0.062891 0.000854 -0.004518 12.92161 2.71107 4.96949 -0.062891 0.000854 0.004518 3.40950 2.69613 0.10901 -0.030373 -0.012881 -0.008489 15.61593 2.69613 9.30645 0.030373 -0.012881 0.008489 25.58908 5.41538 9.20175 0.030373 0.012881 0.008489 13.38265 5.41538 0.00431 -0.030373 0.012881 -0.008489 0.90959 -0.00000 2.58140 0.017319 -0.000000 0.047891 18.11585 -0.00000 6.83405 -0.017319 0.000000 -0.047891 9.99378 -0.00000 6.68564 -0.041661 -0.000000 0.009606 9.03165 -0.00000 2.72981 0.041661 0.000000 -0.009606 3.65211 2.75050 6.15193 0.005545 -0.007321 0.014084 15.37332 2.75050 3.26352 -0.005545 -0.007321 -0.014084 25.34646 5.36100 3.15883 -0.005545 0.007321 -0.014084 13.62526 5.36100 6.04723 0.005545 0.007321 0.014084 20.47695 5.88092 1.50981 -0.015920 -0.015939 0.024554 18.49478 5.88092 7.69625 0.015920 -0.015939 -0.024554 8.52163 2.23059 7.80095 0.015920 0.015939 -0.024554 10.50380 2.23059 1.61450 -0.015920 0.015939 0.024554 19.71093 2.18770 6.24554 -0.018406 0.003005 -0.009052 19.26080 2.18770 2.96052 0.018406 0.003005 0.009052 9.28765 5.92381 3.06522 0.018406 -0.003005 0.009052 9.73778 5.92381 6.35023 -0.018406 -0.003005 -0.009052 3.65301 3.02466 3.20398 -0.019613 0.009958 -0.003461 15.37243 3.02466 6.21147 0.019613 0.009958 0.003461 25.34557 5.08684 6.10678 0.019613 -0.009958 0.003461 13.62615 5.08684 3.09928 -0.019613 -0.009958 -0.003461 12.23012 -0.00000 8.02192 -0.013174 0.000000 -0.015332 6.79532 -0.00000 1.39353 0.013174 -0.000000 0.015332 1.84266 -0.00000 2.24561 -0.006711 -0.000000 0.015449 17.18278 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0.018119 20.67766 6.30699 2.37859 -0.035128 0.011997 -0.016486 18.29407 6.30699 6.82747 0.035128 0.011997 0.016486 8.32092 1.80452 6.93217 0.035128 -0.011997 0.016486 10.70451 1.80452 2.48328 -0.035128 -0.011997 -0.016486 20.51021 1.75522 5.88353 0.001494 -0.006878 0.005950 18.46151 1.75522 3.32253 -0.001494 -0.006878 -0.005950 8.48837 6.35629 3.42722 -0.001494 0.006878 -0.005950 10.53707 6.35629 5.98823 0.001494 0.006878 0.005950 19.15138 1.46851 6.62090 -0.018595 -0.007159 -0.030636 19.82034 1.46851 2.58516 0.018595 -0.007159 0.030636 9.84720 6.64300 2.68985 0.018595 0.007159 0.030636 9.17823 6.64300 6.72560 -0.018595 0.007159 -0.030636 3.77276 2.04773 3.11036 0.004779 -0.011094 -0.005364 15.25267 2.04773 6.30509 -0.004779 -0.011094 0.005364 25.22582 6.06378 6.20040 -0.004779 0.011094 0.005364 13.74591 6.06378 3.00566 0.004779 0.011094 -0.005364 22.75093 3.21458 2.51653 0.019208 -0.002032 -0.000640 16.22079 3.21458 6.68953 -0.019208 -0.002032 0.000640 6.24765 4.89693 6.79422 -0.019208 0.002032 0.000640 12.77779 4.89693 2.62123 0.019208 0.002032 -0.000640 13.17113 -0.00000 7.70847 0.008757 0.000000 -0.003402 5.85431 -0.00000 1.70698 -0.008757 -0.000000 0.003402 12.23354 -0.00000 9.00379 0.003322 -0.000000 0.012676 6.79190 -0.00000 0.41166 -0.003322 0.000000 -0.012676 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8244670980 eV energy without entropy= -676.8244670980 energy(sigma->0) = -676.82446710 d Force = 0.3491149E-02[ 0.237E-02, 0.461E-02] d Energy = 0.3481995E-02 0.915E-05 d Force =-0.7607163E-01[-0.759E-01,-0.762E-01] d Ewald = 0.7075701E+00-0.784E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003482 1 .order -0.003476 -0.004599 -0.002352 (g-gl).g = 0.144E-01 g.g = 0.155E-01 gl.gl = 0.182E-01 g(Force) = 0.147E-01 g(Stress)= 0.751E-03 ortho = 0.188E-02 gamma = 0.78965 trial = 0.27130 opt step = 0.55517 (harmonic = 0.55517) maximal distance =0.01118878 next E = -676.825691 (d E = -0.00471) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4038848E-03 (-0.8595077E-01) number of electron 559.9999991 magnetization augmentation part 35.1168488 magnetization free energy = -0.676824895050E+03 energy without entropy= -0.676824895050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1497009E-02 (-0.1833386E-02) number of electron 559.9999991 magnetization augmentation part 35.1201811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.676826392059E+03 energy without entropy= -0.676826392059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1267687E-03 (-0.3602789E-04) number of electron 559.9999991 magnetization augmentation part 35.1210582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 1.0533 1.9715 free energy = -0.676826265290E+03 energy without entropy= -0.676826265290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.1538483E-04 (-0.2584468E-04) number of electron 559.9999991 magnetization augmentation part 35.1210582 magnetization free energy = -0.676826249905E+03 energy without entropy= -0.676826249905E+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 -35.6912 2 -35.6912 3 -35.3228 4 -35.3228 5 -35.1994 6 -35.1994 7 -35.1994 8 -35.1994 9 -39.2540 10 -40.1688 11 -39.2207 12 -39.2208 13 -39.1359 14 -39.1359 15 -39.1359 16 -39.1359 17 -95.1407 18 -95.1407 19 -95.1407 20 -95.1407 21 -94.9616 22 -94.9616 23 -94.9616 24 -94.9616 25 -93.9888 26 -93.9888 27 -93.9154 28 -93.9154 29 -93.3459 30 -93.3459 31 -93.3459 32 -93.3459 33 -74.5141 34 -74.5141 35 -74.5141 36 -74.5141 37 -74.5834 38 -74.5834 39 -74.5834 40 -74.5834 41 -74.6712 42 -74.6712 43 -74.6712 44 -74.6712 45 -74.8157 46 -74.8157 47 -74.8157 48 -74.8157 49 -74.6996 50 -74.6997 51 -74.6996 52 -74.6997 53 -74.5929 54 -74.5929 55 -74.5929 56 -74.5929 57 -74.7264 58 -74.7264 59 -74.7264 60 -74.7264 61 -74.2742 62 -74.2742 63 -74.2742 64 -74.2742 65 -75.7410 66 -75.7410 67 -74.9482 68 -74.9482 69 -75.3166 70 -75.3166 71 -75.3166 72 -75.3166 73 -74.9801 74 -74.9801 75 -74.9801 76 -74.9801 77 -75.0555 78 -75.0555 79 -75.0555 80 -75.0555 81 -75.1873 82 -75.1873 83 -75.1873 84 -75.1873 85 -75.0700 86 -75.0700 87 -39.0929 88 -39.0929 89 -39.1533 90 -39.1533 91 -38.0208 92 -38.0208 93 -39.0065 94 -39.0065 95 -38.3531 96 -38.3532 97 -38.3531 98 -38.3532 99 -38.9528 100 -38.9526 101 -38.9528 102 -38.9526 103 -38.3927 104 -38.3927 105 -38.3927 106 -38.3927 107 -38.5902 108 -38.5902 109 -38.5902 110 -38.5902 111 -38.7934 112 -38.7934 113 -38.7934 114 -38.7934 115 -38.5868 116 -38.5867 117 -38.5868 118 -38.5867 119 -38.7101 120 -38.7100 121 -38.7101 122 -38.7100 123 -38.4015 124 -38.4013 125 -38.4015 126 -38.4013 127 -38.5488 128 -38.5488 129 -38.6966 130 -38.6966 E-fermi : -0.2544 XC(G=0): -8.4468 alpha+bet : -7.5740 Fermi energy: -0.2543955913 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4060 2.00000 2 -28.4060 2.00000 3 -28.0524 2.00000 4 -28.0523 2.00000 5 -27.9249 2.00000 6 -27.9249 2.00000 7 -27.9182 2.00000 8 -27.9182 2.00000 9 -23.5442 2.00000 10 -23.5364 2.00000 11 -23.4866 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-0.00000 0.41073 0.001226 -0.000000 0.000107 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8262499051 eV energy without entropy= -676.8262499051 energy(sigma->0) = -676.82624991 d Force = 0.1541136E-02[ 0.600E-03, 0.248E-02] d Energy = 0.1782807E-02-0.242E-03 d Force =-0.7932696E-01[-0.792E-01,-0.795E-01] d Ewald = 0.7409645E+00-0.820E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2692241E-02 (-0.3942807E-01) number of electron 559.9999988 magnetization augmentation part 35.1233064 magnetization free energy = -0.676828957531E+03 energy without entropy= -0.676828957531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5546248E-03 (-0.8540481E-03) number of electron 559.9999988 magnetization augmentation part 35.1186119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 1.0430 free energy = -0.676829512156E+03 energy without entropy= -0.676829512156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8459564E-04 (-0.3036453E-04) number of electron 559.9999988 magnetization augmentation part 35.1186119 magnetization free energy = -0.676829427560E+03 energy without entropy= -0.676829427560E+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 -35.6925 2 -35.6925 3 -35.3256 4 -35.3256 5 -35.2015 6 -35.2015 7 -35.2015 8 -35.2015 9 -39.2542 10 -40.1708 11 -39.2225 12 -39.2225 13 -39.1371 14 -39.1371 15 -39.1371 16 -39.1371 17 -95.1396 18 -95.1396 19 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15.25070 2.04778 6.30503 -0.011313 -0.001820 -0.000699 25.22295 6.06319 6.19921 -0.011313 0.001820 -0.000699 13.74421 6.06319 3.00414 0.011313 0.001820 0.000699 22.75060 3.21454 2.51354 -0.013507 0.012850 -0.015247 16.21656 3.21454 6.68982 0.013507 0.012850 0.015247 6.24431 4.89643 6.79564 0.013507 -0.012850 0.015247 12.77835 4.89643 2.61936 -0.013507 -0.012850 -0.015247 13.16904 -0.00000 7.70839 -0.021177 -0.000000 0.001154 5.85362 -0.00000 1.70661 0.021177 0.000000 -0.001154 12.23188 -0.00000 9.00475 -0.001980 0.000000 -0.022959 6.79078 -0.00000 0.41025 0.001980 -0.000000 0.022959 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8294275600 eV energy without entropy= -676.8294275600 energy(sigma->0) = -676.82942756 d Force = 0.2904629E-02[ 0.238E-02, 0.343E-02] d Energy = 0.3177655E-02-0.273E-03 d Force = 0.6480743E+00[ 0.648E+00, 0.648E+00] d Ewald =-0.5542808E+00 0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003178 1 .order -0.003097 -0.003644 -0.002550 (g-gl).g = 0.846E-02 g.g = 0.101E-01 gl.gl = 0.155E-01 g(Force) = 0.929E-02 g(Stress)= 0.771E-03 ortho = 0.192E-02 gamma = 0.54678 trial = 0.32807 opt step = 1.09241 (harmonic = 1.09241) maximal distance =0.01237362 next E = -676.832317 (d E = -0.00607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4088613E-04 (-0.2121089E+00) number of electron 559.9999979 magnetization augmentation part 35.1243387 magnetization free energy = -0.676829553042E+03 energy without entropy= -0.676829553042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2740186E-02 (-0.4431386E-02) number of electron 559.9999979 magnetization augmentation part 35.1142278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 1.0627 free energy = -0.676832293228E+03 energy without entropy= -0.676832293228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4728569E-03 (-0.1762818E-03) number of electron 559.9999979 magnetization augmentation part 35.1121766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 1.0607 1.6724 free energy = -0.676831820371E+03 energy without entropy= -0.676831820371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5768362E-04 (-0.7092592E-04) number of electron 559.9999979 magnetization augmentation part 35.1121766 magnetization free energy = -0.676831762688E+03 energy without entropy= -0.676831762688E+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 -35.6940 2 -35.6940 3 -35.3294 4 -35.3294 5 -35.2050 6 -35.2050 7 -35.2050 8 -35.2050 9 -39.2558 10 -40.1720 11 -39.2254 12 -39.2254 13 -39.1384 14 -39.1384 15 -39.1384 16 -39.1384 17 -95.1297 18 -95.1297 19 -95.1297 20 -95.1297 21 -94.9747 22 -94.9747 23 -94.9747 24 -94.9747 25 -93.9956 26 -93.9956 27 -93.9298 28 -93.9298 29 -93.3498 30 -93.3498 31 -93.3498 32 -93.3498 33 -74.5575 34 -74.5575 35 -74.5575 36 -74.5575 37 -74.5691 38 -74.5691 39 -74.5691 40 -74.5691 41 -74.6553 42 -74.6553 43 -74.6553 44 -74.6553 45 -74.8204 46 -74.8204 47 -74.8204 48 -74.8204 49 -74.7063 50 -74.7063 51 -74.7063 52 -74.7063 53 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-.265E-11 -.187E-10 -.201E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40567 -0.00000 3.92882 -0.009952 0.000000 -0.006790 5.61399 -0.00000 5.48791 0.009952 -0.000000 0.006790 2.87529 -0.00000 8.86367 0.012082 -0.000000 0.003978 16.14437 -0.00000 0.55306 -0.012082 0.000000 -0.003978 23.00633 4.95933 7.90747 -0.000520 0.001997 -0.000233 15.95558 4.95933 1.29576 0.000520 0.001997 0.000233 5.98445 3.15223 1.40251 0.000520 -0.001997 0.000233 13.03520 3.15223 8.01422 -0.000520 -0.001997 -0.000233 9.50983 -0.00000 4.70837 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.52427 4.05578 4.76174 -0.000000 0.000000 0.000000 14.49539 4.05578 4.65499 -0.000000 0.000000 0.000000 19.72698 4.03308 2.18862 -0.004686 0.012315 0.002712 19.23493 4.03308 7.01462 0.004686 0.012315 -0.002712 9.26380 4.07849 7.12137 0.004686 -0.012315 -0.002712 9.75586 4.07849 2.29537 -0.004686 -0.012315 0.002712 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12.23006 -0.00000 9.00761 -0.003448 0.000000 -0.077929 6.78960 -0.00000 0.40912 0.003448 -0.000000 0.077929 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8317626876 eV energy without entropy= -676.8317626876 energy(sigma->0) = -676.83176269 d Force = 0.1988902E-02[-0.157E-02, 0.555E-02] d Energy = 0.2335128E-02-0.346E-03 d Force = 0.1511171E+01[ 0.151E+01, 0.151E+01] d Ewald =-0.1290972E+01 0.280E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.8749928E-04 (-0.1069885E-01) number of electron 559.9999981 magnetization augmentation part 35.1122902 magnetization free energy = -0.676831732872E+03 energy without entropy= -0.676831732872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1468312E-03 (-0.2287018E-03) number of electron 559.9999981 magnetization augmentation part 35.1149332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.676831879703E+03 energy without entropy= -0.676831879703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3013558E-04 (-0.6949622E-05) number of electron 559.9999981 magnetization augmentation part 35.1149332 magnetization free energy = -0.676831849568E+03 energy without entropy= -0.676831849568E+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 -35.6923 2 -35.6923 3 -35.3295 4 -35.3295 5 -35.2045 6 -35.2045 7 -35.2045 8 -35.2045 9 -39.2529 10 -40.1712 11 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1556.10 direct lattice vectors reciprocal lattice vectors 19.942755687 0.000000000 -0.213080879 0.050194896 -0.061641382 0.004808289 9.971377843 8.111433961 -0.106540434 -0.000000000 0.123282764 0.000000000 -0.922425409 -0.000000000 9.629422772 0.001110718 -0.000000000 0.103954783 length of vectors 19.943893999 12.854380104 9.673502548 0.079638604 0.123282764 0.103960717 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.940E-05 0.653E+02 0.136E+03 -.882E-05 -.654E+02 0.120E+01 -.649E-12 0.105E+00 0.434E-03 -.863E-06 -.462E-02 0.138E+03 0.940E-05 -.653E+02 -.136E+03 0.882E-05 0.654E+02 -.120E+01 0.649E-12 -.105E+00 -.434E-03 0.863E-06 0.462E-02 -.139E+03 -.127E-04 0.837E+02 0.138E+03 0.297E-05 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0.006807 15.24879 2.04766 6.30617 -0.010739 0.033011 -0.006807 25.22017 6.06378 6.19963 -0.010739 -0.033011 -0.006807 13.74292 6.06378 3.00363 0.010739 -0.033011 0.006807 22.74983 3.21498 2.51188 -0.040830 0.022029 -0.028041 16.21325 3.21498 6.69138 0.040830 0.022029 0.028041 6.24187 4.89645 6.79793 0.040830 -0.022029 0.028041 12.77846 4.89645 2.61842 -0.040830 -0.022029 -0.028041 13.16665 -0.00000 7.70981 0.011254 0.000000 -0.011698 5.85368 -0.00000 1.70654 -0.011254 -0.000000 0.011698 12.23047 -0.00000 9.00697 -0.003065 0.000000 -0.066600 6.78986 -0.00000 0.40938 0.003065 -0.000000 0.066600 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8318495675 eV energy without entropy= -676.8318495675 energy(sigma->0) = -676.83184957 d Force = 0.1319814E-03[-0.886E-04, 0.353E-03] d Energy = 0.8687997E-04 0.451E-04 d Force =-0.3383908E+00[-0.338E+00,-0.338E+00] d Ewald = 0.2896237E+00-0.628E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1500775E-02 (-0.1695290E-01) number of electron 559.9999979 magnetization augmentation part 35.1181074 magnetization free energy = -0.676833380479E+03 energy without entropy= -0.676833380479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2402658E-03 (-0.3665053E-03) number of electron 559.9999979 magnetization augmentation part 35.1140930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.676833620744E+03 energy without entropy= -0.676833620744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2991983E-04 (-0.9677642E-05) number of electron 559.9999979 magnetization augmentation part 35.1140930 magnetization free energy = -0.676833590825E+03 energy without entropy= -0.676833590825E+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 -35.6937 2 -35.6937 3 -35.3320 4 -35.3320 5 -35.2061 6 -35.2061 7 -35.2061 8 -35.2061 9 -39.2530 10 -40.1751 11 -39.2232 12 -39.2232 13 -39.1393 14 -39.1393 15 -39.1393 16 -39.1393 17 -95.1307 18 -95.1307 19 -95.1307 20 -95.1307 21 -94.9754 22 -94.9754 23 -94.9754 24 -94.9754 25 -93.9954 26 -93.9954 27 -93.9309 28 -93.9309 29 -93.3509 30 -93.3509 31 -93.3509 32 -93.3509 33 -74.5544 34 -74.5544 35 -74.5544 36 -74.5544 37 -74.5719 38 -74.5719 39 -74.5719 40 -74.5719 41 -74.6564 42 -74.6564 43 -74.6564 44 -74.6564 45 -74.8208 46 -74.8208 47 -74.8208 48 -74.8208 49 -74.7076 50 -74.7076 51 -74.7076 52 -74.7076 53 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-.130E-11 0.258E-10 -.465E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40592 -0.00000 3.92906 -0.010822 0.000000 -0.007239 5.61426 -0.00000 5.48823 0.010822 -0.000000 0.007239 2.87554 -0.00000 8.86393 0.012099 -0.000000 0.004406 16.14463 -0.00000 0.55336 -0.012099 0.000000 -0.004406 23.00687 4.95940 7.90807 -0.001859 0.001755 -0.000504 15.95589 4.95940 1.29614 0.001859 0.001755 0.000504 5.98460 3.15225 1.40268 0.001859 -0.001755 0.000504 13.03558 3.15225 8.01461 -0.001859 -0.001755 -0.000504 9.51009 -0.00000 4.70865 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.52444 4.05583 4.76192 0.000000 0.000000 -0.000000 14.49573 4.05583 4.65538 0.000000 0.000000 -0.000000 19.72733 4.03318 2.18893 -0.007052 0.010956 0.002694 19.23542 4.03318 7.01528 0.007052 0.010956 -0.002694 9.26413 4.07847 7.12182 0.007052 -0.010956 -0.002694 9.75604 4.07847 2.29547 -0.007052 -0.010956 0.002694 21.39877 5.33113 4.75363 -0.009899 -0.036630 0.016828 17.56398 5.33113 4.45059 0.009899 -0.036630 -0.016828 7.59269 2.78052 4.55712 0.009899 0.036630 -0.016828 11.42748 2.78052 4.86017 -0.009899 0.036630 0.016828 17.08441 2.73863 9.26768 0.000351 -0.053344 -0.107731 21.87834 2.73863 -0.06347 -0.000351 -0.053344 0.107731 11.90705 5.37302 0.04307 -0.000351 0.053344 0.107731 7.11312 5.37302 9.37422 0.000351 0.053344 -0.107731 4.03044 -0.00000 2.55652 0.005320 -0.000000 0.002057 14.98973 -0.00000 6.86078 -0.005320 0.000000 -0.002057 2.03754 -0.00000 5.65395 0.010243 -0.000000 0.023763 16.98263 -0.00000 3.76335 -0.010243 0.000000 -0.023763 23.51304 6.33993 1.04866 -0.015244 0.008961 -0.007538 15.44971 6.33993 8.15556 0.015244 0.008961 0.007538 5.47843 1.77172 8.26210 0.015244 -0.008961 0.007538 13.54175 1.77172 1.15520 -0.015244 -0.008961 -0.007538 20.45029 3.77914 8.63843 -0.000139 0.000266 0.009086 18.51246 3.77914 0.56579 0.000139 0.000266 -0.009086 8.54117 4.33251 0.67233 0.000139 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2.48085 -0.035560 -0.020557 0.015115 20.50290 1.75329 5.88527 -0.001954 0.019093 0.006371 18.45985 1.75329 3.31895 0.001954 0.019093 -0.006371 8.48856 6.35837 3.42549 0.001954 -0.019093 -0.006371 10.53161 6.35837 5.99180 -0.001954 -0.019093 0.006371 19.14011 1.46311 6.60772 -0.050130 -0.006608 -0.009356 19.82264 1.46311 2.59650 0.050130 -0.006608 0.009356 9.85135 6.64854 2.70304 0.050130 0.006608 0.009356 9.16882 6.64854 6.71426 -0.050130 0.006608 -0.009356 3.77161 2.04780 3.11037 0.012292 0.025874 0.006978 15.24856 2.04780 6.30692 -0.012292 0.025874 -0.006978 25.21985 6.06385 6.20038 -0.012292 -0.025874 -0.006978 13.74290 6.06385 3.00383 0.012292 -0.025874 0.006978 22.74992 3.21527 2.51173 -0.027575 0.019001 -0.020032 16.21284 3.21527 6.69248 0.027575 0.019001 0.020032 6.24155 4.89638 6.79902 0.027575 -0.019001 0.020032 12.77863 4.89638 2.61827 -0.027575 -0.019001 -0.020032 13.16636 -0.00000 7.71057 0.010905 0.000000 -0.011017 5.85381 -0.00000 1.70672 -0.010905 -0.000000 0.011017 12.23046 -0.00000 9.00771 -0.002745 0.000000 -0.049898 6.78972 -0.00000 0.40959 0.002745 -0.000000 0.049898 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8335908246 eV energy without entropy= -676.8335908246 energy(sigma->0) = -676.83359082 d Force = 0.1729357E-02[ 0.158E-02, 0.188E-02] d Energy = 0.1741257E-02-0.119E-04 d Force = 0.4457678E+00[ 0.446E+00, 0.445E+00] d Ewald =-0.4569149E+00 0.903E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001741 1 .order -0.001738 -0.001881 -0.001595 (g-gl).g = 0.195E-01 g.g = 0.172E-01 gl.gl = 0.101E-01 g(Force) = 0.167E-01 g(Stress)= 0.433E-03 ortho = 0.301E-03 gamma = 1.94230 trial = 0.10595 opt step = 0.42381 (harmonic = 0.69755) maximal distance =0.00979370 next E = -676.838041 (d E = -0.00619) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1654703E-02 (-0.1500076E+00) number of electron 559.9999972 magnetization augmentation part 35.1225057 magnetization free energy = -0.676835275447E+03 energy without entropy= -0.676835275447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1829282E-02 (-0.3064953E-02) number of electron 559.9999972 magnetization augmentation part 35.1105162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 0.9942 free energy = -0.676837104729E+03 energy without entropy= -0.676837104729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2408958E-03 (-0.1010872E-03) number of electron 559.9999972 magnetization augmentation part 35.1089852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 1.0414 1.5820 free energy = -0.676836863833E+03 energy without entropy= -0.676836863833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3008359E-04 (-0.4637280E-04) number of electron 559.9999972 magnetization augmentation part 35.1089852 magnetization free energy = -0.676836833749E+03 energy without entropy= -0.676836833749E+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 -35.6919 2 -35.6919 3 -35.3344 4 -35.3344 5 -35.2056 6 -35.2056 7 -35.2056 8 -35.2056 9 -39.2510 10 -40.1883 11 -39.2229 12 -39.2229 13 -39.1462 14 -39.1462 15 -39.1462 16 -39.1462 17 -95.1287 18 -95.1286 19 -95.1287 20 -95.1286 21 -94.9805 22 -94.9806 23 -94.9805 24 -94.9806 25 -93.9953 26 -93.9953 27 -93.9367 28 -93.9367 29 -93.3517 30 -93.3517 31 -93.3517 32 -93.3517 33 -74.5553 34 -74.5553 35 -74.5553 36 -74.5553 37 -74.5761 38 -74.5761 39 -74.5761 40 -74.5761 41 -74.6553 42 -74.6553 43 -74.6553 44 -74.6553 45 -74.8187 46 -74.8187 47 -74.8187 48 -74.8187 49 -74.7195 50 -74.7195 51 -74.7195 52 -74.7195 53 -74.6096 54 -74.6096 55 -74.6096 56 -74.6096 57 -74.7021 58 -74.7021 59 -74.7021 60 -74.7021 61 -74.2772 62 -74.2772 63 -74.2772 64 -74.2772 65 -75.7244 66 -75.7244 67 -74.9539 68 -74.9539 69 -75.3240 70 -75.3240 71 -75.3240 72 -75.3240 73 -74.9916 74 -74.9916 75 -74.9916 76 -74.9916 77 -75.0496 78 -75.0496 79 -75.0496 80 -75.0496 81 -75.1861 82 -75.1861 83 -75.1861 84 -75.1861 85 -75.0764 86 -75.0764 87 -39.0439 88 -39.0439 89 -39.0933 90 -39.0933 91 -38.0105 92 -38.0105 93 -39.0157 94 -39.0157 95 -38.3670 96 -38.3670 97 -38.3670 98 -38.3670 99 -38.9572 100 -38.9569 101 -38.9572 102 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2.04822 6.30917 -0.017365 0.003187 -0.007239 25.21891 6.06408 6.20264 -0.017365 -0.003187 -0.007239 13.74284 6.06408 3.00444 0.017365 -0.003187 0.007239 22.75017 3.21614 2.51130 0.011369 0.010104 0.003518 16.21158 3.21614 6.69578 -0.011369 0.010104 -0.003518 6.24056 4.89617 6.80231 -0.011369 -0.010104 -0.003518 12.77914 4.89617 2.61783 0.011369 -0.010104 0.003518 13.16549 -0.00000 7.71288 0.010612 0.000000 -0.009683 5.85421 -0.00000 1.70727 -0.010612 -0.000000 0.009683 12.23042 -0.00000 9.00993 -0.002205 0.000000 -0.000421 6.78928 -0.00000 0.41022 0.002205 -0.000000 0.000421 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8368337494 eV energy without entropy= -676.8368337494 energy(sigma->0) = -676.83683375 d Force = 0.3086378E-02[ 0.143E-02, 0.474E-02] d Energy = 0.3242925E-02-0.157E-03 d Force = 0.1345947E+01[ 0.135E+01, 0.134E+01] d Ewald =-0.1361547E+01 0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1771750E-03 (-0.2233835E-01) number of electron 559.9999971 magnetization augmentation part 35.1139316 magnetization free energy = -0.676837041008E+03 energy without entropy= -0.676837041008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2866495E-03 (-0.4776675E-03) number of electron 559.9999971 magnetization augmentation part 35.1095051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 0.9997 free energy = -0.676837327658E+03 energy without entropy= -0.676837327658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3580729E-04 (-0.1415073E-04) number of electron 559.9999971 magnetization augmentation part 35.1095051 magnetization free energy = -0.676837291850E+03 energy without entropy= -0.676837291850E+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 -35.6916 2 -35.6916 3 -35.3364 4 -35.3364 5 -35.2061 6 -35.2061 7 -35.2061 8 -35.2061 9 -39.2500 10 -40.1933 11 -39.2221 12 -39.2221 13 -39.1489 14 -39.1489 15 -39.1489 16 -39.1489 17 -95.1285 18 -95.1285 19 -95.1285 20 -95.1285 21 -94.9845 22 -94.9846 23 -94.9845 24 -94.9846 25 -93.9963 26 -93.9963 27 -93.9406 28 -93.9406 29 -93.3525 30 -93.3525 31 -93.3525 32 -93.3525 33 -74.5576 34 -74.5576 35 -74.5576 36 -74.5576 37 -74.5788 38 -74.5789 39 -74.5788 40 -74.5789 41 -74.6551 42 -74.6551 43 -74.6551 44 -74.6551 45 -74.8210 46 -74.8210 47 -74.8210 48 -74.8210 49 -74.7231 50 -74.7231 51 -74.7231 52 -74.7231 53 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alpha+bet : -7.5665 Fermi energy: -0.2695528707 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4064 2.00000 2 -28.4064 2.00000 3 -28.0659 2.00000 4 -28.0659 2.00000 5 -27.9314 2.00000 6 -27.9314 2.00000 7 -27.9248 2.00000 8 -27.9247 2.00000 9 -23.5320 2.00000 10 -23.5240 2.00000 11 -23.4744 2.00000 12 -23.4720 2.00000 13 -23.3582 2.00000 14 -23.3499 2.00000 15 -23.3001 2.00000 16 -23.2938 2.00000 17 -20.4072 2.00000 18 -20.3983 2.00000 19 -20.0007 2.00000 20 -19.9952 2.00000 21 -19.9565 2.00000 22 -19.9436 2.00000 23 -19.9078 2.00000 24 -19.9058 2.00000 25 -19.8410 2.00000 26 -19.8375 2.00000 27 -19.8015 2.00000 28 -19.7823 2.00000 29 -19.7541 2.00000 30 -19.7478 2.00000 31 -19.7394 2.00000 32 -19.7270 2.00000 33 -19.7248 2.00000 34 -19.7034 2.00000 35 -19.6631 2.00000 36 -19.6353 2.00000 37 -19.4428 2.00000 38 -19.4059 2.00000 39 -19.3470 2.00000 40 -19.3385 2.00000 41 -19.3169 2.00000 42 -19.3118 2.00000 43 -19.3074 2.00000 44 -19.3002 2.00000 45 -19.2878 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0.711E-14 0.210E-10 0.248E-10 0.586E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40507 -0.00000 3.92868 -0.011777 0.000000 -0.003897 5.61445 -0.00000 5.49257 0.011777 -0.000000 0.003897 2.87455 -0.00000 8.86854 0.016592 -0.000000 0.005165 16.14497 -0.00000 0.55270 -0.016592 0.000000 -0.005165 23.00584 4.96023 7.91093 -0.002013 0.001286 0.000304 15.95553 4.96023 1.29725 0.002013 0.001286 -0.000304 5.98460 3.15233 1.40379 0.002013 -0.001286 -0.000304 13.03492 3.15233 8.01746 -0.002013 -0.001286 0.000304 9.50976 -0.00000 4.71062 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.52430 4.05628 4.76389 0.000000 0.000000 -0.000000 14.49522 4.05628 4.65736 0.000000 0.000000 -0.000000 19.72668 4.03369 2.18683 -0.008598 0.007554 0.030010 19.23468 4.03369 7.02135 0.008598 0.007554 -0.030010 9.26376 4.07886 7.12789 0.008598 -0.007554 -0.030010 9.75576 4.07886 2.29336 -0.008598 -0.007554 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0.007130 0.052981 -0.069025 10.47797 4.33213 8.74870 -0.007130 0.052981 0.069025 20.99993 4.26124 3.82669 -0.050150 0.016700 -0.016432 17.96144 4.26124 5.38148 0.050150 0.016700 0.016432 7.99051 3.85131 5.48802 0.050150 -0.016700 0.016432 11.02901 3.85131 3.93323 -0.050150 -0.016700 -0.016432 20.82644 5.09983 6.10314 -0.050644 -0.015808 -0.011431 18.13492 5.09983 3.10503 0.050644 -0.015808 0.011431 8.16400 3.01272 3.21157 0.050644 0.015808 0.011431 10.85552 3.01272 6.20968 -0.050644 0.015808 -0.011431 20.95443 6.66778 4.21125 -0.020612 -0.013940 -0.004833 18.00693 6.66778 4.99693 0.020612 -0.013940 0.004833 8.03601 1.44478 5.10346 0.020612 0.013940 0.004833 10.98351 1.44478 4.31778 -0.020612 0.013940 -0.004833 20.43940 1.38117 9.17761 -0.016845 0.021221 0.028042 18.52197 1.38117 0.03057 0.016845 0.021221 -0.028042 8.55104 6.73138 0.13710 0.016845 -0.021221 -0.028042 10.46848 6.73138 9.28414 -0.016845 -0.021221 0.028042 21.40363 3.04773 1.32676 -0.017372 0.013162 -0.055879 17.55773 3.04773 7.88142 0.017372 0.013162 0.055879 7.58681 5.06482 7.98796 0.017372 -0.013162 0.055879 11.43271 5.06482 1.43329 -0.017372 -0.013162 -0.055879 22.88426 5.39980 4.86434 0.053268 0.019697 -0.011934 16.07711 5.39980 4.34384 -0.053268 0.019697 0.011934 6.10618 2.71275 4.45038 -0.053268 -0.019697 0.011934 12.91334 2.71275 4.97087 0.053268 -0.019697 -0.011934 3.40510 2.69854 0.10419 0.013396 0.003420 -0.000821 15.61442 2.69854 9.31706 -0.013396 0.003420 0.000821 25.58534 5.41401 9.21053 -0.013396 -0.003420 0.000821 13.37602 5.41401 -0.00235 0.013396 -0.003420 -0.000821 0.91777 -0.00000 2.61247 0.105305 -0.000000 0.070226 18.10175 -0.00000 6.80878 -0.105305 0.000000 -0.070226 9.98687 -0.00000 6.69151 0.013928 -0.000000 0.061107 9.03265 -0.00000 2.72974 -0.013928 0.000000 -0.061107 3.64599 2.75133 6.15476 -0.004312 -0.006019 0.001960 15.37353 2.75133 3.26649 0.004312 -0.006019 -0.001960 25.34445 5.36122 3.15996 0.004312 0.006019 -0.001960 13.61691 5.36122 6.04822 -0.004312 0.006019 0.001960 20.47237 5.88262 1.50697 0.005566 -0.013499 0.007783 18.48899 5.88262 7.70121 -0.005566 -0.013499 -0.007783 8.51807 2.22994 7.80775 -0.005566 0.013499 -0.007783 10.50145 2.22994 1.61350 0.005566 0.013499 0.007783 19.70344 2.18598 6.25315 -0.020161 -0.010841 0.000884 19.25793 2.18598 2.95503 0.020161 -0.010841 -0.000884 9.28701 5.92658 3.06157 0.020161 0.010841 -0.000884 9.73252 5.92658 6.35968 -0.020161 0.010841 0.000884 3.65434 3.02549 3.20719 -0.034988 -0.005615 -0.029155 15.36518 3.02549 6.21405 0.034988 -0.005615 0.029155 25.33610 5.08707 6.10752 0.034988 0.005615 0.029155 13.62527 5.08707 3.10066 -0.034988 0.005615 -0.029155 12.22485 -0.00000 8.02908 -0.026428 0.000000 -0.013396 6.79467 -0.00000 1.39216 0.026428 -0.000000 0.013396 1.84630 -0.00000 2.25905 -0.083320 -0.000000 0.057412 17.17322 -0.00000 7.16220 0.083320 0.000000 -0.057412 1.10044 -0.00000 3.59108 0.012726 0.000000 -0.035084 17.91908 -0.00000 5.83017 -0.012726 -0.000000 0.035084 10.89420 -0.00000 7.11901 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1.79898 2.48109 -0.040942 -0.010319 0.004767 20.50090 1.75285 5.88908 0.028388 0.008521 -0.006481 18.46046 1.75285 3.31910 -0.028388 0.008521 0.006481 8.48954 6.35971 3.42563 -0.028388 -0.008521 0.006481 10.52998 6.35971 5.99562 0.028388 -0.008521 -0.006481 19.13482 1.46036 6.60299 -0.041499 0.011191 -0.014421 19.82654 1.46036 2.60518 0.041499 0.011191 0.014421 9.85562 6.65220 2.71172 0.041499 -0.011191 0.014421 9.16390 6.65220 6.70953 -0.041499 -0.011191 -0.014421 3.77189 2.04838 3.11121 0.019603 -0.004931 0.007524 15.24763 2.04838 6.31004 -0.019603 -0.004931 -0.007524 25.21855 6.06417 6.20350 -0.019603 0.004931 -0.007524 13.74282 6.06417 3.00468 0.019603 0.004931 0.007524 22.75026 3.21647 2.51113 0.026510 0.006841 0.012951 16.21110 3.21647 6.69705 -0.026510 0.006841 -0.012951 6.24018 4.89609 6.80358 -0.026510 -0.006841 -0.012951 12.77934 4.89609 2.61767 0.026510 -0.006841 0.012951 13.16516 -0.00000 7.71376 0.010844 0.000000 -0.009115 5.85436 -0.00000 1.70748 -0.010844 -0.000000 0.009115 12.23041 -0.00000 9.01078 -0.001841 -0.000000 0.019040 6.78911 -0.00000 0.41046 0.001841 0.000000 -0.019040 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8372918502 eV energy without entropy= -676.8372918502 energy(sigma->0) = -676.83729185 d Force = 0.4372565E-03[ 0.323E-03, 0.552E-03] d Energy = 0.4581008E-03-0.208E-04 d Force = 0.5208784E+00[ 0.522E+00, 0.520E+00] d Ewald =-0.5203703E+00 0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2005795E-02 (-0.2350138E-01) number of electron 559.9999972 magnetization augmentation part 35.1153987 magnetization free energy = -0.676839333453E+03 energy without entropy= -0.676839333453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3381405E-03 (-0.5127448E-03) number of electron 559.9999972 magnetization augmentation part 35.1116317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 0.9965 free energy = -0.676839671593E+03 energy without entropy= -0.676839671593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.3777202E-04 (-0.1139385E-04) number of electron 559.9999972 magnetization augmentation part 35.1116317 magnetization free energy = -0.676839633821E+03 energy without entropy= -0.676839633821E+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 -35.6905 2 -35.6905 3 -35.3379 4 -35.3379 5 -35.2067 6 -35.2067 7 -35.2067 8 -35.2067 9 -39.2488 10 -40.1979 11 -39.2227 12 -39.2227 13 -39.1507 14 -39.1507 15 -39.1507 16 -39.1507 17 -95.1287 18 -95.1287 19 -95.1287 20 -95.1287 21 -94.9850 22 -94.9850 23 -94.9850 24 -94.9850 25 -93.9959 26 -93.9959 27 -93.9423 28 -93.9423 29 -93.3528 30 -93.3528 31 -93.3528 32 -93.3528 33 -74.5546 34 -74.5546 35 -74.5546 36 -74.5546 37 -74.5760 38 -74.5760 39 -74.5760 40 -74.5760 41 -74.6579 42 -74.6579 43 -74.6579 44 -74.6579 45 -74.8176 46 -74.8175 47 -74.8176 48 -74.8175 49 -74.7236 50 -74.7236 51 -74.7236 52 -74.7236 53 -74.6221 54 -74.6221 55 -74.6221 56 -74.6221 57 -74.6974 58 -74.6974 59 -74.6974 60 -74.6974 61 -74.2761 62 -74.2762 63 -74.2761 64 -74.2762 65 -75.7233 66 -75.7233 67 -74.9563 68 -74.9563 69 -75.3254 70 -75.3254 71 -75.3254 72 -75.3254 73 -74.9947 74 -74.9947 75 -74.9947 76 -74.9947 77 -75.0495 78 -75.0495 79 -75.0495 80 -75.0495 81 -75.1872 82 -75.1872 83 -75.1872 84 -75.1872 85 -75.0726 86 -75.0726 87 -39.0608 88 -39.0608 89 -39.0990 90 -39.0990 91 -38.0208 92 -38.0208 93 -39.0177 94 -39.0177 95 -38.3638 96 -38.3638 97 -38.3638 98 -38.3638 99 -38.9591 100 -38.9588 101 -38.9591 102 -38.9588 103 -38.3960 104 -38.3960 105 -38.3960 106 -38.3960 107 -38.6094 108 -38.6093 109 -38.6094 110 -38.6093 111 -38.7960 112 -38.7960 113 -38.7960 114 -38.7960 115 -38.5709 116 -38.5708 117 -38.5709 118 -38.5708 119 -38.7105 120 -38.7104 121 -38.7105 122 -38.7104 123 -38.3922 124 -38.3919 125 -38.3922 126 -38.3919 127 -38.5608 128 -38.5608 129 -38.7079 130 -38.7079 E-fermi : -0.2694 XC(G=0): -8.4416 alpha+bet : -7.5657 Fermi energy: -0.2693808367 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4053 2.00000 2 -28.4053 2.00000 3 -28.0673 2.00000 4 -28.0673 2.00000 5 -27.9320 2.00000 6 -27.9319 2.00000 7 -27.9253 2.00000 8 -27.9253 2.00000 9 -23.5279 2.00000 10 -23.5200 2.00000 11 -23.4703 2.00000 12 -23.4679 2.00000 13 -23.3641 2.00000 14 -23.3558 2.00000 15 -23.3061 2.00000 16 -23.2998 2.00000 17 -20.4174 2.00000 18 -20.4087 2.00000 19 -20.0017 2.00000 20 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-0.001090 -0.001932 13.37639 5.41381 -0.00252 0.036528 -0.001090 0.001932 0.91949 -0.00000 2.61556 0.050422 -0.000000 0.059339 18.10110 -0.00000 6.80665 -0.050422 0.000000 -0.059339 9.98739 -0.00000 6.69291 -0.010329 -0.000000 0.043530 9.03320 -0.00000 2.72930 0.010329 0.000000 -0.043530 3.64581 2.75137 6.15496 0.002428 -0.004583 0.007746 15.37478 2.75137 3.26725 -0.002428 -0.004583 -0.007746 25.34618 5.36111 3.16088 -0.002428 0.004583 -0.007746 13.61721 5.36111 6.04859 0.002428 0.004583 0.007746 20.47349 5.88239 1.50741 -0.002834 -0.009536 0.014028 18.48990 5.88239 7.70206 0.002834 -0.009536 -0.014028 8.51850 2.23008 7.80843 0.002834 0.009536 -0.014028 10.50209 2.23008 1.61378 -0.002834 0.009536 0.014028 19.70419 2.18562 6.25420 -0.016464 -0.010997 -0.000096 19.25920 2.18562 2.95526 0.016464 -0.010997 0.000096 9.28780 5.92685 3.06164 0.016464 0.010997 0.000096 9.73279 5.92685 6.36057 -0.016464 0.010997 -0.000096 3.65454 3.02529 3.20729 -0.024385 0.003629 -0.021228 15.36605 3.02529 6.21492 0.024385 0.003629 0.021228 25.33745 5.08718 6.10854 0.024385 -0.003629 0.021228 13.62594 5.08718 3.10092 -0.024385 -0.003629 -0.021228 12.22526 -0.00000 8.03001 -0.011337 0.000000 -0.019577 6.79533 -0.00000 1.39220 0.011337 -0.000000 0.019577 1.84600 -0.00000 2.26074 -0.035100 -0.000000 0.040205 17.17458 -0.00000 7.16148 0.035100 0.000000 -0.040205 1.10284 -0.00000 3.59327 0.019570 0.000000 -0.005313 17.91775 -0.00000 5.82894 -0.019570 -0.000000 0.005313 10.89436 -0.00000 7.11954 -0.007407 0.000000 -0.001160 8.12623 -0.00000 2.30268 0.007407 -0.000000 0.001160 9.37859 -0.00000 7.45098 -0.020711 -0.000000 0.007233 9.64200 -0.00000 1.97124 0.020711 0.000000 -0.007233 4.24474 2.41335 6.89198 0.003151 0.015381 -0.007058 14.77585 2.41335 2.53023 -0.003151 0.015381 0.007058 24.74725 5.69912 2.42385 -0.003151 -0.015381 0.007058 14.21614 5.69912 6.78561 0.003151 -0.015381 -0.007058 3.06405 1.99753 5.90125 -0.002351 0.004310 -0.013476 15.95654 1.99753 3.52097 0.002351 0.004310 0.013476 25.92794 6.11495 3.41459 0.002351 -0.004310 0.013476 13.03545 6.11495 5.79487 -0.002351 -0.004310 -0.013476 21.36237 5.84135 1.07704 0.003535 0.006784 0.011149 17.60102 5.84135 8.13242 -0.003535 0.006784 -0.011149 7.62962 2.27113 8.23880 -0.003535 -0.006784 -0.011149 11.39097 2.27113 1.18342 0.003535 -0.006784 0.011149 20.66474 6.31413 2.37493 -0.040722 0.007724 0.003803 18.29865 6.31413 6.83453 0.040722 0.007724 -0.003803 8.32725 1.79834 6.94091 0.040722 -0.007724 -0.003803 10.69334 1.79834 2.48131 -0.040722 -0.007724 0.003803 20.50196 1.75277 5.89006 0.021410 0.009934 -0.002777 18.46142 1.75277 3.31940 -0.021410 0.009934 0.002777 8.49002 6.35970 3.42578 -0.021410 -0.009934 0.002777 10.53057 6.35970 5.99644 0.021410 -0.009934 -0.002777 19.13444 1.45980 6.60197 -0.038550 0.012122 -0.015434 19.82894 1.45980 2.60749 0.038550 0.012122 0.015434 9.85755 6.65267 2.71387 0.038550 -0.012122 0.015434 9.16304 6.65267 6.70834 -0.038550 -0.012122 -0.015434 3.77240 2.04839 3.11146 0.018509 -0.012053 0.005759 15.24819 2.04839 6.31075 -0.018509 -0.012053 -0.005759 25.21959 6.06408 6.20438 -0.018509 0.012053 -0.005759 13.74380 6.06408 3.00508 0.018509 0.012053 0.005759 22.75190 3.21669 2.51142 0.017839 0.006349 0.008888 16.21148 3.21669 6.69804 -0.017839 0.006349 -0.008888 6.24009 4.89579 6.80442 -0.017839 -0.006349 -0.008888 12.78050 4.89579 2.61779 0.017839 -0.006349 0.008888 13.16585 -0.00000 7.71442 -0.001841 0.000000 -0.005226 5.85474 -0.00000 1.70779 0.001841 -0.000000 0.005226 12.23121 -0.00000 9.01164 -0.002438 -0.000000 0.022113 6.78938 -0.00000 0.41057 0.002438 0.000000 -0.022113 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8396338213 eV energy without entropy= -676.8396338213 energy(sigma->0) = -676.83963382 d Force = 0.2313005E-02[ 0.203E-02, 0.259E-02] d Energy = 0.2341971E-02-0.290E-04 d Force =-0.5556876E+00[-0.556E+00,-0.555E+00] d Ewald =-0.1229374E+01 0.674E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002342 1 .order -0.002348 -0.002623 -0.002072 (g-gl).g = 0.863E-02 g.g = 0.124E-01 gl.gl = 0.172E-01 g(Force) = 0.121E-01 g(Stress)= 0.378E-03 ortho = 0.218E-02 gamma = 0.50261 trial = 0.19398 opt step = 0.77593 (harmonic = 0.92272) maximal distance =0.01159590 next E = -676.843531 (d E = -0.00624) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7570349E-03 (-0.2126739E+00) number of electron 559.9999982 magnetization augmentation part 35.1290608 magnetization free energy = -0.676840428628E+03 energy without entropy= -0.676840428628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3104075E-02 (-0.4646955E-02) number of electron 559.9999982 magnetization augmentation part 35.1170002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 0.9918 free energy = -0.676843532703E+03 energy without entropy= -0.676843532703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3456867E-03 (-0.1094990E-03) number of electron 559.9999982 magnetization augmentation part 35.1153557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 1.0853 1.9104 free energy = -0.676843187016E+03 energy without entropy= -0.676843187016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3340591E-04 (-0.6855839E-04) number of electron 559.9999982 magnetization augmentation part 35.1153557 magnetization free energy = -0.676843153610E+03 energy without entropy= -0.676843153610E+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 -35.6890 2 -35.6890 3 -35.3413 4 -35.3413 5 -35.2113 6 -35.2113 7 -35.2113 8 -35.2113 9 -39.2471 10 -40.2070 11 -39.2308 12 -39.2308 13 -39.1543 14 -39.1543 15 -39.1543 16 -39.1543 17 -95.1335 18 -95.1335 19 -95.1335 20 -95.1335 21 -94.9773 22 -94.9773 23 -94.9773 24 -94.9773 25 -93.9936 26 -93.9936 27 -93.9456 28 -93.9456 29 -93.3542 30 -93.3542 31 -93.3542 32 -93.3542 33 -74.5457 34 -74.5457 35 -74.5457 36 -74.5457 37 -74.5726 38 -74.5726 39 -74.5726 40 -74.5726 41 -74.6666 42 -74.6666 43 -74.6666 44 -74.6666 45 -74.8114 46 -74.8113 47 -74.8114 48 -74.8113 49 -74.7238 50 -74.7239 51 -74.7238 52 -74.7239 53 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alpha+bet : -7.5632 Fermi energy: -0.2658846783 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4041 2.00000 2 -28.4041 2.00000 3 -28.0708 2.00000 4 -28.0708 2.00000 5 -27.9366 2.00000 6 -27.9366 2.00000 7 -27.9300 2.00000 8 -27.9300 2.00000 9 -23.5192 2.00000 10 -23.5113 2.00000 11 -23.4616 2.00000 12 -23.4592 2.00000 13 -23.3757 2.00000 14 -23.3675 2.00000 15 -23.3183 2.00000 16 -23.3120 2.00000 17 -20.4471 2.00000 18 -20.4388 2.00000 19 -20.0073 2.00000 20 -20.0020 2.00000 21 -19.9609 2.00000 22 -19.9482 2.00000 23 -19.9124 2.00000 24 -19.9104 2.00000 25 -19.8521 2.00000 26 -19.8488 2.00000 27 -19.8075 2.00000 28 -19.7918 2.00000 29 -19.7529 2.00000 30 -19.7505 2.00000 31 -19.7393 2.00000 32 -19.7300 2.00000 33 -19.7243 2.00000 34 -19.7004 2.00000 35 -19.6641 2.00000 36 -19.6363 2.00000 37 -19.4405 2.00000 38 -19.4092 2.00000 39 -19.3457 2.00000 40 -19.3326 2.00000 41 -19.3115 2.00000 42 -19.3102 2.00000 43 -19.3027 2.00000 44 -19.2892 2.00000 45 -19.2868 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2.00000 146 -6.1694 2.00000 147 -6.0046 2.00000 148 -5.9609 2.00000 149 -5.5586 2.00000 150 -5.5085 2.00000 151 -5.4548 2.00000 152 -5.4323 2.00000 153 -5.3808 2.00000 154 -5.3725 2.00000 155 -5.1775 2.00000 156 -5.1076 2.00000 157 -5.0909 2.00000 158 -4.8957 2.00000 159 -4.8687 2.00000 160 -4.8504 2.00000 161 -4.7079 2.00000 162 -4.6655 2.00000 163 -4.5487 2.00000 164 -4.5437 2.00000 165 -4.5176 2.00000 166 -4.4398 2.00000 167 -4.3691 2.00000 168 -4.3620 2.00000 169 -3.9263 2.00000 170 -3.8458 2.00000 171 -3.7471 2.00000 172 -3.7445 2.00000 173 -3.7440 2.00000 174 -3.6644 2.00000 175 -3.6386 2.00000 176 -3.6184 2.00000 177 -3.6078 2.00000 178 -3.6013 2.00000 179 -3.5946 2.00000 180 -3.5730 2.00000 181 -3.5676 2.00000 182 -3.5089 2.00000 183 -3.4363 2.00000 184 -3.4228 2.00000 185 -3.3915 2.00000 186 -3.3652 2.00000 187 -3.3585 2.00000 188 -3.3073 2.00000 189 -3.2920 2.00000 190 -3.2429 2.00000 191 -3.1938 2.00000 192 -3.1864 2.00000 193 -3.1643 2.00000 194 -3.1350 2.00000 195 -3.1179 2.00000 196 -3.1060 2.00000 197 -3.0868 2.00000 198 -3.0150 2.00000 199 -3.0122 2.00000 200 -3.0010 2.00000 201 -2.9585 2.00000 202 -2.8661 2.00000 203 -2.8419 2.00000 204 -2.8381 2.00000 205 -2.8249 2.00000 206 -2.7767 2.00000 207 -2.7572 2.00000 208 -2.7169 2.00000 209 -2.6489 2.00000 210 -2.6041 2.00000 211 -2.5361 2.00000 212 -2.5141 2.00000 213 -2.5087 2.00000 214 -2.4632 2.00000 215 -2.4270 2.00000 216 -2.4233 2.00000 217 -2.3280 2.00000 218 -2.2649 2.00000 219 -2.1903 2.00000 220 -2.1387 2.00000 221 -2.1216 2.00000 222 -2.0552 2.00000 223 -2.0490 2.00000 224 -2.0161 2.00000 225 -2.0118 2.00000 226 -1.9881 2.00000 227 -1.9837 2.00000 228 -1.9636 2.00000 229 -1.8850 2.00000 230 -1.8488 2.00000 231 -1.8372 2.00000 232 -1.7679 2.00000 233 -1.7499 2.00000 234 -1.7376 2.00000 235 -1.7153 2.00000 236 -1.7061 2.00000 237 -1.6793 2.00000 238 -1.6687 2.00000 239 -1.5800 2.00000 240 -1.5357 2.00000 241 -1.4861 2.00000 242 -1.4802 2.00000 243 -1.4696 2.00000 244 -1.4594 2.00000 245 -1.3761 2.00000 246 -1.3366 2.00000 247 -1.3301 2.00000 248 -1.3141 2.00000 249 -1.3123 2.00000 250 -1.2697 2.00000 251 -1.2656 2.00000 252 -1.2565 2.00000 253 -1.2478 2.00000 254 -1.2298 2.00000 255 -1.2141 2.00000 256 -1.1832 2.00000 257 -1.1463 2.00000 258 -1.1313 2.00000 259 -1.1302 2.00000 260 -1.1217 2.00000 261 -1.0973 2.00000 262 -1.0882 2.00000 263 -1.0831 2.00000 264 -1.0809 2.00000 265 -1.0371 2.00000 266 -0.9997 2.00000 267 -0.9965 2.00000 268 -0.9948 2.00000 269 -0.9687 2.00000 270 -0.9596 2.00000 271 -0.9359 2.00000 272 -0.9328 2.00000 273 -0.9056 2.00000 274 -0.8888 2.00000 275 -0.8172 2.00000 276 -0.8086 2.00000 277 -0.8023 2.00000 278 -0.7726 2.00000 279 -0.5987 2.00000 280 -0.5853 2.00000 281 4.2690 0.00000 282 5.4054 0.00000 283 5.4862 0.00000 284 6.0259 0.00000 285 6.0451 0.00000 286 6.1142 0.00000 287 6.1780 0.00000 288 6.2750 0.00000 289 6.4206 0.00000 290 6.4498 0.00000 291 6.6845 0.00000 292 6.7062 0.00000 293 6.7134 0.00000 294 6.8300 0.00000 295 6.8679 0.00000 296 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0.000000 -0.006805 12.23360 -0.00000 9.01421 -0.004363 -0.000000 0.031063 6.79019 -0.00000 0.41091 0.004363 0.000000 -0.031063 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8431536103 eV energy without entropy= -676.8431536103 energy(sigma->0) = -676.84315361 d Force = 0.3004675E-02[-0.847E-04, 0.609E-02] d Energy = 0.3519789E-02-0.515E-03 d Force =-0.1674034E+01[-0.168E+01,-0.167E+01] d Ewald =-0.3694703E+01 0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2017586E-02 (-0.2210719E-01) number of electron 559.9999986 magnetization augmentation part 35.1217832 magnetization free energy = -0.676845204602E+03 energy without entropy= -0.676845204602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3102354E-03 (-0.4849177E-03) number of electron 559.9999986 magnetization augmentation part 35.1172067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 1.0614 free energy = -0.676845514837E+03 energy without entropy= -0.676845514837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.3886708E-04 (-0.1338434E-04) number of electron 559.9999986 magnetization augmentation part 35.1172067 magnetization free energy = -0.676845475970E+03 energy without entropy= -0.676845475970E+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 -35.6905 2 -35.6905 3 -35.3431 4 -35.3431 5 -35.2138 6 -35.2138 7 -35.2138 8 -35.2138 9 -39.2492 10 -40.2076 11 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-0.000194 15.25139 2.04816 6.31360 -0.011810 -0.025726 0.000194 25.22537 6.06370 6.20784 -0.011810 0.025726 0.000194 13.74875 6.06370 3.00669 0.011810 0.025726 -0.000194 22.75992 3.21747 2.51251 -0.015412 0.003781 -0.007823 16.21420 3.21747 6.70202 0.015412 0.003781 0.007823 6.24021 4.89439 6.80777 0.015412 -0.003781 0.007823 12.78594 4.89439 2.61827 -0.015412 -0.003781 -0.007823 13.16926 -0.00000 7.71707 -0.034863 -0.000000 0.004719 5.85689 -0.00000 1.70897 0.034863 0.000000 -0.004719 12.23519 -0.00000 9.01522 -0.004837 -0.000000 0.015661 6.79096 -0.00000 0.41082 0.004837 0.000000 -0.015661 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8454759700 eV energy without entropy= -676.8454759700 energy(sigma->0) = -676.84547597 d Force = 0.2041808E-02[ 0.199E-02, 0.209E-02] d Energy = 0.2322360E-02-0.281E-03 d Force = 0.5168613E-01[ 0.524E-01, 0.509E-01] d Ewald =-0.6487729E+00 0.700E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002322 1 .order -0.002230 -0.002300 -0.002160 (g-gl).g = 0.180E-01 g.g = 0.176E-01 gl.gl = 0.124E-01 g(Force) = 0.165E-01 g(Stress)= 0.103E-02 ortho = 0.249E-03 gamma = 1.45198 trial = 0.12825 opt step = 0.51301 (harmonic = 2.10910) maximal distance =0.01125408 next E = -676.862065 (d E = -0.01891) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2542750E-02 (-0.1966447E+00) number of electron 559.9999998 magnetization augmentation part 35.1294189 magnetization free energy = -0.676848057587E+03 energy without entropy= -0.676848057587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2582084E-02 (-0.4119321E-02) number of electron 559.9999998 magnetization augmentation part 35.1162740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 1.0649 free energy = -0.676850639670E+03 energy without entropy= -0.676850639670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3785931E-03 (-0.1339504E-03) number of electron 559.9999998 magnetization augmentation part 35.1138090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 1.1094 1.6827 free energy = -0.676850261077E+03 energy without entropy= -0.676850261077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4326525E-04 (-0.5806086E-04) number of electron 559.9999998 magnetization augmentation part 35.1138090 magnetization free energy = -0.676850217812E+03 energy without entropy= -0.676850217812E+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 -35.6921 2 -35.6921 3 -35.3453 4 -35.3453 5 -35.2172 6 -35.2172 7 -35.2172 8 -35.2172 9 -39.2603 10 -40.2117 11 -39.2373 12 -39.2374 13 -39.1597 14 -39.1597 15 -39.1597 16 -39.1597 17 -95.1350 18 -95.1350 19 -95.1350 20 -95.1350 21 -94.9792 22 -94.9792 23 -94.9792 24 -94.9792 25 -93.9988 26 -93.9988 27 -93.9557 28 -93.9557 29 -93.3574 30 -93.3574 31 -93.3574 32 -93.3574 33 -74.5575 34 -74.5575 35 -74.5575 36 -74.5575 37 -74.5750 38 -74.5750 39 -74.5750 40 -74.5750 41 -74.6613 42 -74.6613 43 -74.6613 44 -74.6613 45 -74.8161 46 -74.8161 47 -74.8161 48 -74.8161 49 -74.7236 50 -74.7236 51 -74.7236 52 -74.7236 53 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-.209E-13 0.195E-13 -.124E-10 -.110E-10 0.150E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41251 -0.00000 3.92861 -0.014427 0.000000 -0.001663 5.62071 -0.00000 5.50019 0.014427 -0.000000 0.001663 2.87761 -0.00000 8.87589 0.015196 -0.000000 0.006236 16.15561 -0.00000 0.55291 -0.015196 0.000000 -0.006236 23.02133 4.95973 7.91746 -0.004825 0.002899 0.004953 15.96679 4.95973 1.30075 0.004825 0.002899 -0.004953 5.98934 3.15099 1.40604 0.004825 -0.002899 -0.004953 13.04388 3.15099 8.02276 -0.004825 -0.002899 0.004953 9.51661 -0.00000 4.71440 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.52789 4.05536 4.76705 0.000000 -0.000000 0.000000 14.50533 4.05536 4.66175 0.000000 -0.000000 0.000000 19.73925 4.03331 2.18804 -0.002536 -0.017881 0.027958 19.24887 4.03331 7.03017 0.002536 -0.017881 -0.027958 9.27142 4.07740 7.13546 0.002536 0.017881 -0.027958 9.76180 4.07740 2.29334 -0.002536 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-0.000000 0.001721 12.23998 -0.00000 9.01823 -0.006001 0.000000 -0.032311 6.79324 -0.00000 0.41057 0.006001 -0.000000 0.032311 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8502178120 eV energy without entropy= -676.8502178120 energy(sigma->0) = -676.85021781 d Force = 0.4208801E-02[ 0.245E-02, 0.597E-02] d Energy = 0.4741842E-02-0.533E-03 d Force = 0.1649312E+00[ 0.172E+00, 0.158E+00] d Ewald =-0.1937111E+01 0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9518764E-02 (-0.7906665E+00) number of electron 560.0000023 magnetization augmentation part 35.1403028 magnetization free energy = -0.676840742314E+03 energy without entropy= -0.676840742314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1062021E-01 (-0.1658050E-01) number of electron 560.0000023 magnetization augmentation part 35.1142054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 1.0608 free energy = -0.676851362521E+03 energy without entropy= -0.676851362521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1512844E-02 (-0.5190756E-03) number of electron 560.0000023 magnetization augmentation part 35.1089288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 1.0994 1.7044 free energy = -0.676849849677E+03 energy without entropy= -0.676849849677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1688089E-03 (-0.2335184E-03) number of electron 560.0000023 magnetization augmentation part 35.1137981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 2.1499 0.9552 0.9552 free energy = -0.676849680868E+03 energy without entropy= -0.676849680868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1915590E-04 (-0.3140394E-04) number of electron 560.0000023 magnetization augmentation part 35.1137981 magnetization free energy = -0.676849700024E+03 energy without entropy= -0.676849700024E+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 -35.6961 2 -35.6961 3 -35.3502 4 -35.3502 5 -35.2247 6 -35.2247 7 -35.2247 8 -35.2247 9 -39.2829 10 -40.2182 11 -39.2459 12 -39.2459 13 -39.1677 14 -39.1677 15 -39.1677 16 -39.1677 17 -95.1386 18 -95.1386 19 -95.1386 20 -95.1386 21 -94.9787 22 -94.9787 23 -94.9787 24 -94.9787 25 -94.0055 26 -94.0055 27 -93.9688 28 -93.9688 29 -93.3620 30 -93.3620 31 -93.3620 32 -93.3620 33 -74.5739 34 -74.5739 35 -74.5739 36 -74.5739 37 -74.5767 38 -74.5767 39 -74.5767 40 -74.5767 41 -74.6507 42 -74.6507 43 -74.6507 44 -74.6507 45 -74.8227 46 -74.8227 47 -74.8227 48 -74.8227 49 -74.7216 50 -74.7216 51 -74.7216 52 -74.7216 53 -74.5925 54 -74.5925 55 -74.5925 56 -74.5925 57 -74.7212 58 -74.7212 59 -74.7212 60 -74.7212 61 -74.2839 62 -74.2839 63 -74.2839 64 -74.2839 65 -75.7218 66 -75.7218 67 -74.9766 68 -74.9766 69 -75.3531 70 -75.3532 71 -75.3531 72 -75.3532 73 -75.0071 74 -75.0071 75 -75.0071 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-0.00000 0.41006 0.008376 -0.000000 0.126100 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8497000238 eV energy without entropy= -676.8497000238 energy(sigma->0) = -676.84970002 d Force =-0.2311329E-03[-0.537E-02, 0.490E-02] d Energy =-0.5177882E-03 0.287E-03 d Force = 0.3734709E+00[ 0.401E+00, 0.346E+00] d Ewald =-0.3832937E+01 0.421E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1162008E-02 (-0.2802038E+00) number of electron 560.0000009 magnetization augmentation part 35.1008418 magnetization free energy = -0.676848518860E+03 energy without entropy= -0.676848518860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3764794E-02 (-0.6100262E-02) number of electron 560.0000009 magnetization augmentation part 35.1177201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 1.0255 free energy = -0.676852283655E+03 energy without entropy= -0.676852283655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5945364E-03 (-0.1968920E-03) number of electron 560.0000009 magnetization augmentation part 35.1201113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 1.1391 1.5781 free energy = -0.676851689118E+03 energy without entropy= -0.676851689118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8669450E-04 (-0.8835604E-04) number of electron 560.0000009 magnetization augmentation part 35.1201113 magnetization free energy = -0.676851602424E+03 energy without entropy= -0.676851602424E+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 -35.6938 2 -35.6938 3 -35.3470 4 -35.3470 5 -35.2214 6 -35.2214 7 -35.2214 8 -35.2214 9 -39.2701 10 -40.2106 11 -39.2413 12 -39.2413 13 -39.1616 14 -39.1616 15 -39.1616 16 -39.1616 17 -95.1372 18 -95.1372 19 -95.1372 20 -95.1372 21 -94.9794 22 -94.9795 23 -94.9794 24 -94.9795 25 -94.0023 26 -94.0023 27 -93.9622 28 -93.9622 29 -93.3601 30 -93.3601 31 -93.3601 32 -93.3601 33 -74.5579 34 -74.5579 35 -74.5579 36 -74.5579 37 -74.5716 38 -74.5717 39 -74.5716 40 -74.5717 41 -74.6567 42 -74.6567 43 -74.6567 44 -74.6567 45 -74.8162 46 -74.8162 47 -74.8162 48 -74.8162 49 -74.7169 50 -74.7169 51 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-.160E-13 -.231E-13 -.231E-13 -.214E-10 -.208E-10 0.224E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41577 -0.00000 3.92857 -0.014049 0.000000 -0.000690 5.62316 -0.00000 5.50246 0.014049 -0.000000 0.000690 2.87890 -0.00000 8.87809 0.014179 -0.000000 0.006961 16.16003 -0.00000 0.55294 -0.014179 0.000000 -0.006961 23.02789 4.95937 7.91943 -0.004977 0.003136 0.005218 15.97154 4.95937 1.30175 0.004977 0.003136 -0.005218 5.99129 3.15043 1.40667 0.004977 -0.003136 -0.005218 13.04764 3.15043 8.02436 -0.004977 -0.003136 0.005218 9.51947 -0.00000 4.71552 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.52934 4.05490 4.76798 0.000000 0.000000 -0.000000 14.50959 4.05490 4.66305 0.000000 0.000000 -0.000000 19.74464 4.03297 2.18860 0.000338 -0.026259 0.029116 19.25479 4.03297 7.03257 -0.000338 -0.026259 -0.029116 9.27454 4.07683 7.13750 -0.000338 0.026259 -0.029116 9.76439 4.07683 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1.71034 0.005788 -0.000000 0.007453 12.24385 -0.00000 9.02067 -0.006912 0.000000 -0.070207 6.79508 -0.00000 0.41036 0.006912 -0.000000 0.070207 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8516024237 eV energy without entropy= -676.8516024237 energy(sigma->0) = -676.85160242 d Force = 0.6363966E-03[-0.193E-02, 0.320E-02] d Energy = 0.1902400E-02-0.127E-02 d Force =-0.2243413E+00[-0.215E+00,-0.234E+00] d Ewald = 0.2280750E+01-0.251E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2188547E-02 (-0.5483854E-01) number of electron 560.0000013 magnetization augmentation part 35.1197782 magnetization free energy = -0.676853877665E+03 energy without entropy= -0.676853877665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9094057E-03 (-0.1138587E-02) number of electron 560.0000013 magnetization augmentation part 35.1166444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 0.9233 free energy = -0.676854787071E+03 energy without entropy= -0.676854787071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1024493E-03 (-0.3004318E-04) number of electron 560.0000013 magnetization augmentation part 35.1156634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 1.1300 1.6335 free energy = -0.676854684621E+03 energy without entropy= -0.676854684621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.1683236E-04 (-0.1615609E-04) number of electron 560.0000013 magnetization augmentation part 35.1156634 magnetization free energy = -0.676854667789E+03 energy without entropy= -0.676854667789E+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 -35.6938 2 -35.6938 3 -35.3492 4 -35.3492 5 -35.2225 6 -35.2225 7 -35.2225 8 -35.2225 9 -39.2719 10 -40.2139 11 -39.2420 12 -39.2420 13 -39.1615 14 -39.1615 15 -39.1615 16 -39.1615 17 -95.1340 18 -95.1340 19 -95.1340 20 -95.1340 21 -94.9818 22 -94.9818 23 -94.9818 24 -94.9818 25 -94.0045 26 -94.0045 27 -93.9648 28 -93.9648 29 -93.3596 30 -93.3596 31 -93.3596 32 -93.3596 33 -74.5550 34 -74.5550 35 -74.5550 36 -74.5550 37 -74.5713 38 -74.5713 39 -74.5713 40 -74.5713 41 -74.6583 42 -74.6583 43 -74.6583 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0.000405 -0.027161 0.028647 19.25711 4.03253 7.03462 -0.000405 -0.027161 -0.028647 9.27601 4.07669 7.13883 -0.000405 0.027161 -0.028647 9.76524 4.07669 2.29431 0.000405 0.027161 0.028647 21.42105 5.33025 4.76501 -0.018168 -0.003733 0.031075 17.58241 5.33025 4.45971 0.018168 -0.003733 -0.031075 7.60131 2.77896 4.56392 0.018168 0.003733 -0.031075 11.43995 2.77896 4.86922 -0.018168 0.003733 0.031075 17.10113 2.73791 9.27705 -0.013402 -0.021427 -0.051194 21.90232 2.73791 -0.05233 0.013402 -0.021427 0.051194 11.92122 5.37130 0.05187 0.013402 0.021427 0.051194 7.12003 5.37130 9.38126 -0.013402 0.021427 -0.051194 4.04591 -0.00000 2.56604 -0.000943 -0.000000 0.002596 14.99535 -0.00000 6.86710 0.000943 0.000000 -0.002596 2.04235 -0.00000 5.67127 0.021571 -0.000000 0.025768 16.99891 -0.00000 3.76187 -0.021571 0.000000 -0.025768 23.53510 6.33879 1.05711 0.000563 -0.004678 0.006903 15.46836 6.33879 8.16760 -0.000563 -0.004678 -0.006903 5.48726 1.77042 8.27181 -0.000563 0.004678 -0.006903 13.55399 1.77042 1.16132 0.000563 0.004678 0.006903 20.46834 3.77407 8.66216 -0.018366 0.041453 -0.089222 18.53512 3.77407 0.56256 0.018366 0.041453 0.089222 8.55401 4.33514 0.66677 0.018366 -0.041453 0.089222 10.48724 4.33514 8.76637 -0.018366 -0.041453 -0.089222 21.01769 4.26429 3.83437 0.017451 -0.017613 -0.001727 17.98577 4.26429 5.39034 -0.017451 -0.017613 0.001727 8.00467 3.84493 5.49455 -0.017451 0.017613 0.001727 11.03659 3.84493 3.93858 0.017451 0.017613 -0.001727 20.84677 5.09576 6.11242 0.048339 -0.005027 -0.033044 18.15669 5.09576 3.11230 -0.048339 -0.005027 0.033044 8.17559 3.01345 3.21651 -0.048339 0.005027 0.033044 10.86567 3.01345 6.21663 0.048339 0.005027 -0.033044 20.97521 6.66560 4.22364 0.015838 0.021451 0.008087 18.02825 6.66560 5.00108 -0.015838 0.021451 -0.008087 8.04715 1.44361 5.10529 -0.015838 -0.021451 -0.008087 10.99411 1.44361 4.32785 0.015838 -0.021451 0.008087 20.46228 1.37992 9.20368 0.022348 -0.037190 -0.001524 18.54118 1.37992 0.02104 -0.022348 -0.037190 0.001524 8.56008 6.72929 0.12525 -0.022348 0.037190 0.001524 10.48118 6.72929 9.30789 0.022348 0.037190 -0.001524 21.43032 3.05254 1.33295 0.025375 0.002988 0.042492 17.57314 3.05254 7.89177 -0.025375 0.002988 -0.042492 7.59204 5.05667 7.99598 -0.025375 -0.002988 -0.042492 11.44922 5.05667 1.43716 0.025375 -0.002988 0.042492 22.91160 5.39965 4.87138 -0.077147 -0.001822 0.000754 16.09186 5.39965 4.35333 0.077147 -0.001822 -0.000754 6.11076 2.70956 4.45754 0.077147 0.001822 -0.000754 12.93050 2.70956 4.97559 -0.077147 0.001822 0.000754 3.41132 2.69880 0.10108 -0.016947 -0.014865 0.014011 15.62994 2.69880 9.33205 0.016947 -0.014865 -0.014011 25.61104 5.41041 9.22784 0.016947 0.014865 -0.014011 13.39242 5.41041 -0.00313 -0.016947 0.014865 0.014011 0.93142 -0.00000 2.64889 0.003647 0.000000 -0.002368 18.10984 -0.00000 6.78424 -0.003647 -0.000000 0.002368 9.99371 -0.00000 6.70698 0.010951 0.000000 -0.025714 9.04754 -0.00000 2.72615 -0.010951 -0.000000 0.025714 3.64702 2.75091 6.15828 -0.006651 0.004249 -0.012556 15.39423 2.75091 3.27485 0.006651 0.004249 0.012556 25.37533 5.35830 3.17064 0.006651 -0.004249 0.012556 13.62812 5.35830 6.05408 -0.006651 -0.004249 -0.012556 20.49372 5.87840 1.51438 0.009291 0.007859 -0.020053 18.50974 5.87840 7.71033 -0.009291 0.007859 0.020053 8.52864 2.23081 7.81454 -0.009291 -0.007859 0.020053 10.51262 2.23081 1.61859 0.009291 -0.007859 -0.020053 19.72174 2.18062 6.26576 -0.003542 0.029655 0.000284 19.28172 2.18062 2.95896 0.003542 0.029655 -0.000284 9.30062 5.92859 3.06317 0.003542 -0.029655 -0.000284 9.74064 5.92859 6.36996 -0.003542 -0.029655 0.000284 3.65956 3.02379 3.20898 0.030465 -0.004506 0.014081 15.38170 3.02379 6.22416 -0.030465 -0.004506 -0.014081 25.36280 5.08542 6.11995 -0.030465 0.004506 -0.014081 13.64066 5.08542 3.10477 0.030465 0.004506 0.014081 12.23746 -0.00000 8.03889 -0.016217 -0.000000 0.040550 6.80379 -0.00000 1.39425 0.016217 0.000000 -0.040550 1.84983 -0.00000 2.27807 0.010130 -0.000000 0.014201 17.19143 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0.024863 20.67103 6.31825 2.38003 -0.028392 -0.001339 0.021582 18.33243 6.31825 6.84469 0.028392 -0.001339 -0.021582 8.35133 1.79096 6.94890 0.028392 0.001339 -0.021582 10.68993 1.79096 2.48424 -0.028392 0.001339 0.021582 20.52265 1.75224 5.90197 -0.025360 -0.002735 0.021305 18.48081 1.75224 3.32275 0.025360 -0.002735 -0.021305 8.49971 6.35697 3.42696 0.025360 0.002735 -0.021305 10.54155 6.35697 6.00618 -0.025360 0.002735 0.021305 19.13794 1.45431 6.59047 -0.004862 0.004604 -0.025829 19.86552 1.45431 2.63424 0.004862 0.004604 0.025829 9.88442 6.65490 2.73845 0.004862 -0.004604 0.025829 9.15684 6.65490 6.69468 -0.004862 -0.004604 -0.025829 3.78042 2.04639 3.11417 -0.005491 0.020957 -0.002761 15.26084 2.04639 6.31897 0.005491 0.020957 0.002761 25.24194 6.06282 6.21476 0.005491 -0.020957 0.002761 13.76152 6.06282 3.00996 -0.005491 -0.020957 -0.002761 22.77920 3.21831 2.51500 -0.015983 -0.011559 -0.007992 16.22426 3.21831 6.70971 0.015983 -0.011559 0.007992 6.24316 4.89090 6.81392 0.015983 0.011559 0.007992 12.79810 4.89090 2.61921 -0.015983 0.011559 -0.007992 13.17765 -0.00000 7.72209 -0.001388 0.000000 -0.007958 5.86361 -0.00000 1.71104 0.001388 -0.000000 0.007958 12.24555 -0.00000 9.02199 -0.006666 0.000000 -0.041342 6.79571 -0.00000 0.41115 0.006666 -0.000000 0.041342 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8546677889 eV energy without entropy= -676.8546677889 energy(sigma->0) = -676.85466779 d Force = 0.3227060E-02[ 0.243E-02, 0.402E-02] d Energy = 0.3065365E-02 0.162E-03 d Force = 0.6422091E+00[ 0.645E+00, 0.640E+00] d Ewald = 0.2518222E+00 0.390E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003065 1 .order -0.003151 -0.003958 -0.002343 (g-gl).g = 0.200E-01 g.g = 0.187E-01 gl.gl = 0.176E-01 g(Force) = 0.174E-01 g(Stress)= 0.126E-02 ortho = 0.279E-02 gamma = 1.14074 trial = 0.18093 opt step = 0.44347 (harmonic = 0.44347) maximal distance =0.01186299 next E = -676.856453 (d E = -0.00485) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6875312E-03 (-0.1154970E+00) number of electron 560.0000019 magnetization augmentation part 35.1196460 magnetization free energy = -0.676855372152E+03 energy without entropy= -0.676855372152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1888956E-02 (-0.2419392E-02) number of electron 560.0000019 magnetization augmentation part 35.1153941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 0.9494 free energy = -0.676857261108E+03 energy without entropy= -0.676857261108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1918883E-03 (-0.6784811E-04) number of electron 560.0000019 magnetization augmentation part 35.1147047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 1.0853 1.6752 free energy = -0.676857069220E+03 energy without entropy= -0.676857069220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1338658E-04 (-0.3749920E-04) number of electron 560.0000019 magnetization augmentation part 35.1147047 magnetization free energy = -0.676857055833E+03 energy without entropy= -0.676857055833E+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 -35.6926 2 -35.6926 3 -35.3524 4 -35.3524 5 -35.2247 6 -35.2247 7 -35.2247 8 -35.2247 9 -39.2742 10 -40.2172 11 -39.2432 12 -39.2432 13 -39.1603 14 -39.1603 15 -39.1603 16 -39.1603 17 -95.1299 18 -95.1299 19 -95.1299 20 -95.1299 21 -94.9857 22 -94.9857 23 -94.9857 24 -94.9857 25 -94.0086 26 -94.0086 27 -93.9694 28 -93.9694 29 -93.3593 30 -93.3593 31 -93.3593 32 -93.3593 33 -74.5443 34 -74.5443 35 -74.5443 36 -74.5443 37 -74.5658 38 -74.5658 39 -74.5658 40 -74.5658 41 -74.6598 42 -74.6598 43 -74.6598 44 -74.6598 45 -74.8112 46 -74.8112 47 -74.8112 48 -74.8112 49 -74.7309 50 -74.7309 51 -74.7309 52 -74.7309 53 -74.6087 54 -74.6086 55 -74.6087 56 -74.6086 57 -74.7145 58 -74.7145 59 -74.7145 60 -74.7145 61 -74.2986 62 -74.2986 63 -74.2986 64 -74.2986 65 -75.7191 66 -75.7191 67 -74.9747 68 -74.9747 69 -75.3512 70 -75.3513 71 -75.3512 72 -75.3513 73 -75.0015 74 -75.0015 75 -75.0015 76 -75.0015 77 -75.0385 78 -75.0385 79 -75.0385 80 -75.0385 81 -75.1943 82 -75.1943 83 -75.1943 84 -75.1943 85 -75.0793 86 -75.0793 87 -39.0668 88 -39.0668 89 -39.0631 90 -39.0631 91 -38.0261 92 -38.0261 93 -39.0343 94 -39.0343 95 -38.4034 96 -38.4034 97 -38.4034 98 -38.4034 99 -38.9769 100 -38.9767 101 -38.9769 102 -38.9767 103 -38.3934 104 -38.3934 105 -38.3934 106 -38.3934 107 -38.6247 108 -38.6248 109 -38.6247 110 -38.6248 111 -38.7987 112 -38.7986 113 -38.7987 114 -38.7986 115 -38.5362 116 -38.5363 117 -38.5362 118 -38.5363 119 -38.7088 120 -38.7088 121 -38.7088 122 -38.7088 123 -38.3891 124 -38.3888 125 -38.3891 126 -38.3888 127 -38.5688 128 -38.5688 129 -38.7075 130 -38.7075 E-fermi : -0.2735 XC(G=0): -8.4347 alpha+bet : -7.5550 Fermi energy: -0.2734669154 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4077 2.00000 2 -28.4077 2.00000 3 -28.0816 2.00000 4 -28.0816 2.00000 5 -27.9496 2.00000 6 -27.9495 2.00000 7 -27.9431 2.00000 8 -27.9430 2.00000 9 -23.5246 2.00000 10 -23.5166 2.00000 11 -23.4669 2.00000 12 -23.4644 2.00000 13 -23.3707 2.00000 14 -23.3622 2.00000 15 -23.3135 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15.63173 2.69863 9.33537 0.036885 -0.020289 -0.019715 25.61407 5.40973 9.23220 0.036885 0.020289 -0.019715 13.39524 5.40973 -0.00235 -0.036885 0.020289 0.019715 0.93294 -0.00000 2.65580 0.082096 -0.000000 0.028797 18.11170 -0.00000 6.78039 -0.082096 0.000000 -0.028797 9.99433 -0.00000 6.70969 0.018121 -0.000000 0.011754 9.05031 -0.00000 2.72650 -0.018121 0.000000 -0.011754 3.64729 2.75072 6.15891 0.002883 0.017398 -0.009777 15.39735 2.75072 3.27728 -0.002883 0.017398 0.009777 25.37968 5.35764 3.17411 -0.002883 -0.017398 0.009777 13.62963 5.35764 6.05574 0.002883 -0.017398 -0.009777 20.49658 5.87745 1.51675 -0.012573 0.019785 0.003054 18.51273 5.87745 7.71310 0.012573 0.019785 -0.003054 8.53040 2.23091 7.81627 0.012573 -0.019785 -0.003054 10.51424 2.23091 1.61991 -0.012573 -0.019785 0.003054 19.72438 2.17967 6.26899 -0.031753 0.041660 0.013782 19.28493 2.17967 2.96086 0.031753 0.041660 -0.013782 9.30260 5.92869 3.06403 0.031753 -0.041660 -0.013782 9.74204 5.92869 6.37216 -0.031753 -0.041660 0.013782 3.66117 3.02343 3.20975 -0.005783 0.004605 -0.007864 15.38347 3.02343 6.22644 0.005783 0.004605 0.007864 25.36581 5.08493 6.12327 0.005783 -0.004605 0.007864 13.64350 5.08493 3.10658 -0.005783 -0.004605 -0.007864 12.23960 -0.00000 8.04177 -0.028351 0.000000 -0.004288 6.80504 -0.00000 1.39442 0.028351 -0.000000 0.004288 1.85164 -0.00000 2.28168 -0.048484 -0.000000 0.034513 17.19299 -0.00000 7.15451 0.048484 0.000000 -0.034513 1.13825 -0.00000 3.62958 0.006827 -0.000000 0.024922 17.90638 -0.00000 5.80661 -0.006827 0.000000 -0.024922 10.90542 -0.00000 7.12990 -0.058455 -0.000000 0.007346 8.13921 -0.00000 2.30628 0.058455 0.000000 -0.007346 9.38829 -0.00000 7.47046 0.010053 -0.000000 0.000655 9.65634 -0.00000 1.96573 -0.010053 0.000000 -0.000655 4.24623 2.41505 6.89555 0.008164 -0.012909 0.006963 14.79841 2.41505 2.54064 -0.008164 -0.012909 -0.006963 24.78074 5.69331 2.43747 -0.008164 0.012909 -0.006963 14.22857 5.69331 6.79238 0.008164 0.012909 0.006963 3.06581 1.99749 5.90177 0.014976 0.001390 0.007788 15.97882 1.99749 3.53442 -0.014976 0.001390 -0.007788 25.96116 6.11087 3.43125 -0.014976 -0.001390 -0.007788 13.04815 6.11087 5.79860 0.014976 -0.001390 0.007788 21.39109 5.84406 1.09677 0.003009 -0.004581 0.016028 17.61822 5.84406 8.13308 -0.003009 -0.004581 -0.016028 7.63588 2.26430 8.23625 -0.003009 0.004581 -0.016028 11.40875 2.26430 1.19994 0.003009 0.004581 0.016028 20.67037 6.31903 2.38254 -0.026920 -0.011028 0.008911 18.33894 6.31903 6.84731 0.026920 -0.011028 -0.008911 8.35660 1.78933 6.95048 0.026920 0.011028 -0.008911 10.68803 1.78933 2.48571 -0.026920 0.011028 0.008911 20.52530 1.75224 5.90577 -0.007941 -0.017448 0.013486 18.48402 1.75224 3.32408 0.007941 -0.017448 -0.013486 8.50168 6.35613 3.42725 0.007941 0.017448 -0.013486 10.54296 6.35613 6.00894 -0.007941 0.017448 0.013486 19.13729 1.45321 6.58862 0.006235 0.008811 -0.030574 19.87202 1.45321 2.64123 -0.006235 0.008811 0.030574 9.88968 6.65515 2.74440 -0.006235 -0.008811 0.030574 9.15495 6.65515 6.69179 0.006235 -0.008811 -0.030574 3.78199 2.04599 3.11481 -0.006988 0.023511 -0.002360 15.26264 2.04599 6.32138 0.006988 0.023511 0.002360 25.24498 6.06237 6.21821 0.006988 -0.023511 0.002360 13.76433 6.06237 3.01164 -0.006988 -0.023511 -0.002360 22.78279 3.21856 2.51672 0.017872 -0.021939 0.013151 16.22652 3.21856 6.71313 -0.017872 -0.021939 -0.013151 6.24418 4.88980 6.81630 -0.017872 0.021939 -0.013151 12.80045 4.88980 2.61989 0.017872 0.021939 0.013151 13.17931 -0.00000 7.72413 0.004747 0.000000 -0.008860 5.86533 -0.00000 1.71205 -0.004747 -0.000000 0.008860 12.24802 -0.00000 9.02390 -0.006390 -0.000000 0.001167 6.79661 -0.00000 0.41228 0.006390 0.000000 -0.001167 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8570558331 eV energy without entropy= -676.8570558331 energy(sigma->0) = -676.85705583 d Force = 0.2318079E-02[ 0.111E-02, 0.353E-02] d Energy = 0.2388044E-02-0.700E-04 d Force = 0.9401338E+00[ 0.945E+00, 0.935E+00] d Ewald = 0.3731327E+00 0.567E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4760071E-04 (-0.1279974E-01) number of electron 560.0000021 magnetization augmentation part 35.1166690 magnetization free energy = -0.676857116820E+03 energy without entropy= -0.676857116820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2179908E-03 (-0.2773147E-03) number of electron 560.0000021 magnetization augmentation part 35.1152299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 0.9712 free energy = -0.676857334811E+03 energy without entropy= -0.676857334811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2127085E-04 (-0.7196842E-05) number of electron 560.0000021 magnetization augmentation part 35.1152299 magnetization free energy = -0.676857313540E+03 energy without entropy= -0.676857313540E+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 -35.6923 2 -35.6923 3 -35.3540 4 -35.3540 5 -35.2259 6 -35.2259 7 -35.2259 8 -35.2259 9 -39.2743 10 -40.2183 11 -39.2436 12 -39.2436 13 -39.1595 14 -39.1595 15 -39.1595 16 -39.1595 17 -95.1301 18 -95.1301 19 -95.1301 20 -95.1301 21 -94.9861 22 -94.9862 23 -94.9861 24 -94.9862 25 -94.0104 26 -94.0104 27 -93.9719 28 -93.9719 29 -93.3596 30 -93.3596 31 -93.3596 32 -93.3596 33 -74.5373 34 -74.5373 35 -74.5373 36 -74.5373 37 -74.5622 38 -74.5622 39 -74.5622 40 -74.5622 41 -74.6607 42 -74.6607 43 -74.6607 44 -74.6607 45 -74.8082 46 -74.8082 47 -74.8082 48 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129 -38.7126 130 -38.7126 E-fermi : -0.2733 XC(G=0): -8.4345 alpha+bet : -7.5547 Fermi energy: -0.2732967123 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4073 2.00000 2 -28.4073 2.00000 3 -28.0832 2.00000 4 -28.0831 2.00000 5 -27.9507 2.00000 6 -27.9507 2.00000 7 -27.9442 2.00000 8 -27.9442 2.00000 9 -23.5267 2.00000 10 -23.5187 2.00000 11 -23.4690 2.00000 12 -23.4666 2.00000 13 -23.3687 2.00000 14 -23.3602 2.00000 15 -23.3116 2.00000 16 -23.3052 2.00000 17 -20.4073 2.00000 18 -20.3981 2.00000 19 -20.0177 2.00000 20 -20.0127 2.00000 21 -19.9634 2.00000 22 -19.9508 2.00000 23 -19.9342 2.00000 24 -19.9321 2.00000 25 -19.8388 2.00000 26 -19.8355 2.00000 27 -19.8031 2.00000 28 -19.7894 2.00000 29 -19.7518 2.00000 30 -19.7423 2.00000 31 -19.7401 2.00000 32 -19.7285 2.00000 33 -19.7227 2.00000 34 -19.6851 2.00000 35 -19.6412 2.00000 36 -19.6139 2.00000 37 -19.4451 2.00000 38 -19.4133 2.00000 39 -19.3487 2.00000 40 -19.3377 2.00000 41 -19.3082 2.00000 42 -19.3071 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2.00000 143 -6.3257 2.00000 144 -6.3217 2.00000 145 -6.2092 2.00000 146 -6.1780 2.00000 147 -6.0215 2.00000 148 -5.9783 2.00000 149 -5.5600 2.00000 150 -5.5124 2.00000 151 -5.4540 2.00000 152 -5.4289 2.00000 153 -5.3830 2.00000 154 -5.3782 2.00000 155 -5.1757 2.00000 156 -5.1081 2.00000 157 -5.0891 2.00000 158 -4.8936 2.00000 159 -4.8565 2.00000 160 -4.8373 2.00000 161 -4.7052 2.00000 162 -4.6636 2.00000 163 -4.5471 2.00000 164 -4.5400 2.00000 165 -4.5025 2.00000 166 -4.4221 2.00000 167 -4.3675 2.00000 168 -4.3664 2.00000 169 -3.9332 2.00000 170 -3.8516 2.00000 171 -3.7500 2.00000 172 -3.7480 2.00000 173 -3.7470 2.00000 174 -3.6657 2.00000 175 -3.6325 2.00000 176 -3.6124 2.00000 177 -3.6101 2.00000 178 -3.6044 2.00000 179 -3.5976 2.00000 180 -3.5784 2.00000 181 -3.5672 2.00000 182 -3.5140 2.00000 183 -3.4349 2.00000 184 -3.4193 2.00000 185 -3.3859 2.00000 186 -3.3656 2.00000 187 -3.3483 2.00000 188 -3.3085 2.00000 189 -3.2946 2.00000 190 -3.2437 2.00000 191 -3.1948 2.00000 192 -3.1832 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2.00000 243 -1.4752 2.00000 244 -1.4651 2.00000 245 -1.3789 2.00000 246 -1.3436 2.00000 247 -1.3415 2.00000 248 -1.3220 2.00000 249 -1.3141 2.00000 250 -1.2889 2.00000 251 -1.2688 2.00000 252 -1.2598 2.00000 253 -1.2507 2.00000 254 -1.2370 2.00000 255 -1.2148 2.00000 256 -1.1937 2.00000 257 -1.1472 2.00000 258 -1.1361 2.00000 259 -1.1298 2.00000 260 -1.1162 2.00000 261 -1.1004 2.00000 262 -1.0895 2.00000 263 -1.0846 2.00000 264 -1.0761 2.00000 265 -1.0301 2.00000 266 -1.0022 2.00000 267 -0.9956 2.00000 268 -0.9906 2.00000 269 -0.9644 2.00000 270 -0.9577 2.00000 271 -0.9388 2.00000 272 -0.9387 2.00000 273 -0.9018 2.00000 274 -0.8847 2.00000 275 -0.8258 2.00000 276 -0.8146 2.00000 277 -0.8110 2.00000 278 -0.7797 2.00000 279 -0.6017 2.00000 280 -0.5894 2.00000 281 4.2580 0.00000 282 5.3922 0.00000 283 5.4723 0.00000 284 5.9939 0.00000 285 6.0301 0.00000 286 6.0999 0.00000 287 6.1765 0.00000 288 6.2703 0.00000 289 6.4083 0.00000 290 6.4299 0.00000 291 6.6729 0.00000 292 6.6944 0.00000 293 6.7104 0.00000 294 6.8291 0.00000 295 6.8588 0.00000 296 6.9579 0.00000 297 7.0708 0.00000 298 7.1060 0.00000 299 7.1177 0.00000 300 7.2598 0.00000 301 7.3324 0.00000 302 7.3446 0.00000 303 7.3782 0.00000 304 7.3847 0.00000 305 7.4523 0.00000 306 7.4566 0.00000 307 7.5020 0.00000 308 7.5028 0.00000 309 7.5622 0.00000 310 7.6616 0.00000 311 7.6645 0.00000 312 7.7417 0.00000 313 7.7967 0.00000 314 7.8353 0.00000 315 7.8645 0.00000 316 7.8666 0.00000 317 7.8914 0.00000 318 7.8960 0.00000 319 7.9069 0.00000 320 7.9441 0.00000 321 7.9786 0.00000 322 8.0219 0.00000 323 8.0522 0.00000 324 8.0642 0.00000 325 8.0711 0.00000 326 8.1381 0.00000 327 8.1386 0.00000 328 8.1767 0.00000 329 8.2326 0.00000 330 8.2925 0.00000 331 8.3051 0.00000 332 8.3107 0.00000 333 8.3339 0.00000 334 8.3380 0.00000 335 8.4134 0.00000 336 8.4655 0.00000 337 8.4863 0.00000 338 8.4889 0.00000 339 8.5016 0.00000 340 8.5240 0.00000 341 8.5493 0.00000 342 8.5499 0.00000 343 8.5970 0.00000 344 8.6073 0.00000 345 8.6957 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-0.008960 5.86590 -0.00000 1.71239 -0.006421 -0.000000 0.008960 12.24884 -0.00000 9.02454 -0.006307 -0.000000 0.014950 6.79691 -0.00000 0.41266 0.006307 0.000000 -0.014950 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8573135404 eV energy without entropy= -676.8573135404 energy(sigma->0) = -676.85731354 d Force = 0.2989262E-03[ 0.230E-03, 0.368E-03] d Energy = 0.2577073E-03 0.412E-04 d Force = 0.3148849E+00[ 0.315E+00, 0.314E+00] d Ewald = 0.1261188E+00 0.189E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2444295E-02 (-0.6571734E-01) number of electron 560.0000025 magnetization augmentation part 35.1134578 magnetization free energy = -0.676859779106E+03 energy without entropy= -0.676859779106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1085104E-02 (-0.1321134E-02) number of electron 560.0000025 magnetization augmentation part 35.1172478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 0.9951 free energy = -0.676860864210E+03 energy without entropy= -0.676860864210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8849283E-04 (-0.2494956E-04) number of electron 560.0000025 magnetization augmentation part 35.1172478 magnetization free energy = -0.676860775718E+03 energy without entropy= -0.676860775718E+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 -35.6891 2 -35.6891 3 -35.3518 4 -35.3518 5 -35.2246 6 -35.2246 7 -35.2246 8 -35.2246 9 -39.2723 10 -40.2152 11 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0.017867 -0.002239 15.26165 2.04594 6.32380 0.006441 0.017867 0.002239 25.24326 6.06174 6.22183 0.006441 -0.017867 0.002239 13.76439 6.06174 3.01340 -0.006441 -0.017867 -0.002239 22.78228 3.21857 2.51896 0.022611 -0.023250 0.017264 16.22537 3.21857 6.71627 -0.022611 -0.023250 -0.017264 6.24375 4.88911 6.81823 -0.022611 0.023250 -0.017264 12.80067 4.88911 2.62093 0.022611 0.023250 0.017264 13.17859 -0.00000 7.72596 0.003479 0.000000 -0.008473 5.86584 -0.00000 1.71320 -0.003479 -0.000000 0.008473 12.24816 -0.00000 9.02583 -0.007009 -0.000000 0.027084 6.79627 -0.00000 0.41333 0.007009 0.000000 -0.027084 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8607757176 eV energy without entropy= -676.8607757176 energy(sigma->0) = -676.86077572 d Force = 0.3220548E-02[ 0.291E-02, 0.353E-02] d Energy = 0.3462177E-02-0.242E-03 d Force = 0.5607063E+00[ 0.562E+00, 0.559E+00] d Ewald = 0.1347167E+01-0.786E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003462 1 .order -0.003446 -0.003777 -0.003116 (g-gl).g = 0.128E-01 g.g = 0.140E-01 gl.gl = 0.187E-01 g(Force) = 0.123E-01 g(Stress)= 0.174E-02 ortho = 0.152E-02 gamma = 0.68255 trial = 0.25091 opt step = 1.00364 (harmonic = 1.43363) maximal distance =0.01942723 next E = -676.868103 (d E = -0.01079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2572988E-02 (-0.5915067E+00) number of electron 560.0000031 magnetization augmentation part 35.1121402 magnetization free energy = -0.676858291222E+03 energy without entropy= -0.676858291222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9625487E-02 (-0.1173950E-01) number of electron 560.0000031 magnetization augmentation part 35.1234478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.0011 free energy = -0.676867916709E+03 energy without entropy= -0.676867916709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7858391E-03 (-0.2321044E-03) number of electron 560.0000031 magnetization augmentation part 35.1257144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 1.0660 1.9666 free energy = -0.676867130870E+03 energy without entropy= -0.676867130870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1797089E-04 (-0.1630735E-03) number of electron 560.0000031 magnetization augmentation part 35.1244339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 2.3026 1.0045 1.0045 free energy = -0.676867112899E+03 energy without entropy= -0.676867112899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2156702E-04 (-0.2600966E-04) number of electron 560.0000031 magnetization augmentation part 35.1244339 magnetization free energy = -0.676867134466E+03 energy without entropy= -0.676867134466E+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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aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1107.83443 1107.83443 1107.83443 Ewald -5106.18552 -7922.17154 -7499.61822 -0.00004 0.00005 341.50209 Hartree 5941.73254 4057.81913 4369.02009 0.00015 0.00001 302.23849 E(xc) -2506.33453 -2511.24378 -2509.77474 0.00220 0.00039 0.84151 Local -9033.36384 -4539.83913 -5195.67366 0.01701 -0.00077 -648.36023 n-local -689.24880 -697.59511 -693.71082 0.01423 -0.00380 -2.80267 augment 155.14708 167.79933 162.57205 -0.00244 0.00055 1.42823 Kinetic 10130.53167 10337.52407 10259.36086 0.08109 0.00115 4.84762 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.1130192 0.1274019 0.0099999 0.0000000 0.0000000 -0.3049554 in kB 0.1161749 0.1309593 0.0102791 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0.016203 9.14324 6.65589 6.68128 -0.010694 -0.001656 -0.016203 3.78355 2.04616 3.11636 -0.002998 -0.002928 -0.003360 15.25686 2.04616 6.32864 0.002998 -0.002928 0.003360 25.23506 6.06032 6.22927 0.002998 0.002928 0.003360 13.76175 6.06032 3.01699 -0.002998 0.002928 -0.003360 22.77717 3.21833 2.52397 0.003282 -0.017078 0.007415 16.21964 3.21833 6.72228 -0.003282 -0.017078 -0.007415 6.24144 4.88815 6.82166 -0.003282 0.017078 -0.007415 12.79897 4.88815 2.62335 0.003282 0.017078 0.007415 13.17478 -0.00000 7.72940 -0.004985 0.000000 -0.007161 5.86563 -0.00000 1.71561 0.004985 -0.000000 0.007161 12.24609 -0.00000 9.02968 -0.009430 -0.000000 0.062683 6.79432 -0.00000 0.41533 0.009430 0.000000 -0.062683 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8671344665 eV energy without entropy= -676.8671344665 energy(sigma->0) = -676.86713447 d Force = 0.6164329E-02[ 0.360E-02, 0.873E-02] d Energy = 0.6358749E-02-0.194E-03 d Force = 0.1700372E+01[ 0.171E+01, 0.169E+01] d Ewald = 0.4058857E+01-0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4146216E-01 (-0.2379301E+01) number of electron 560.0000032 magnetization augmentation part 35.1116166 magnetization free energy = -0.676825650740E+03 energy without entropy= -0.676825650740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3949436E-01 (-0.4765658E-01) number of electron 560.0000032 magnetization augmentation part 35.1358479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 0.9883 free energy = -0.676865145103E+03 energy without entropy= -0.676865145103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3196251E-02 (-0.8771211E-03) number of electron 560.0000032 magnetization augmentation part 35.1388224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 1.0640 1.9841 free energy = -0.676861948852E+03 energy without entropy= -0.676861948852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1773391E-03 (-0.6402781E-03) number of electron 560.0000032 magnetization augmentation part 35.1358326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 2.3002 1.0108 1.0108 free energy = -0.676861771513E+03 energy without entropy= -0.676861771513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8437043E-04 (-0.1054201E-03) number of electron 560.0000032 magnetization augmentation part 35.1344731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.4386 0.8400 1.1224 1.1224 free energy = -0.676861855883E+03 energy without entropy= -0.676861855883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) :-0.7783878E-05 (-0.1860135E-04) number of electron 560.0000032 magnetization augmentation part 35.1344731 magnetization free energy = -0.676861863667E+03 energy without entropy= -0.676861863667E+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 -35.6660 2 -35.6660 3 -35.3282 4 -35.3282 5 -35.2230 6 -35.2230 7 -35.2230 8 -35.2230 9 -39.2445 10 -40.1685 11 -39.2503 12 -39.2503 13 -39.1371 14 -39.1371 15 -39.1371 16 -39.1371 17 -95.1013 18 -95.1013 19 -95.1013 20 -95.1013 21 -94.9909 22 -94.9909 23 -94.9909 24 -94.9909 25 -93.9920 26 -93.9920 27 -94.0067 28 -94.0067 29 -93.3550 30 -93.3550 31 -93.3550 32 -93.3550 33 -74.5595 34 -74.5595 35 -74.5595 36 -74.5595 37 -74.5236 38 -74.5236 39 -74.5236 40 -74.5236 41 -74.6628 42 -74.6628 43 -74.6628 44 -74.6628 45 -74.7655 46 -74.7655 47 -74.7655 48 -74.7655 49 -74.7004 50 -74.7004 51 -74.7004 52 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0.590E-13 -.199E-12 0.506E-13 0.111E-14 0.000E+00 -.169E-11 0.241E-10 0.224E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39924 -0.00000 3.93529 -0.016838 -0.000000 0.006294 5.63315 -0.00000 5.52142 0.016838 0.000000 -0.006294 2.89064 -0.00000 8.89306 0.012124 -0.000000 0.014212 16.14175 -0.00000 0.56366 -0.012124 0.000000 -0.014212 23.01258 4.95830 7.94832 -0.007990 0.006510 0.010670 15.96256 4.95830 1.31997 0.007990 0.006510 -0.010670 5.99119 3.14579 1.41418 0.007990 -0.006510 -0.010670 13.04120 3.14579 8.04254 -0.007990 -0.006510 0.010670 9.51620 -0.00000 4.72836 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.53051 4.05205 4.77546 -0.000000 -0.000000 -0.000000 14.50188 4.05205 4.68125 -0.000000 -0.000000 -0.000000 19.72794 4.02477 2.21318 0.041452 0.032733 0.024483 19.24719 4.02477 7.05511 -0.041452 0.032733 -0.024483 9.27582 4.07932 7.14932 -0.041452 -0.032733 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-0.004371 5.86523 -0.00000 1.72044 0.022130 -0.000000 0.004371 12.24197 -0.00000 9.03739 -0.013585 -0.000000 0.133620 6.79042 -0.00000 0.41932 0.013585 0.000000 -0.133620 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8618636673 eV energy without entropy= -676.8618636673 energy(sigma->0) = -676.86186367 d Force =-0.3517541E-02[-0.142E-01, 0.720E-02] d Energy =-0.5270799E-02 0.175E-02 d Force = 0.3482278E+01[ 0.353E+01, 0.343E+01] d Ewald = 0.8197027E+01-0.471E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1318704E-01 (-0.1231081E+01) number of electron 560.0000033 magnetization augmentation part 35.1441648 magnetization free energy = -0.676848668845E+03 energy without entropy= -0.676848668845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2149230E-01 (-0.2591078E-01) number of electron 560.0000033 magnetization augmentation part 35.1298299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 0.9652 free energy = -0.676870161148E+03 energy without entropy= -0.676870161148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1936244E-02 (-0.5285283E-03) number of electron 560.0000033 magnetization augmentation part 35.1237335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0588 1.9016 free energy = -0.676868224904E+03 energy without entropy= -0.676868224904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1543189E-03 (-0.3977643E-03) number of electron 560.0000032 magnetization augmentation part 35.1242873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 2.2596 1.0133 1.0133 free energy = -0.676868070585E+03 energy without entropy= -0.676868070585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1718231E-04 (-0.6234232E-04) number of electron 560.0000032 magnetization augmentation part 35.1242873 magnetization free energy = -0.676868087767E+03 energy without entropy= -0.676868087767E+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 -35.6738 2 -35.6738 3 -35.3377 4 -35.3377 5 -35.2237 6 -35.2237 7 -35.2237 8 -35.2237 9 -39.2536 10 -40.1901 11 -39.2481 12 -39.2482 13 -39.1465 14 -39.1465 15 -39.1465 16 -39.1465 17 -95.1132 18 -95.1132 19 -95.1132 20 -95.1132 21 -94.9870 22 -94.9870 23 -94.9870 24 -94.9870 25 -94.0001 26 -94.0001 27 -93.9929 28 -93.9929 29 -93.3555 30 -93.3555 31 -93.3555 32 -93.3555 33 -74.5484 34 -74.5484 35 -74.5484 36 -74.5484 37 -74.5394 38 -74.5394 39 -74.5394 40 -74.5394 41 -74.6607 42 -74.6607 43 -74.6607 44 -74.6607 45 -74.7826 46 -74.7826 47 -74.7826 48 -74.7826 49 -74.7139 50 -74.7139 51 -74.7139 52 -74.7139 53 -74.6202 54 -74.6201 55 -74.6202 56 -74.6201 57 -74.7137 58 -74.7137 59 -74.7137 60 -74.7137 61 -74.2993 62 -74.2993 63 -74.2993 64 -74.2993 65 -75.6989 66 -75.6989 67 -74.9777 68 -74.9777 69 -75.3597 70 -75.3597 71 -75.3597 72 -75.3597 73 -74.9854 74 -74.9854 75 -74.9854 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----------------------------------------------------------------------------------- 13.40751 -0.00000 3.93299 -0.017217 -0.000000 0.002786 5.63066 -0.00000 5.51528 0.017217 0.000000 -0.002786 2.88697 -0.00000 8.88836 0.014910 -0.000000 0.010511 16.15121 -0.00000 0.55991 -0.014910 0.000000 -0.010511 23.02222 4.95851 7.93862 -0.009940 0.005581 0.008225 15.96855 4.95851 1.31377 0.009940 0.005581 -0.008225 5.99226 3.14730 1.41171 0.009940 -0.005581 -0.008225 13.04592 3.14730 8.03656 -0.009940 -0.005581 0.008225 9.51909 -0.00000 4.72414 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.53094 4.05291 4.77310 -0.000000 -0.000000 0.000000 14.50724 4.05291 4.67517 -0.000000 -0.000000 0.000000 19.73733 4.02776 2.20444 0.024567 0.007512 0.026047 19.25343 4.02776 7.04795 -0.024567 0.007512 -0.026047 9.27714 4.07806 7.14589 -0.024567 -0.007512 -0.026047 9.76104 4.07806 2.30238 0.024567 -0.007512 0.026047 21.41307 5.32855 4.78156 -0.125269 0.032047 -0.158493 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-0.00000 0.41644 0.010602 0.000000 -0.082072 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8680877673 eV energy without entropy= -676.8680877673 energy(sigma->0) = -676.86808777 d Force = 0.4746200E-02[-0.790E-03, 0.103E-01] d Energy = 0.6224100E-02-0.148E-02 d Force =-0.2508369E+01[-0.248E+01,-0.254E+01] d Ewald =-0.5915675E+01 0.341E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1577813E-02 (-0.2343482E-01) number of electron 560.0000034 magnetization augmentation part 35.1238307 magnetization free energy = -0.676869648398E+03 energy without entropy= -0.676869648398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3452963E-03 (-0.4488635E-03) number of electron 560.0000034 magnetization augmentation part 35.1259306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.676869993694E+03 energy without entropy= -0.676869993694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.4173275E-04 (-0.9140956E-05) number of electron 560.0000034 magnetization augmentation part 35.1259306 magnetization free energy = -0.676869951961E+03 energy without entropy= -0.676869951961E+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 -35.6739 2 -35.6739 3 -35.3376 4 -35.3376 5 -35.2228 6 -35.2228 7 -35.2228 8 -35.2228 9 -39.2553 10 -40.1909 11 -39.2462 12 -39.2463 13 -39.1455 14 -39.1455 15 -39.1455 16 -39.1455 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 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0.000000 -0.006828 2.05016 -0.00000 5.68741 0.015895 -0.000000 0.023052 16.98749 -0.00000 3.76182 -0.015895 0.000000 -0.023052 23.52242 6.33598 1.07549 0.016397 -0.014237 0.017138 15.46686 6.33598 8.17868 -0.016397 -0.014237 -0.017138 5.49105 1.76961 8.27621 -0.016397 0.014237 -0.017138 13.54660 1.76961 1.17302 0.016397 0.014237 0.017138 20.45907 3.76895 8.67912 0.046143 -0.064060 0.028309 18.53020 3.76895 0.57505 -0.046143 -0.064060 -0.028309 8.55439 4.33664 0.67258 -0.046143 0.064060 -0.028309 10.48326 4.33664 8.77665 0.046143 0.064060 0.028309 21.00651 4.26551 3.84969 0.008684 -0.032368 -0.014140 17.98276 4.26551 5.40448 -0.008684 -0.032368 0.014140 8.00695 3.84007 5.50201 -0.008684 0.032368 0.014140 11.03070 3.84007 3.94722 0.008684 0.032368 -0.014140 20.84244 5.08975 6.12648 -0.054238 -0.031311 0.151434 18.14684 5.08975 3.12769 0.054238 -0.031311 -0.151434 8.17102 3.01584 3.22522 0.054238 0.031311 -0.151434 10.86663 3.01584 6.22401 -0.054238 0.031311 0.151434 20.96749 6.66574 4.24517 -0.026562 0.030525 -0.001254 18.02178 6.66574 5.00900 0.026562 0.030525 0.001254 8.04597 1.43985 5.10653 0.026562 -0.030525 0.001254 10.99168 1.43985 4.34270 -0.026562 -0.030525 -0.001254 20.46113 1.37326 9.23664 0.048778 0.091310 0.025754 18.52814 1.37326 0.01753 -0.048778 0.091310 -0.025754 8.55233 6.73232 0.11506 -0.048778 -0.091310 -0.025754 10.48532 6.73232 9.33417 0.048778 -0.091310 0.025754 21.42861 3.05833 1.35497 0.022757 0.000667 -0.015868 17.56066 3.05833 7.89920 -0.022757 0.000667 0.015868 7.58485 5.04725 7.99673 -0.022757 -0.000667 0.015868 11.45280 5.04725 1.45250 0.022757 -0.000667 -0.015868 22.89720 5.39929 4.88626 0.179630 -0.024588 0.005777 16.09207 5.39929 4.36791 -0.179630 -0.024588 -0.005777 6.11626 2.70629 4.46544 -0.179630 0.024588 -0.005777 12.92139 2.70629 4.98378 0.179630 0.024588 0.005777 3.41257 2.69660 0.10152 -0.037492 0.017152 0.010147 15.62508 2.69660 9.34770 0.037492 0.017152 -0.010147 25.60089 5.40898 9.25017 0.037492 -0.017152 -0.010147 13.38838 5.40898 0.00399 -0.037492 -0.017152 0.010147 0.94649 -0.00000 2.68987 -0.114164 -0.000000 0.183696 18.09116 -0.00000 6.75936 0.114164 0.000000 -0.183696 9.98693 -0.00000 6.72271 -0.119867 0.000000 -0.019238 9.05072 -0.00000 2.72651 0.119867 -0.000000 0.019238 3.64514 2.75184 6.15984 0.048640 0.020682 0.037188 15.39251 2.75184 3.28939 -0.048640 0.020682 -0.037188 25.36832 5.35374 3.19186 -0.048640 -0.020682 -0.037188 13.62095 5.35374 6.06231 0.048640 -0.020682 0.037188 20.48309 5.87566 1.52971 -0.080967 0.010662 0.013945 18.50618 5.87566 7.72446 0.080967 0.010662 -0.013945 8.53037 2.22992 7.82199 0.080967 -0.010662 -0.013945 10.50728 2.22992 1.62724 -0.080967 -0.010662 0.013945 19.70992 2.17902 6.28510 0.044193 -0.023344 -0.030315 19.27935 2.17902 2.96907 -0.044193 -0.023344 0.030315 9.30354 5.92656 3.06660 -0.044193 0.023344 0.030315 9.73411 5.92656 6.38263 0.044193 0.023344 -0.030315 3.66314 3.02286 3.21170 0.024251 0.033539 0.015570 15.37451 3.02286 6.23753 -0.024251 0.033539 -0.015570 25.35032 5.08273 6.14000 -0.024251 -0.033539 -0.015570 13.63895 5.08273 3.11417 0.024251 -0.033539 0.015570 12.23279 -0.00000 8.05223 -0.008774 0.000000 -0.068630 6.80486 -0.00000 1.39700 0.008774 -0.000000 0.068630 1.85301 -0.00000 2.30018 0.135948 0.000000 -0.040269 17.18464 -0.00000 7.14904 -0.135948 -0.000000 0.040269 1.16681 -0.00000 3.66255 0.003025 0.000000 -0.034912 17.87084 -0.00000 5.78667 -0.003025 -0.000000 0.034912 10.89509 -0.00000 7.14042 0.069643 -0.000000 0.045659 8.14256 -0.00000 2.30881 -0.069643 0.000000 -0.045659 9.38410 -0.00000 7.48684 0.013033 0.000000 -0.028103 9.65355 -0.00000 1.96238 -0.013033 -0.000000 0.028103 4.24407 2.41540 6.89740 -0.007054 0.000891 -0.015807 14.79358 2.41540 2.55183 0.007054 0.000891 0.015807 24.76939 5.69019 2.45430 0.007054 -0.000891 0.015807 14.21988 5.69019 6.79987 -0.007054 -0.000891 -0.015807 3.06630 1.99806 5.90155 -0.006101 -0.022423 0.000589 15.97135 1.99806 3.54768 0.006101 -0.022423 -0.000589 25.94716 6.10752 3.45015 0.006101 0.022423 -0.000589 13.04211 6.10752 5.80402 -0.006101 0.022423 0.000589 21.38158 5.84597 1.12036 0.047614 -0.004787 0.004468 17.60769 5.84597 8.13381 -0.047614 -0.004787 -0.004468 7.63188 2.25961 8.23133 -0.047614 0.004787 -0.004468 11.40577 2.25961 1.21789 0.047614 0.004787 0.004468 20.64093 6.32213 2.39553 -0.006478 -0.014166 0.011907 18.34834 6.32213 6.85864 0.006478 -0.014166 -0.011907 8.37253 1.78345 6.95617 0.006478 0.014166 -0.011907 10.66512 1.78345 2.49305 -0.006478 0.014166 0.011907 20.51268 1.75075 5.92405 -0.043644 0.015927 0.032187 18.47659 1.75075 3.33012 0.043644 0.015927 -0.032187 8.50078 6.35483 3.42765 0.043644 -0.015927 -0.032187 10.53687 6.35483 6.02157 -0.043644 -0.015927 0.032187 19.11290 1.44934 6.57830 -0.016650 0.002551 -0.009632 19.87637 1.44934 2.67587 0.016650 0.002551 0.009632 9.90056 6.65625 2.77340 0.016650 -0.002551 0.009632 9.13709 6.65625 6.67583 -0.016650 -0.002551 -0.009632 3.78416 2.04630 3.11708 -0.000397 -0.013960 -0.003465 15.25349 2.04630 6.33215 0.000397 -0.013960 0.003465 25.22930 6.05928 6.23462 0.000397 0.013960 0.003465 13.75997 6.05928 3.01955 -0.000397 0.013960 -0.003465 22.77368 3.21813 2.52754 -0.008893 -0.012523 0.000845 16.21559 3.21813 6.72663 0.008893 -0.012523 -0.000845 6.23978 4.88746 6.82416 0.008893 0.012523 -0.000845 12.79787 4.88746 2.62507 -0.008893 0.012523 0.000845 13.17206 -0.00000 7.73184 -0.010759 0.000000 -0.006791 5.86559 -0.00000 1.71738 0.010759 -0.000000 0.006791 12.24466 -0.00000 9.03264 -0.011338 -0.000000 0.074563 6.79299 -0.00000 0.41659 0.011338 0.000000 -0.074563 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8699519612 eV energy without entropy= -676.8699519612 energy(sigma->0) = -676.86995196 d Force = 0.1957080E-02[ 0.190E-02, 0.202E-02] d Energy = 0.1864194E-02 0.929E-04 d Force = 0.8696543E+00[ 0.871E+00, 0.869E+00] d Ewald = 0.1236314E+01-0.367E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001864 1 .order -0.001872 -0.001929 -0.001816 (g-gl).g = 0.459E-01 g.g = 0.443E-01 gl.gl = 0.140E-01 g(Force) = 0.438E-01 g(Stress)= 0.567E-03 ortho =-0.629E-04 gamma = 3.27392 trial = 0.04371 opt step = 0.17485 (harmonic = 0.74596) maximal distance =0.01270903 next E = -676.884546 (d E = -0.01646) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1554574E-02 (-0.2093044E+00) number of electron 560.0000040 magnetization augmentation part 35.1202252 magnetization free energy = -0.676871548268E+03 energy without entropy= -0.676871548268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3363786E-02 (-0.4061983E-02) number of electron 560.0000040 magnetization augmentation part 35.1256654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.676874912055E+03 energy without entropy= -0.676874912055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2647759E-03 (-0.7362856E-04) number of electron 560.0000040 magnetization augmentation part 35.1264194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 1.0253 1.8789 free energy = -0.676874647279E+03 energy without entropy= -0.676874647279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7708724E-05 (-0.6612198E-04) number of electron 560.0000040 magnetization augmentation part 35.1264194 magnetization free energy = -0.676874639570E+03 energy without entropy= -0.676874639570E+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 -35.6708 2 -35.6708 3 -35.3350 4 -35.3350 5 -35.2198 6 -35.2198 7 -35.2198 8 -35.2198 9 -39.2585 10 -40.1947 11 -39.2390 12 -39.2391 13 -39.1419 14 -39.1419 15 -39.1419 16 -39.1419 17 -95.1140 18 -95.1140 19 -95.1140 20 -95.1140 21 -94.9879 22 -94.9879 23 -94.9879 24 -94.9879 25 -93.9989 26 -93.9989 27 -93.9977 28 -93.9977 29 -93.3561 30 -93.3561 31 -93.3561 32 -93.3561 33 -74.5566 34 -74.5566 35 -74.5566 36 -74.5566 37 -74.5473 38 -74.5473 39 -74.5473 40 -74.5473 41 -74.6542 42 -74.6542 43 -74.6542 44 -74.6542 45 -74.7898 46 -74.7897 47 -74.7898 48 -74.7897 49 -74.7197 50 -74.7197 51 -74.7197 52 -74.7197 53 -74.6165 54 -74.6165 55 -74.6165 56 -74.6165 57 -74.7050 58 -74.7050 59 -74.7050 60 -74.7050 61 -74.2908 62 -74.2908 63 -74.2908 64 -74.2908 65 -75.6995 66 -75.6995 67 -74.9806 68 -74.9806 69 -75.3564 70 -75.3564 71 -75.3564 72 -75.3564 73 -74.9814 74 -74.9814 75 -74.9814 76 -74.9814 77 -75.0419 78 -75.0419 79 -75.0419 80 -75.0419 81 -75.1862 82 -75.1862 83 -75.1862 84 -75.1862 85 -75.0615 86 -75.0615 87 -39.1076 88 -39.1076 89 -39.0080 90 -39.0080 91 -38.0654 92 -38.0654 93 -39.0378 94 -39.0378 95 -38.4016 96 -38.4016 97 -38.4016 98 -38.4016 99 -38.9887 100 -38.9885 101 -38.9887 102 -38.9885 103 -38.3761 104 -38.3762 105 -38.3761 106 -38.3762 107 -38.6203 108 -38.6204 109 -38.6203 110 -38.6204 111 -38.7997 112 -38.7997 113 -38.7997 114 -38.7997 115 -38.5194 116 -38.5194 117 -38.5194 118 -38.5194 119 -38.7144 120 -38.7144 121 -38.7144 122 -38.7144 123 -38.3839 124 -38.3835 125 -38.3839 126 -38.3835 127 -38.5459 128 -38.5459 129 -38.7095 130 -38.7095 E-fermi : -0.2632 XC(G=0): -8.4376 alpha+bet : -7.5620 Fermi energy: -0.2632126288 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3865 2.00000 2 -28.3865 2.00000 3 -28.0648 2.00000 4 -28.0648 2.00000 5 -27.9446 2.00000 6 -27.9446 2.00000 7 -27.9382 2.00000 8 -27.9382 2.00000 9 -23.5396 2.00000 10 -23.5315 2.00000 11 -23.4820 2.00000 12 -23.4795 2.00000 13 -23.3542 2.00000 14 -23.3456 2.00000 15 -23.2974 2.00000 16 -23.2909 2.00000 17 -20.4093 2.00000 18 -20.3997 2.00000 19 -20.0223 2.00000 20 -20.0173 2.00000 21 -19.9699 2.00000 22 -19.9566 2.00000 23 -19.9385 2.00000 24 -19.9363 2.00000 25 -19.8429 2.00000 26 -19.8395 2.00000 27 -19.8054 2.00000 28 -19.7932 2.00000 29 -19.7419 2.00000 30 -19.7363 2.00000 31 -19.7288 2.00000 32 -19.7144 2.00000 33 -19.7136 2.00000 34 -19.6857 2.00000 35 -19.6428 2.00000 36 -19.6156 2.00000 37 -19.4440 2.00000 38 -19.4175 2.00000 39 -19.3543 2.00000 40 -19.3452 2.00000 41 -19.3104 2.00000 42 -19.3054 2.00000 43 -19.3023 2.00000 44 -19.2997 2.00000 45 -19.2959 2.00000 46 -19.2810 2.00000 47 -19.2746 2.00000 48 -19.2136 2.00000 49 -19.2108 2.00000 50 -19.1972 2.00000 51 -19.1956 2.00000 52 -19.1873 2.00000 53 -19.1593 2.00000 54 -19.1390 2.00000 55 -19.1182 2.00000 56 -19.1062 2.00000 57 -19.0945 2.00000 58 -19.0929 2.00000 59 -19.0551 2.00000 60 -19.0267 2.00000 61 -18.9968 2.00000 62 -18.9725 2.00000 63 -13.6444 2.00000 64 -13.6421 2.00000 65 -13.5335 2.00000 66 -13.5329 2.00000 67 -13.0910 2.00000 68 -13.0873 2.00000 69 -12.9483 2.00000 70 -12.9448 2.00000 71 -11.9130 2.00000 72 -11.9125 2.00000 73 -11.8726 2.00000 74 -11.8711 2.00000 75 -11.8535 2.00000 76 -11.8531 2.00000 77 -11.6153 2.00000 78 -11.6147 2.00000 79 -11.5567 2.00000 80 -11.5519 2.00000 81 -11.5474 2.00000 82 -11.5471 2.00000 83 -11.5138 2.00000 84 -11.5080 2.00000 85 -11.4785 2.00000 86 -11.4739 2.00000 87 -11.4487 2.00000 88 -11.4474 2.00000 89 -11.4293 2.00000 90 -11.4280 2.00000 91 -11.4270 2.00000 92 -11.4231 2.00000 93 -11.4043 2.00000 94 -11.4030 2.00000 95 -9.6439 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2.00000 146 -6.1700 2.00000 147 -6.0120 2.00000 148 -5.9690 2.00000 149 -5.5638 2.00000 150 -5.5149 2.00000 151 -5.4580 2.00000 152 -5.4280 2.00000 153 -5.3824 2.00000 154 -5.3803 2.00000 155 -5.1788 2.00000 156 -5.1116 2.00000 157 -5.1056 2.00000 158 -4.8940 2.00000 159 -4.8744 2.00000 160 -4.8681 2.00000 161 -4.7015 2.00000 162 -4.6704 2.00000 163 -4.5247 2.00000 164 -4.5243 2.00000 165 -4.4959 2.00000 166 -4.4134 2.00000 167 -4.3551 2.00000 168 -4.3444 2.00000 169 -3.9280 2.00000 170 -3.8443 2.00000 171 -3.7416 2.00000 172 -3.7402 2.00000 173 -3.7397 2.00000 174 -3.6569 2.00000 175 -3.6235 2.00000 176 -3.6083 2.00000 177 -3.6063 2.00000 178 -3.5996 2.00000 179 -3.5947 2.00000 180 -3.5786 2.00000 181 -3.5667 2.00000 182 -3.5030 2.00000 183 -3.4326 2.00000 184 -3.4160 2.00000 185 -3.3853 2.00000 186 -3.3643 2.00000 187 -3.3445 2.00000 188 -3.3037 2.00000 189 -3.2935 2.00000 190 -3.2394 2.00000 191 -3.1946 2.00000 192 -3.1755 2.00000 193 -3.1622 2.00000 194 -3.1327 2.00000 195 -3.1166 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-0.000000 0.008633 12.24380 -0.00000 9.03505 -0.013833 -0.000000 0.050962 6.79227 -0.00000 0.41704 0.013833 0.000000 -0.050962 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8746395702 eV energy without entropy= -676.8746395702 energy(sigma->0) = -676.87463957 d Force = 0.4591480E-02[ 0.349E-02, 0.569E-02] d Energy = 0.4687609E-02-0.961E-04 d Force = 0.2621713E+01[ 0.263E+01, 0.261E+01] d Ewald = 0.3722049E+01-0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7542845E-02 (-0.8439897E+00) number of electron 560.0000043 magnetization augmentation part 35.1133898 magnetization free energy = -0.676867104433E+03 energy without entropy= -0.676867104433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1394481E-01 (-0.1663660E-01) number of electron 560.0000043 magnetization augmentation part 35.1249138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 0.9325 free energy = -0.676881049246E+03 energy without entropy= -0.676881049246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1055534E-02 (-0.2817756E-03) number of electron 560.0000043 magnetization augmentation part 35.1258067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 1.0231 1.8799 free energy = -0.676879993712E+03 energy without entropy= -0.676879993712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4342754E-04 (-0.2659129E-03) number of electron 560.0000043 magnetization augmentation part 35.1245147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 2.2030 0.9606 0.9606 free energy = -0.676879950284E+03 energy without entropy= -0.676879950284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2735849E-04 (-0.4275416E-04) number of electron 560.0000043 magnetization augmentation part 35.1245147 magnetization free energy = -0.676879977643E+03 energy without entropy= -0.676879977643E+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 -35.6627 2 -35.6627 3 -35.3283 4 -35.3283 5 -35.2125 6 -35.2125 7 -35.2125 8 -35.2125 9 -39.2643 10 -40.2011 11 -39.2246 12 -39.2246 13 -39.1356 14 -39.1356 15 -39.1356 16 -39.1356 17 -95.1146 18 -95.1146 19 -95.1146 20 -95.1146 21 -94.9869 22 -94.9869 23 -94.9869 24 -94.9869 25 -93.9957 26 -93.9957 27 -94.0057 28 -94.0057 29 -93.3545 30 -93.3545 31 -93.3545 32 -93.3545 33 -74.5650 34 -74.5650 35 -74.5650 36 -74.5650 37 -74.5622 38 -74.5622 39 -74.5622 40 -74.5622 41 -74.6436 42 -74.6436 43 -74.6436 44 -74.6436 45 -74.8069 46 -74.8068 47 -74.8069 48 -74.8068 49 -74.7253 50 -74.7254 51 -74.7253 52 -74.7254 53 -74.6161 54 -74.6160 55 -74.6161 56 -74.6160 57 -74.6833 58 -74.6832 59 -74.6833 60 -74.6832 61 -74.2757 62 -74.2757 63 -74.2757 64 -74.2757 65 -75.6886 66 -75.6886 67 -74.9843 68 -74.9843 69 -75.3529 70 -75.3530 71 -75.3529 72 -75.3530 73 -74.9751 74 -74.9751 75 -74.9751 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-0.022 -0.000 0.014 0.018 0.000 -0.000 0.001 0.003 -0.000 0.001 -0.002 0.000 -0.009 0.022 -0.000 0.008 -0.016 -0.000 -0.000 -0.001 -0.000 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1108.72908 1108.72908 1108.72908 Ewald -5113.82456 -7906.66323 -7522.23013 -0.00004 0.00005 351.17359 Hartree 5939.12340 4060.37029 4357.60626 0.00016 0.00008 302.56691 E(xc) -2506.45950 -2511.33902 -2509.94903 0.00218 0.00038 0.88864 Local -9024.78335 -4556.31349 -5164.12152 0.01677 -0.00082 -655.77821 n-local -689.38801 -696.95475 -693.73664 0.01379 -0.00376 -2.56556 augment 155.19146 167.63321 162.62124 -0.00186 0.00116 1.27549 Kinetic 10133.00916 10335.14975 10261.10180 0.08147 0.00136 2.28342 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.5976849 0.6118390 0.0210603 0.0000000 0.0000000 -0.1557294 in kB 1.6436222 0.6294309 0.0216658 0.0000000 0.0000000 -0.1602070 external PRESSURE = 0.7649063 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1557.40 direct lattice vectors reciprocal lattice vectors 19.942912014 0.000000000 -0.187684041 0.050187689 -0.061701871 0.004734922 9.971456007 8.103482030 -0.093842016 -0.000000000 0.123403741 0.000000000 -0.909998809 -0.000000000 9.645510847 0.000976561 -0.000000000 0.103767305 length of vectors 19.943795148 12.849325361 9.688342342 0.079676499 0.123403741 0.103771900 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8799776428 eV energy without entropy= -676.8799776428 energy(sigma->0) = -676.87997764 d Force = 0.5115815E-02[ 0.324E-02, 0.699E-02] d Energy = 0.5338073E-02-0.222E-03 d Force = 0.5300468E+01[ 0.534E+01, 0.526E+01] d Ewald = 0.7503000E+01-0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5702884E-01 (-0.3370009E+01) number of electron 560.0000033 magnetization augmentation part 35.0985308 magnetization free energy = -0.676822921440E+03 energy without entropy= -0.676822921440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5526961E-01 (-0.6577103E-01) number of electron 560.0000033 magnetization augmentation part 35.1236777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 0.9274 free energy = -0.676878191046E+03 energy without entropy= -0.676878191046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4143186E-02 (-0.1084377E-02) number of electron 560.0000033 magnetization augmentation part 35.1235582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 1.0257 1.9049 free energy = -0.676874047860E+03 energy without entropy= -0.676874047860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2930808E-03 (-0.1003402E-02) number of electron 560.0000033 magnetization augmentation part 35.1199316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.2158 0.9638 0.9638 free energy = -0.676873754779E+03 energy without entropy= -0.676873754779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1239016E-03 (-0.1682186E-03) number of electron 560.0000033 magnetization augmentation part 35.1189176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.3841 1.0926 1.0926 0.8135 free energy = -0.676873878681E+03 energy without entropy= -0.676873878681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) 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0.000000 -0.020013 5.86696 -0.00000 1.72630 0.023848 -0.000000 0.020013 12.23864 -0.00000 9.04953 -0.030417 0.000000 -0.089775 6.78796 -0.00000 0.41976 0.030417 -0.000000 0.089775 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8738935986 eV energy without entropy= -676.8738935986 energy(sigma->0) = -676.87389360 d Force =-0.4923427E-02[-0.163E-01, 0.649E-02] d Energy =-0.6084044E-02 0.116E-02 d Force = 0.1082964E+02[ 0.110E+02, 0.107E+02] d Ewald = 0.1524283E+02-0.441E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2555218E-01 (-0.2008530E+01) number of electron 560.0000040 magnetization augmentation part 35.1410853 magnetization free energy = -0.676848326501E+03 energy without entropy= -0.676848326501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.3555821E-01 (-0.4203227E-01) number of electron 560.0000040 magnetization augmentation part 35.1269867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 0.9008 free energy = -0.676883884712E+03 energy without entropy= -0.676883884712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3031373E-02 (-0.7644378E-03) number of electron 560.0000040 magnetization augmentation part 35.1212147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 1.0201 1.7859 free energy = -0.676880853339E+03 energy without entropy= -0.676880853339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2953101E-03 (-0.7507061E-03) number of electron 560.0000040 magnetization augmentation part 35.1209337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.1375 0.9540 0.9540 free energy = -0.676880558029E+03 energy without entropy= -0.676880558029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2895887E-04 (-0.1126356E-03) number of electron 560.0000040 magnetization augmentation part 35.1224624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.3647 1.0786 1.0786 0.8048 free energy = -0.676880586988E+03 energy without entropy= -0.676880586988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1485762E-04 (-0.2788413E-04) number of electron 560.0000040 magnetization augmentation part 35.1224624 magnetization free energy = -0.676880601845E+03 energy without entropy= -0.676880601845E+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 -35.6554 2 -35.6554 3 -35.3229 4 -35.3229 5 -35.2053 6 -35.2053 7 -35.2053 8 -35.2053 9 -39.2681 10 -40.2069 11 -39.2152 12 -39.2152 13 -39.1346 14 -39.1346 15 -39.1346 16 -39.1346 17 -95.1136 18 -95.1136 19 -95.1136 20 -95.1136 21 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3.02611 0.007886 0.009394 0.002004 22.76627 3.21725 2.53656 -0.027994 0.000511 -0.015084 16.20552 3.21725 6.73839 0.027994 0.000511 0.015084 6.23537 4.88560 6.83112 0.027994 -0.000511 0.015084 12.79612 4.88560 2.62929 -0.027994 -0.000511 -0.015084 13.16514 -0.00000 7.73806 -0.017726 0.000000 -0.014428 5.86635 -0.00000 1.72235 0.017726 -0.000000 0.014428 12.24130 -0.00000 9.04205 -0.021699 0.000000 -0.016717 6.79019 -0.00000 0.41836 0.021699 -0.000000 0.016717 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8806018454 eV energy without entropy= -676.8806018454 energy(sigma->0) = -676.88060185 d Force = 0.5483579E-02[-0.169E-02, 0.127E-01] d Energy = 0.6708247E-02-0.122E-02 d Force =-0.8404451E+01[-0.831E+01,-0.849E+01] d Ewald =-0.1182959E+02 0.343E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2453713E-02 (-0.7249367E-01) number of electron 560.0000039 magnetization augmentation part 35.1210743 magnetization free energy = -0.676883040701E+03 energy without entropy= -0.676883040701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1267656E-02 (-0.1493961E-02) number of electron 560.0000039 magnetization augmentation part 35.1212814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 0.9721 free energy = -0.676884308357E+03 energy without entropy= -0.676884308357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1326303E-03 (-0.3371828E-04) number of electron 560.0000039 magnetization augmentation part 35.1210529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 1.0349 1.9794 free energy = -0.676884175726E+03 energy without entropy= -0.676884175726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.7926144E-05 (-0.2676613E-04) number of electron 560.0000039 magnetization augmentation part 35.1210529 magnetization free energy = -0.676884167800E+03 energy without entropy= -0.676884167800E+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 -35.6558 2 -35.6558 3 -35.3249 4 -35.3249 5 -35.2075 6 -35.2075 7 -35.2075 8 -35.2075 9 -39.2638 10 -40.2091 11 -39.2144 12 -39.2144 13 -39.1319 14 -39.1319 15 -39.1319 16 -39.1319 17 -95.1187 18 -95.1187 19 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0.205E-10 -.262E+01 0.213E-03 0.298E-08 0.146E-04 0.104E+02 0.460E-05 -.797E+02 -.105E+02 -.331E-06 0.877E+02 0.734E-01 0.616E-10 -.809E+01 0.603E-03 0.192E-07 -.111E-02 -.104E+02 -.460E-05 0.797E+02 0.105E+02 0.331E-06 -.877E+02 -.734E-01 -.616E-10 0.809E+01 -.603E-03 -.192E-07 0.111E-02 ----------------------------------------------------------------------------------------------- 0.120E-09 -.530E-10 -.875E-10 0.131E-12 -.138E-12 -.711E-13 -.240E-13 0.533E-14 -.124E-13 -.139E-10 -.468E-11 0.143E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39507 -0.00000 3.93582 -0.004873 -0.000000 0.007756 5.63712 -0.00000 5.52609 0.004873 0.000000 -0.007756 2.89440 -0.00000 8.89727 0.017318 -0.000000 0.015437 16.13779 -0.00000 0.56464 -0.017318 0.000000 -0.015437 23.01003 4.95843 7.95448 -0.007341 0.004099 0.007653 15.96251 4.95843 1.32330 0.007341 0.004099 -0.007653 5.99234 3.14429 1.41536 0.007341 -0.004099 -0.007653 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15.24522 2.04647 6.34283 -0.008638 -0.002164 -0.004546 25.21539 6.05625 6.25077 -0.008638 0.002164 -0.004546 13.75715 6.05625 3.02702 0.008638 0.002164 0.004546 22.76694 3.21723 2.53767 -0.013332 -0.001039 -0.005498 16.20560 3.21723 6.74011 0.013332 -0.001039 0.005498 6.23543 4.88549 6.83217 0.013332 0.001039 0.005498 12.79677 4.88549 2.62973 -0.013332 0.001039 -0.005498 13.16510 -0.00000 7.73875 -0.022491 0.000000 -0.012866 5.86710 -0.00000 1.72316 0.022491 -0.000000 0.012866 12.24168 -0.00000 9.04320 -0.022295 0.000000 -0.013264 6.79051 -0.00000 0.41871 0.022295 -0.000000 0.013264 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8841678001 eV energy without entropy= -676.8841678001 energy(sigma->0) = -676.88416780 d Force = 0.3510551E-02[ 0.276E-02, 0.427E-02] d Energy = 0.3565955E-02-0.554E-04 d Force = 0.2143046E+01[ 0.214E+01, 0.214E+01] d Ewald = 0.2136352E+01 0.669E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003566 1 .order -0.003483 -0.004247 -0.002719 (g-gl).g = 0.231E-01 g.g = 0.282E-01 gl.gl = 0.443E-01 g(Force) = 0.270E-01 g(Stress)= 0.112E-02 ortho = 0.176E-02 gamma = 0.52160 trial = 0.14604 opt step = 0.40582 (harmonic = 0.40582) maximal distance =0.01546597 next E = -676.886503 (d E = -0.00590) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3456070E-03 (-0.2308432E+00) number of electron 560.0000038 magnetization augmentation part 35.1180756 magnetization free energy = -0.676883830119E+03 energy without entropy= -0.676883830119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4196820E-02 (-0.4851017E-02) number of electron 560.0000038 magnetization augmentation part 35.1183423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 0.9940 free energy = -0.676888026939E+03 energy without entropy= -0.676888026939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3614496E-03 (-0.1085033E-03) number of electron 560.0000038 magnetization augmentation part 35.1177103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 1.0302 1.9939 free energy = -0.676887665489E+03 energy without entropy= -0.676887665489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1108148E-04 (-0.7944237E-04) number of electron 560.0000038 magnetization augmentation part 35.1177103 magnetization free energy = -0.676887676571E+03 energy without entropy= -0.676887676571E+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 -35.6546 2 -35.6546 3 -35.3273 4 -35.3273 5 -35.2098 6 -35.2098 7 -35.2098 8 -35.2098 9 -39.2568 10 -40.2140 11 -39.2117 12 -39.2117 13 -39.1276 14 -39.1276 15 -39.1276 16 -39.1276 17 -95.1257 18 -95.1257 19 -95.1257 20 -95.1257 21 -94.9779 22 -94.9779 23 -94.9779 24 -94.9779 25 -94.0011 26 -94.0011 27 -94.0153 28 -94.0153 29 -93.3524 30 -93.3524 31 -93.3524 32 -93.3524 33 -74.5499 34 -74.5499 35 -74.5499 36 -74.5499 37 -74.5624 38 -74.5625 39 -74.5624 40 -74.5625 41 -74.6508 42 -74.6508 43 -74.6508 44 -74.6508 45 -74.8152 46 -74.8152 47 -74.8152 48 -74.8152 49 -74.7290 50 -74.7290 51 -74.7290 52 -74.7290 53 -74.6086 54 -74.6086 55 -74.6086 56 -74.6086 57 -74.6826 58 -74.6825 59 -74.6826 60 -74.6825 61 -74.2782 62 -74.2782 63 -74.2782 64 -74.2782 65 -75.6749 66 -75.6749 67 -74.9820 68 -74.9820 69 -75.3533 70 -75.3533 71 -75.3533 72 -75.3533 73 -74.9657 74 -74.9658 75 -74.9657 76 -74.9658 77 -75.0444 78 -75.0444 79 -75.0444 80 -75.0444 81 -75.1705 82 -75.1705 83 -75.1705 84 -75.1705 85 -75.0631 86 -75.0631 87 -39.0410 88 -39.0410 89 -38.9770 90 -38.9770 91 -38.0293 92 -38.0293 93 -39.0421 94 -39.0421 95 -38.4155 96 -38.4155 97 -38.4155 98 -38.4155 99 -38.9785 100 -38.9783 101 -38.9785 102 -38.9783 103 -38.3356 104 -38.3357 105 -38.3356 106 -38.3357 107 -38.6173 108 -38.6173 109 -38.6173 110 -38.6173 111 -38.8324 112 -38.8323 113 -38.8324 114 -38.8323 115 -38.4976 116 -38.4974 117 -38.4976 118 -38.4974 119 -38.6980 120 -38.6981 121 -38.6980 122 -38.6981 123 -38.3513 124 -38.3509 125 -38.3513 126 -38.3509 127 -38.5383 128 -38.5383 129 -38.6950 130 -38.6950 E-fermi : -0.2534 XC(G=0): -8.4394 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-.355E-14 0.950E-11 -.712E-11 -.922E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39415 -0.00000 3.93638 -0.002585 -0.000000 0.007781 5.63929 -0.00000 5.52819 0.002585 0.000000 -0.007781 2.89653 -0.00000 8.89920 0.015405 -0.000000 0.014077 16.13692 -0.00000 0.56537 -0.015405 0.000000 -0.014077 23.01043 4.95873 7.95769 -0.007738 0.002473 0.008831 15.96346 4.95873 1.32515 0.007738 0.002473 -0.008831 5.99324 3.14376 1.41601 0.007738 -0.002473 -0.008831 13.04021 3.14376 8.04855 -0.007738 -0.002473 0.008831 9.51672 -0.00000 4.73228 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.53161 4.05124 4.77772 0.000000 0.000000 0.000000 14.50183 4.05124 4.68685 0.000000 0.000000 0.000000 19.72735 4.02217 2.22241 0.033412 0.024341 -0.028718 19.24654 4.02217 7.06043 -0.033412 0.024341 0.028718 9.27632 4.08032 7.15129 -0.033412 -0.024341 0.028718 9.75713 4.08032 2.31328 0.033412 -0.024341 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0.010261 12.24235 -0.00000 9.04524 -0.023461 0.000000 -0.006673 6.79109 -0.00000 0.41933 0.023461 -0.000000 0.006673 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8876765708 eV energy without entropy= -676.8876765708 energy(sigma->0) = -676.88767657 d Force = 0.2890072E-02[ 0.879E-03, 0.490E-02] d Energy = 0.3508771E-02-0.619E-03 d Force = 0.3813114E+01[ 0.381E+01, 0.381E+01] d Ewald = 0.3800935E+01 0.122E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.2755222E-02 (-0.1964220E-01) number of electron 560.0000035 magnetization augmentation part 35.1226516 magnetization free energy = -0.676890420711E+03 energy without entropy= -0.676890420711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2888112E-03 (-0.4974826E-03) number of electron 560.0000035 magnetization augmentation part 35.1190244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 1.0269 free energy = -0.676890709523E+03 energy without entropy= -0.676890709523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4202861E-04 (-0.1815040E-04) number of electron 560.0000035 magnetization augmentation part 35.1190244 magnetization free energy = -0.676890667494E+03 energy without entropy= -0.676890667494E+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 -35.6559 2 -35.6559 3 -35.3286 4 -35.3286 5 -35.2119 6 -35.2120 7 -35.2119 8 -35.2120 9 -39.2562 10 -40.2130 11 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-0.00000 6.88103 0.004298 0.000000 -0.005590 2.06080 -0.00000 5.70789 0.018172 -0.000000 0.035962 16.97479 -0.00000 3.75638 -0.018172 0.000000 -0.035962 23.51253 6.33257 1.09558 0.009724 -0.013393 0.014347 15.46572 6.33257 8.18703 -0.009724 -0.013393 -0.014347 5.49439 1.77014 8.27786 -0.009724 0.013393 -0.014347 13.54120 1.77014 1.18641 0.009724 0.013393 0.014347 20.45348 3.75886 8.69597 0.010268 -0.043588 0.014767 18.52477 3.75886 0.58664 -0.010268 -0.043588 -0.014767 8.55344 4.34384 0.67747 -0.010268 0.043588 -0.014767 10.48215 4.34384 8.78681 0.010268 0.043588 0.014767 20.99675 4.26500 3.86289 0.012151 0.044557 0.038671 17.98150 4.26500 5.41971 -0.012151 0.044557 -0.038671 8.01017 3.83771 5.51055 -0.012151 -0.044557 -0.038671 11.02542 3.83771 3.95373 0.012151 -0.044557 0.038671 20.83785 5.08219 6.14596 -0.015763 0.017830 -0.013840 18.14040 5.08219 3.13665 0.015763 0.017830 0.013840 8.16907 3.02051 3.22748 0.015763 -0.017830 0.013840 10.86652 3.02051 6.23679 -0.015763 -0.017830 -0.013840 20.95897 6.66957 4.26699 -0.017087 -0.075627 0.013245 18.01928 6.66957 5.01562 0.017087 -0.075627 -0.013245 8.04795 1.43313 5.10646 0.017087 0.075627 -0.013245 10.98764 1.43313 4.35782 -0.017087 0.075627 0.013245 20.46430 1.36913 9.27299 -0.034988 0.003985 0.004306 18.51395 1.36913 0.00962 0.034988 0.003985 -0.004306 8.54262 6.73357 0.10045 0.034988 -0.003985 -0.004306 10.49297 6.73357 9.36383 -0.034988 -0.003985 0.004306 21.43185 3.06563 1.37667 -0.026853 0.006991 -0.029183 17.54640 3.06563 7.90594 0.026853 0.006991 0.029183 7.57507 5.03707 7.99677 0.026853 -0.006991 0.029183 11.46052 5.03707 1.46750 -0.026853 -0.006991 -0.029183 22.89080 5.39809 4.89967 0.018494 -0.011745 -0.018852 16.08746 5.39809 4.38294 -0.018494 -0.011745 0.018852 6.11613 2.70462 4.47378 -0.018494 0.011745 0.018852 12.91946 2.70462 4.99050 0.018494 0.011745 -0.018852 3.41219 2.69567 0.10236 0.057554 0.029066 -0.002457 15.62340 2.69567 9.36192 -0.057554 0.029066 0.002457 25.59473 5.40703 9.27109 -0.057554 -0.029066 0.002457 13.38352 5.40703 0.01152 0.057554 -0.029066 -0.002457 0.96241 -0.00000 2.74572 0.039653 -0.000000 0.023905 18.07318 -0.00000 6.71856 -0.039653 0.000000 -0.023905 9.97562 -0.00000 6.73768 0.026910 -0.000000 0.037386 9.05997 -0.00000 2.72659 -0.026910 0.000000 -0.037386 3.64481 2.75398 6.16192 0.001070 -0.003430 0.009729 15.39078 2.75398 3.30235 -0.001070 -0.003430 -0.009729 25.36211 5.34872 3.21152 -0.001070 0.003430 -0.009729 13.61614 5.34872 6.07109 0.001070 0.003430 0.009729 20.47040 5.87450 1.54514 -0.008985 0.005963 -0.006885 18.50785 5.87450 7.73747 0.008985 0.005963 0.006885 8.53652 2.22820 7.82830 0.008985 -0.005963 0.006885 10.49907 2.22820 1.63597 -0.008985 -0.005963 -0.006885 19.69884 2.17608 6.30349 -0.005896 -0.019471 -0.013494 19.27942 2.17608 2.97912 0.005896 -0.019471 0.013494 9.30809 5.92663 3.06995 0.005896 0.019471 0.013494 9.72750 5.92663 6.39433 -0.005896 0.019471 -0.013494 3.66877 3.02385 3.21441 -0.010223 -0.005733 -0.012507 15.36682 3.02385 6.24986 0.010223 -0.005733 0.012507 25.33815 5.07886 6.15903 0.010223 0.005733 0.012507 13.64010 5.07886 3.12358 -0.010223 0.005733 -0.012507 12.22707 -0.00000 8.06297 0.000241 -0.000000 0.003659 6.80852 -0.00000 1.40131 -0.000241 0.000000 -0.003659 1.86030 -0.00000 2.32666 -0.032274 -0.000000 0.052265 17.17529 -0.00000 7.13761 0.032274 0.000000 -0.052265 1.20976 -0.00000 3.71143 0.012674 -0.000000 0.023083 17.82583 -0.00000 5.75284 -0.012674 0.000000 -0.023083 10.88768 -0.00000 7.15529 -0.016845 0.000000 -0.020402 8.14791 -0.00000 2.30898 0.016845 -0.000000 0.020402 9.38064 -0.00000 7.50785 -0.020087 0.000000 -0.033344 9.65495 -0.00000 1.95642 0.020087 -0.000000 0.033344 4.24206 2.41622 6.89808 0.021739 -0.006721 0.014054 14.79353 2.41622 2.56619 -0.021739 -0.006721 -0.014054 24.76486 5.68649 2.47536 -0.021739 0.006721 -0.014054 14.21339 5.68649 6.80725 0.021739 0.006721 0.014054 3.06813 1.99881 5.90063 0.009378 -0.000391 0.013304 15.96746 1.99881 3.56364 -0.009378 -0.000391 -0.013304 25.93879 6.10390 3.47281 -0.009378 0.000391 -0.013304 13.03946 6.10390 5.80980 0.009378 0.000391 0.013304 21.37916 5.84937 1.15308 -0.019062 -0.004905 0.032650 17.59909 5.84937 8.12953 0.019062 -0.004905 -0.032650 7.62776 2.25334 8.22037 0.019062 0.004905 -0.032650 11.40783 2.25334 1.24391 -0.019062 0.004905 0.032650 20.60750 6.32649 2.41141 -0.001277 -0.019625 -0.008244 18.37075 6.32649 6.87120 0.001277 -0.019625 0.008244 8.39942 1.77621 6.96203 0.001277 0.019625 0.008244 10.63617 1.77621 2.50225 -0.001277 0.019625 -0.008244 20.50257 1.74914 5.94848 0.027246 -0.016247 0.004800 18.47568 1.74914 3.33413 -0.027246 -0.016247 -0.004800 8.50435 6.35357 3.42496 -0.027246 0.016247 -0.004800 10.53124 6.35357 6.03931 0.027246 0.016247 0.004800 19.08504 1.44479 6.55855 -0.020567 -0.003701 -0.001004 19.89321 1.44479 2.72406 0.020567 -0.003701 0.001004 9.92188 6.65791 2.81489 0.020567 0.003701 0.001004 9.11371 6.65791 6.64938 -0.020567 0.003701 -0.001004 3.78894 2.04670 3.11943 0.010325 0.008065 0.008344 15.24665 2.04670 6.34484 -0.010325 0.008065 -0.008344 25.21798 6.05601 6.25401 -0.010325 -0.008065 -0.008344 13.76027 6.05601 3.02860 0.010325 -0.008065 0.008344 22.77099 3.21727 2.53952 0.011220 -0.002983 0.010955 16.20726 3.21727 6.74309 -0.011220 -0.002983 -0.010955 6.23593 4.88544 6.83392 -0.011220 0.002983 -0.010955 12.79966 4.88544 2.63036 0.011220 0.002983 0.010955 13.16595 -0.00000 7.73948 -0.029421 0.000000 -0.008003 5.86964 -0.00000 1.72480 0.029421 -0.000000 0.008003 12.24339 -0.00000 9.04493 -0.021106 -0.000000 0.004608 6.79220 -0.00000 0.41934 0.021106 0.000000 -0.004608 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8906674940 eV energy without entropy= -676.8906674940 energy(sigma->0) = -676.89066749 d Force = 0.2729162E-02[ 0.239E-02, 0.307E-02] d Energy = 0.2990923E-02-0.262E-03 d Force =-0.8178360E+00[-0.818E+00,-0.818E+00] d Ewald =-0.1317881E+01 0.500E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002991 1 .order -0.002924 -0.003267 -0.002581 (g-gl).g = 0.930E-02 g.g = 0.155E-01 gl.gl = 0.282E-01 g(Force) = 0.144E-01 g(Stress)= 0.116E-02 ortho = 0.292E-02 gamma = 0.33026 trial = 0.19799 opt step = 0.79198 (harmonic = 0.94264) maximal distance =0.01158152 next E = -676.895453 (d E = -0.00778) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1562726E-02 (-0.1744266E+00) number of electron 560.0000027 magnetization augmentation part 35.1341723 magnetization free energy = -0.676892272249E+03 energy without entropy= -0.676892272249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2269599E-02 (-0.4188389E-02) number of electron 560.0000027 magnetization augmentation part 35.1235228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 1.0442 free energy = -0.676894541848E+03 energy without entropy= -0.676894541848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3599439E-03 (-0.1807130E-03) number of electron 560.0000027 magnetization augmentation part 35.1221266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 1.1080 1.5848 free energy = -0.676894181904E+03 energy without entropy= -0.676894181904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5427075E-04 (-0.6921711E-04) number of electron 560.0000027 magnetization augmentation part 35.1221266 magnetization free energy = -0.676894127633E+03 energy without entropy= -0.676894127633E+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 -35.6567 2 -35.6567 3 -35.3281 4 -35.3281 5 -35.2143 6 -35.2143 7 -35.2143 8 -35.2143 9 -39.2524 10 -40.2082 11 -39.2201 12 -39.2201 13 -39.1416 14 -39.1416 15 -39.1416 16 -39.1416 17 -95.1266 18 -95.1266 19 -95.1266 20 -95.1266 21 -94.9758 22 -94.9758 23 -94.9758 24 -94.9758 25 -93.9983 26 -93.9983 27 -94.0257 28 -94.0257 29 -93.3540 30 -93.3540 31 -93.3540 32 -93.3540 33 -74.5514 34 -74.5514 35 -74.5514 36 -74.5514 37 -74.5636 38 -74.5637 39 -74.5636 40 -74.5637 41 -74.6619 42 -74.6619 43 -74.6619 44 -74.6619 45 -74.7971 46 -74.7971 47 -74.7971 48 -74.7971 49 -74.7165 50 -74.7165 51 -74.7165 52 -74.7165 53 -74.6198 54 -74.6197 55 -74.6198 56 -74.6197 57 -74.7026 58 -74.7026 59 -74.7026 60 -74.7026 61 -74.2683 62 -74.2683 63 -74.2683 64 -74.2683 65 -75.6617 66 -75.6617 67 -74.9863 68 -74.9863 69 -75.3590 70 -75.3591 71 -75.3590 72 -75.3591 73 -74.9783 74 -74.9783 75 -74.9783 76 -74.9783 77 -75.0424 78 -75.0424 79 -75.0424 80 -75.0424 81 -75.1792 82 -75.1792 83 -75.1792 84 -75.1792 85 -75.0696 86 -75.0696 87 -39.0881 88 -39.0881 89 -38.9171 90 -38.9171 91 -38.0444 92 -38.0444 93 -39.0336 94 -39.0336 95 -38.4194 96 -38.4193 97 -38.4194 98 -38.4193 99 -38.9983 100 -38.9981 101 -38.9983 102 -38.9981 103 -38.3653 104 -38.3655 105 -38.3653 106 -38.3655 107 -38.6295 108 -38.6295 109 -38.6295 110 -38.6295 111 -38.8163 112 -38.8163 113 -38.8163 114 -38.8163 115 -38.5007 116 -38.5005 117 -38.5007 118 -38.5005 119 -38.7073 120 -38.7074 121 -38.7073 122 -38.7074 123 -38.3611 124 -38.3607 125 -38.3611 126 -38.3607 127 -38.5449 128 -38.5449 129 -38.7166 130 -38.7166 E-fermi : -0.2530 XC(G=0): -8.4372 alpha+bet : -7.5627 Fermi energy: -0.2529790711 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3733 2.00000 2 -28.3733 2.00000 3 -28.0583 2.00000 4 -28.0583 2.00000 5 -27.9394 2.00000 6 -27.9394 2.00000 7 -27.9331 2.00000 8 -27.9331 2.00000 9 -23.5165 2.00000 10 -23.5083 2.00000 11 -23.4579 2.00000 12 -23.4554 2.00000 13 -23.3694 2.00000 14 -23.3607 2.00000 15 -23.3134 2.00000 16 -23.3068 2.00000 17 -20.3701 2.00000 18 -20.3592 2.00000 19 -20.0289 2.00000 20 -20.0242 2.00000 21 -19.9706 2.00000 22 -19.9577 2.00000 23 -19.9501 2.00000 24 -19.9479 2.00000 25 -19.8355 2.00000 26 -19.8323 2.00000 27 -19.8040 2.00000 28 -19.7906 2.00000 29 -19.7399 2.00000 30 -19.7369 2.00000 31 -19.7275 2.00000 32 -19.7131 2.00000 33 -19.7128 2.00000 34 -19.6863 2.00000 35 -19.6355 2.00000 36 -19.6099 2.00000 37 -19.4411 2.00000 38 -19.4129 2.00000 39 -19.3458 2.00000 40 -19.3368 2.00000 41 -19.3074 2.00000 42 -19.3048 2.00000 43 -19.2998 2.00000 44 -19.2954 2.00000 45 -19.2876 2.00000 46 -19.2777 2.00000 47 -19.2722 2.00000 48 -19.2180 2.00000 49 -19.2054 2.00000 50 -19.2015 2.00000 51 -19.1870 2.00000 52 -19.1785 2.00000 53 -19.1706 2.00000 54 -19.1271 2.00000 55 -19.1261 2.00000 56 -19.1132 2.00000 57 -19.1051 2.00000 58 -19.1037 2.00000 59 -19.0462 2.00000 60 -19.0205 2.00000 61 -18.9876 2.00000 62 -18.9657 2.00000 63 -13.6475 2.00000 64 -13.6446 2.00000 65 -13.5663 2.00000 66 -13.5662 2.00000 67 -13.0896 2.00000 68 -13.0860 2.00000 69 -12.9474 2.00000 70 -12.9439 2.00000 71 -11.9009 2.00000 72 -11.9004 2.00000 73 -11.8594 2.00000 74 -11.8578 2.00000 75 -11.8405 2.00000 76 -11.8401 2.00000 77 -11.6099 2.00000 78 -11.6092 2.00000 79 -11.5497 2.00000 80 -11.5450 2.00000 81 -11.5404 2.00000 82 -11.5398 2.00000 83 -11.5076 2.00000 84 -11.5018 2.00000 85 -11.4733 2.00000 86 -11.4686 2.00000 87 -11.4435 2.00000 88 -11.4423 2.00000 89 -11.4242 2.00000 90 -11.4227 2.00000 91 -11.4220 2.00000 92 -11.4181 2.00000 93 -11.3994 2.00000 94 -11.3981 2.00000 95 -9.6552 2.00000 96 -9.4701 2.00000 97 -9.4340 2.00000 98 -9.3868 2.00000 99 -9.2543 2.00000 100 -9.1096 2.00000 101 -9.0390 2.00000 102 -8.9384 2.00000 103 -8.0681 2.00000 104 -8.0557 2.00000 105 -7.9654 2.00000 106 -7.9161 2.00000 107 -7.8820 2.00000 108 -7.8750 2.00000 109 -7.8616 2.00000 110 -7.8049 2.00000 111 -7.7738 2.00000 112 -7.7006 2.00000 113 -7.6932 2.00000 114 -7.6914 2.00000 115 -7.6758 2.00000 116 -7.6568 2.00000 117 -7.6498 2.00000 118 -7.5659 2.00000 119 -7.5093 2.00000 120 -7.4896 2.00000 121 -7.4512 2.00000 122 -7.4164 2.00000 123 -7.3903 2.00000 124 -7.2177 2.00000 125 -7.2042 2.00000 126 -7.1555 2.00000 127 -7.1509 2.00000 128 -7.0951 2.00000 129 -6.9879 2.00000 130 -6.9822 2.00000 131 -6.8285 2.00000 132 -6.8069 2.00000 133 -6.7916 2.00000 134 -6.7496 2.00000 135 -6.7293 2.00000 136 -6.6905 2.00000 137 -6.6202 2.00000 138 -6.5620 2.00000 139 -6.5486 2.00000 140 -6.4948 2.00000 141 -6.4418 2.00000 142 -6.4024 2.00000 143 -6.3235 2.00000 144 -6.3178 2.00000 145 -6.1971 2.00000 146 -6.1656 2.00000 147 -6.0093 2.00000 148 -5.9675 2.00000 149 -5.5678 2.00000 150 -5.5177 2.00000 151 -5.4561 2.00000 152 -5.4212 2.00000 153 -5.3921 2.00000 154 -5.3887 2.00000 155 -5.1829 2.00000 156 -5.1136 2.00000 157 -5.1108 2.00000 158 -4.8920 2.00000 159 -4.8768 2.00000 160 -4.8759 2.00000 161 -4.6990 2.00000 162 -4.6723 2.00000 163 -4.5203 2.00000 164 -4.5196 2.00000 165 -4.4751 2.00000 166 -4.3965 2.00000 167 -4.3492 2.00000 168 -4.3407 2.00000 169 -3.9306 2.00000 170 -3.8427 2.00000 171 -3.7428 2.00000 172 -3.7427 2.00000 173 -3.7380 2.00000 174 -3.6551 2.00000 175 -3.6216 2.00000 176 -3.6102 2.00000 177 -3.6061 2.00000 178 -3.5931 2.00000 179 -3.5913 2.00000 180 -3.5780 2.00000 181 -3.5640 2.00000 182 -3.4970 2.00000 183 -3.4304 2.00000 184 -3.4127 2.00000 185 -3.3798 2.00000 186 -3.3607 2.00000 187 -3.3344 2.00000 188 -3.3038 2.00000 189 -3.2865 2.00000 190 -3.2337 2.00000 191 -3.1912 2.00000 192 -3.1742 2.00000 193 -3.1628 2.00000 194 -3.1307 2.00000 195 -3.1204 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0.001647 12.24652 -0.00000 9.04401 -0.013687 -0.000000 0.042533 6.79551 -0.00000 0.41938 0.013687 0.000000 -0.042533 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8941276330 eV energy without entropy= -676.8941276330 energy(sigma->0) = -676.89412763 d Force = 0.2880682E-02[-0.141E-02, 0.717E-02] d Energy = 0.3460139E-02-0.579E-03 d Force =-0.2454607E+01[-0.246E+01,-0.245E+01] d Ewald =-0.3953380E+01 0.150E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1567460E-02 (-0.2069084E-01) number of electron 560.0000025 magnetization augmentation part 35.1297265 magnetization free energy = -0.676895749364E+03 energy without entropy= -0.676895749364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2154204E-03 (-0.5101859E-03) number of electron 560.0000025 magnetization augmentation part 35.1239814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 0.9893 free energy = -0.676895964785E+03 energy without entropy= -0.676895964785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.4283620E-04 (-0.1833475E-04) number of electron 560.0000025 magnetization augmentation part 35.1239814 magnetization free energy = -0.676895921948E+03 energy without entropy= -0.676895921948E+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 -35.6591 2 -35.6591 3 -35.3302 4 -35.3302 5 -35.2167 6 -35.2167 7 -35.2167 8 -35.2167 9 -39.2562 10 -40.2094 11 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-0.001114 0.005232 15.25242 2.04748 6.34370 -0.009006 -0.001114 -0.005232 25.22837 6.05637 6.25281 -0.009006 0.001114 -0.005232 13.76788 6.05637 3.02831 0.009006 0.001114 0.005232 22.78278 3.21764 2.53867 0.002021 -0.001866 0.006012 16.21347 3.21764 6.74245 -0.002021 -0.001866 -0.006012 6.23752 4.88621 6.83333 -0.002021 0.001866 -0.006012 12.80683 4.88621 2.62955 0.002021 0.001866 0.006012 13.16966 -0.00000 7.73733 -0.018026 0.000000 -0.001056 5.87468 -0.00000 1.72556 0.018026 -0.000000 0.001056 12.24758 -0.00000 9.04383 -0.011934 -0.000000 0.033339 6.79677 -0.00000 0.41906 0.011934 0.000000 -0.033339 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8959219483 eV energy without entropy= -676.8959219483 energy(sigma->0) = -676.89592195 d Force = 0.1619599E-02[ 0.147E-02, 0.176E-02] d Energy = 0.1794315E-02-0.175E-03 d Force =-0.5604274E+00[-0.560E+00,-0.561E+00] d Ewald =-0.1538884E+01 0.978E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001794 1 .order -0.001765 -0.001920 -0.001611 (g-gl).g = 0.252E-01 g.g = 0.206E-01 gl.gl = 0.155E-01 g(Force) = 0.199E-01 g(Stress)= 0.658E-03 ortho =-0.191E-02 gamma = 1.62471 trial = 0.10974 opt step = 0.43897 (harmonic = 0.68260) maximal distance =0.01130353 next E = -676.900098 (d E = -0.00597) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1044473E-02 (-0.1848631E+00) number of electron 560.0000022 magnetization augmentation part 35.1416745 magnetization free energy = -0.676897009258E+03 energy without entropy= -0.676897009258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1738710E-02 (-0.4247610E-02) number of electron 560.0000022 magnetization augmentation part 35.1246497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.676898747968E+03 energy without entropy= -0.676898747968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4020631E-03 (-0.1662434E-03) number of electron 560.0000022 magnetization augmentation part 35.1223289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.1082 1.4425 free energy = -0.676898345905E+03 energy without entropy= -0.676898345905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7710131E-04 (-0.6929281E-04) number of electron 560.0000022 magnetization augmentation part 35.1223289 magnetization free energy = -0.676898268804E+03 energy without entropy= -0.676898268804E+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 -35.6648 2 -35.6648 3 -35.3386 4 -35.3386 5 -35.2212 6 -35.2212 7 -35.2212 8 -35.2212 9 -39.2765 10 -40.2228 11 -39.2249 12 -39.2249 13 -39.1462 14 -39.1462 15 -39.1462 16 -39.1462 17 -95.1265 18 -95.1265 19 -95.1265 20 -95.1265 21 -94.9797 22 -94.9797 23 -94.9797 24 -94.9797 25 -94.0044 26 -94.0044 27 -94.0279 28 -94.0279 29 -93.3627 30 -93.3627 31 -93.3627 32 -93.3627 33 -74.5366 34 -74.5366 35 -74.5366 36 -74.5366 37 -74.5570 38 -74.5570 39 -74.5570 40 -74.5570 41 -74.6563 42 -74.6563 43 -74.6563 44 -74.6563 45 -74.8045 46 -74.8045 47 -74.8045 48 -74.8045 49 -74.7261 50 -74.7261 51 -74.7261 52 -74.7261 53 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-.124E-13 -.245E-10 0.156E-10 0.677E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40367 -0.00000 3.93320 -0.006900 -0.000000 0.007380 5.64762 -0.00000 5.52818 0.006900 0.000000 -0.007380 2.90218 -0.00000 8.90067 0.007283 -0.000000 0.016328 16.14911 -0.00000 0.56071 -0.007283 0.000000 -0.016328 23.03014 4.96153 7.95583 -0.010701 -0.000321 0.008582 15.98076 4.96153 1.32293 0.010701 -0.000321 -0.008582 6.00096 3.14383 1.41424 0.010701 0.000321 -0.008582 13.05033 3.14383 8.04714 -0.010701 0.000321 0.008582 9.52565 -0.00000 4.73069 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.53574 4.05268 4.77635 -0.000000 -0.000000 -0.000000 14.51555 4.05268 4.68504 -0.000000 -0.000000 -0.000000 19.74978 4.02474 2.21927 0.005034 -0.021925 -0.022731 19.26113 4.02474 7.05949 -0.005034 -0.021925 0.022731 9.28132 4.08062 7.15080 -0.005034 0.021925 0.022731 9.76997 4.08062 2.31058 0.005034 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0.000000 -0.000214 12.25076 -0.00000 9.04330 -0.006431 -0.000000 0.005886 6.80053 -0.00000 0.41808 0.006431 0.000000 -0.005886 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8982688037 eV energy without entropy= -676.8982688037 energy(sigma->0) = -676.89826880 d Force = 0.2000730E-02[-0.423E-03, 0.442E-02] d Energy = 0.2346855E-02-0.346E-03 d Force =-0.1671605E+01[-0.166E+01,-0.168E+01] d Ewald =-0.4604036E+01 0.293E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1455026E-02 (-0.7828640E-02) number of electron 560.0000023 magnetization augmentation part 35.1263347 magnetization free energy = -0.676899800931E+03 energy without entropy= -0.676899800931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9358700E-04 (-0.1857717E-03) number of electron 560.0000023 magnetization augmentation part 35.1228665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.676899894518E+03 energy without entropy= -0.676899894518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2343690E-04 (-0.6353325E-05) number of electron 560.0000023 magnetization augmentation part 35.1228665 magnetization free energy = -0.676899871081E+03 energy without entropy= -0.676899871081E+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 -35.6668 2 -35.6668 3 -35.3414 4 -35.3414 5 -35.2227 6 -35.2227 7 -35.2227 8 -35.2227 9 -39.2804 10 -40.2270 11 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0.456E-06 0.183E+02 0.700E+01 0.201E-10 -.266E+01 0.531E-03 0.503E-07 -.113E-02 0.104E+02 0.435E-05 -.798E+02 -.104E+02 -.331E-06 0.879E+02 0.770E-01 0.596E-10 -.810E+01 0.461E-03 0.103E-06 0.937E-04 -.104E+02 -.435E-05 0.798E+02 0.104E+02 0.331E-06 -.879E+02 -.770E-01 -.596E-10 0.810E+01 -.461E-03 -.103E-06 -.937E-04 ----------------------------------------------------------------------------------------------- 0.166E-09 0.607E-10 -.388E-10 -.515E-12 0.446E-12 -.995E-13 -.195E-13 -.142E-13 -.711E-14 -.313E-10 -.257E-10 0.358E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40364 -0.00000 3.93320 -0.006280 -0.000000 0.008046 5.64785 -0.00000 5.52820 0.006280 0.000000 -0.008046 2.90237 -0.00000 8.90103 0.007336 -0.000000 0.016330 16.14911 -0.00000 0.56037 -0.007336 0.000000 -0.016330 23.03021 4.96208 7.95595 -0.010592 -0.000836 0.007703 15.98111 4.96208 1.32276 0.010592 -0.000836 -0.007703 6.00119 3.14412 1.41411 0.010592 0.000836 -0.007703 13.05029 3.14412 8.04730 -0.010592 0.000836 0.007703 9.52574 -0.00000 4.73070 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.53578 4.05310 4.77637 -0.000000 0.000000 -0.000000 14.51570 4.05310 4.68503 -0.000000 0.000000 -0.000000 19.75019 4.02501 2.21895 0.004712 -0.022366 -0.018302 19.26114 4.02501 7.05977 -0.004712 -0.022366 0.018302 9.28122 4.08119 7.15111 -0.004712 0.022366 0.018302 9.77026 4.08119 2.31029 0.004712 0.022366 -0.018302 21.42292 5.32952 4.79690 -0.042588 -0.007489 -0.014595 17.58840 5.32952 4.48182 0.042588 -0.007489 0.014595 7.60848 2.77668 4.57316 0.042588 0.007489 0.014595 11.44300 2.77668 4.88824 -0.042588 0.007489 -0.014595 17.10324 2.73539 9.29039 0.044862 0.024244 0.013870 21.90809 2.73539 -0.01167 -0.044862 0.024244 -0.013870 11.92816 5.37081 0.07967 -0.044862 -0.024244 -0.013870 7.12332 5.37081 9.38173 0.044862 -0.024244 0.013870 4.06824 -0.00000 2.58490 0.008263 -0.000000 0.005008 14.98324 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0.017345 20.97411 6.66798 4.26776 0.016714 0.017595 0.003908 18.03721 6.66798 5.01096 -0.016714 0.017595 -0.003908 8.05729 1.43823 5.10230 -0.016714 -0.017595 -0.003908 10.99419 1.43823 4.35910 0.016714 -0.017595 0.003908 20.48009 1.36962 9.27617 0.042608 -0.017664 0.006453 18.53123 1.36962 0.00254 -0.042608 -0.017664 -0.006453 8.55131 6.73658 0.09389 -0.042608 0.017664 -0.006453 10.50017 6.73658 9.36752 0.042608 0.017664 0.006453 21.45098 3.06998 1.37427 0.027924 -0.004178 0.020129 17.56034 3.06998 7.90445 -0.027924 -0.004178 -0.020129 7.58042 5.03622 7.99579 -0.027924 0.004178 -0.020129 11.47106 5.03622 1.46561 0.027924 0.004178 0.020129 22.91279 5.39937 4.89490 -0.043580 0.001110 0.020099 16.09854 5.39937 4.38382 0.043580 0.001110 -0.020099 6.11862 2.70683 4.47516 0.043580 -0.001110 -0.020099 12.93286 2.70683 4.98624 -0.043580 -0.001110 0.020099 3.41919 2.69969 0.10160 -0.033336 -0.016951 0.012965 15.63229 2.69969 9.35981 0.033336 -0.016951 -0.012965 25.61222 5.40651 9.26846 0.033336 0.016951 -0.012965 13.39911 5.40651 0.01025 -0.033336 0.016951 0.012965 0.96937 -0.00000 2.76385 -0.000709 -0.000000 0.056016 18.08211 -0.00000 6.69756 0.000709 0.000000 -0.056016 9.98193 -0.00000 6.73954 -0.013752 0.000000 -0.036406 9.06955 -0.00000 2.72186 0.013752 -0.000000 0.036406 3.64719 2.75561 6.16126 0.009322 0.004131 0.007861 15.40429 2.75561 3.30014 -0.009322 0.004131 -0.007861 25.38421 5.35060 3.20880 -0.009322 -0.004131 -0.007861 13.62712 5.35060 6.06992 0.009322 -0.004131 0.007861 20.48546 5.87773 1.54308 -0.010823 0.005593 0.000460 18.52587 5.87773 7.73563 0.010823 0.005593 -0.000460 8.54595 2.22847 7.82698 0.010823 -0.005593 -0.000460 10.50553 2.22847 1.63442 -0.010823 -0.005593 0.000460 19.71337 2.17382 6.30063 -0.009973 0.005580 -0.005491 19.29796 2.17382 2.97809 0.009973 0.005580 0.005491 9.31803 5.93238 3.06943 0.009973 -0.005580 0.005491 9.73345 5.93238 6.39197 -0.009973 -0.005580 -0.005491 3.67293 3.02541 3.21280 0.010474 -0.003684 0.002409 15.37855 3.02541 6.24860 -0.010474 -0.003684 -0.002409 25.35847 5.08079 6.15726 -0.010474 0.003684 -0.002409 13.65285 5.08079 3.12146 0.010474 0.003684 0.002409 12.23503 -0.00000 8.06146 -0.024413 0.000000 -0.000529 6.81645 -0.00000 1.39995 0.024413 -0.000000 0.000529 1.86238 -0.00000 2.33824 0.018453 -0.000000 0.020949 17.18910 -0.00000 7.12316 -0.018453 0.000000 -0.020949 1.22473 -0.00000 3.72807 -0.000402 -0.000000 0.015938 17.82675 -0.00000 5.73334 0.000402 0.000000 -0.015938 10.89428 -0.00000 7.15402 -0.001631 -0.000000 0.016412 8.15721 -0.00000 2.30739 0.001631 0.000000 -0.016412 9.38442 -0.00000 7.50735 -0.002534 0.000000 -0.010818 9.66707 -0.00000 1.95405 0.002534 -0.000000 0.010818 4.24591 2.41723 6.89649 0.013046 -0.002866 0.006947 14.80557 2.41723 2.56491 -0.013046 -0.002866 -0.006947 24.78549 5.68897 2.47357 -0.013046 0.002866 -0.006947 14.22583 5.68897 6.80515 0.013046 0.002866 0.006947 3.07128 2.00014 5.89939 0.008156 -0.002669 0.015666 15.98020 2.00014 3.56201 -0.008156 -0.002669 -0.015666 25.96012 6.10606 3.47067 -0.008156 0.002669 -0.015666 13.05121 6.10606 5.80805 0.008156 0.002669 0.015666 21.39771 5.85305 1.16066 0.006952 -0.012874 -0.000765 17.61362 5.85305 8.11806 -0.006952 -0.012874 0.000765 7.63370 2.25315 8.20940 -0.006952 0.012874 0.000765 11.41778 2.25315 1.25200 0.006952 0.012874 -0.000765 20.61697 6.32940 2.40997 -0.011508 -0.012196 0.017255 18.39436 6.32940 6.86875 0.011508 -0.012196 -0.017255 8.41444 1.77681 6.96009 0.011508 0.012196 -0.017255 10.63704 1.77681 2.50131 -0.011508 0.012196 0.017255 20.52042 1.74822 5.94999 -0.014107 -0.018552 0.022812 18.49091 1.74822 3.32872 0.014107 -0.018552 -0.022812 8.51099 6.35798 3.42006 0.014107 0.018552 -0.022812 10.54050 6.35798 6.04134 -0.014107 0.018552 0.022812 19.09205 1.44431 6.54532 0.016561 -0.000006 -0.015636 19.91928 1.44431 2.73339 -0.016561 -0.000006 0.015636 9.93935 6.66189 2.82474 -0.016561 0.000006 0.015636 9.11213 6.66189 6.63667 0.016561 0.000006 -0.015636 3.79443 2.04844 3.11909 0.005527 0.004091 0.004517 15.25705 2.04844 6.34232 -0.005527 0.004091 -0.004517 25.23697 6.05777 6.25097 -0.005527 -0.004091 -0.004517 13.77435 6.05777 3.02774 0.005527 -0.004091 0.004517 22.79264 3.21849 2.53725 -0.009972 -0.001731 -0.000230 16.21869 3.21849 6.74146 0.009972 -0.001731 0.000230 6.23877 4.88772 6.83281 0.009972 0.001731 0.000230 12.81271 4.88772 2.62860 -0.009972 0.001731 -0.000230 13.17244 -0.00000 7.73542 -0.006495 -0.000000 0.001090 5.87904 -0.00000 1.72598 0.006495 0.000000 -0.001090 12.25070 -0.00000 9.04345 -0.007453 0.000000 -0.001986 6.80078 -0.00000 0.41795 0.007453 -0.000000 0.001986 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8998710806 eV energy without entropy= -676.8998710806 energy(sigma->0) = -676.89987108 d Force = 0.1465341E-02[ 0.127E-02, 0.167E-02] d Energy = 0.1602277E-02-0.137E-03 d Force = 0.5951457E+00[ 0.594E+00, 0.596E+00] d Ewald =-0.3578307E+00 0.953E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001602 1 .order -0.001591 -0.001799 -0.001384 (g-gl).g = 0.382E-02 g.g = 0.104E-01 gl.gl = 0.206E-01 g(Force) = 0.972E-02 g(Stress)= 0.724E-03 ortho =-0.108E-02 gamma = 0.18560 trial = 0.17559 opt step = 0.70236 (harmonic = 0.76163) maximal distance =0.00687247 next E = -676.902170 (d E = -0.00390) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1239225E-02 (-0.7022205E-01) number of electron 560.0000028 magnetization augmentation part 35.1271095 magnetization free energy = -0.676901133743E+03 energy without entropy= -0.676901133743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7775537E-03 (-0.1664703E-02) number of electron 560.0000028 magnetization augmentation part 35.1158071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 1.0351 free energy = -0.676901911296E+03 energy without entropy= -0.676901911296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2204763E-03 (-0.6952869E-04) number of electron 560.0000028 magnetization augmentation part 35.1131898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 1.1838 1.4361 free energy = -0.676901690820E+03 energy without entropy= -0.676901690820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.5030536E-04 (-0.2663213E-04) number of electron 560.0000028 magnetization augmentation part 35.1131898 magnetization free energy = -0.676901640515E+03 energy without entropy= -0.676901640515E+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 -35.6682 2 -35.6682 3 -35.3448 4 -35.3448 5 -35.2244 6 -35.2244 7 -35.2244 8 -35.2244 9 -39.2891 10 -40.2408 11 -39.2210 12 -39.2210 13 -39.1491 14 -39.1491 15 -39.1491 16 -39.1491 17 -95.1254 18 -95.1253 19 -95.1254 20 -95.1253 21 -94.9899 22 -94.9899 23 -94.9899 24 -94.9899 25 -94.0114 26 -94.0114 27 -94.0237 28 -94.0237 29 -93.3698 30 -93.3698 31 -93.3698 32 -93.3698 33 -74.5448 34 -74.5448 35 -74.5448 36 -74.5448 37 -74.5534 38 -74.5535 39 -74.5534 40 -74.5535 41 -74.6589 42 -74.6589 43 -74.6589 44 -74.6589 45 -74.8152 46 -74.8151 47 -74.8152 48 -74.8151 49 -74.7383 50 -74.7383 51 -74.7383 52 -74.7383 53 -74.6141 54 -74.6140 55 -74.6141 56 -74.6140 57 -74.6995 58 -74.6995 59 -74.6995 60 -74.6995 61 -74.3040 62 -74.3040 63 -74.3040 64 -74.3040 65 -75.6620 66 -75.6620 67 -75.0022 68 -75.0022 69 -75.3516 70 -75.3517 71 -75.3516 72 -75.3517 73 -74.9912 74 -74.9912 75 -74.9912 76 -74.9912 77 -75.0277 78 -75.0277 79 -75.0277 80 -75.0277 81 -75.1811 82 -75.1811 83 -75.1811 84 -75.1811 85 -75.0888 86 -75.0888 87 -39.0312 88 -39.0312 89 -38.9784 90 -38.9784 91 -38.0452 92 -38.0452 93 -39.0620 94 -39.0620 95 -38.4076 96 -38.4076 97 -38.4076 98 -38.4076 99 -38.9716 100 -38.9714 101 -38.9716 102 -38.9714 103 -38.3529 104 -38.3531 105 -38.3529 106 -38.3531 107 -38.6383 108 -38.6383 109 -38.6383 110 -38.6383 111 -38.8200 112 -38.8200 113 -38.8200 114 -38.8200 115 -38.4703 116 -38.4700 117 -38.4703 118 -38.4700 119 -38.7106 120 -38.7106 121 -38.7106 122 -38.7106 123 -38.3566 124 -38.3562 125 -38.3566 126 -38.3562 127 -38.5633 128 -38.5633 129 -38.7178 130 -38.7178 E-fermi : -0.2713 XC(G=0): -8.4319 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0.711E-14 0.806E-11 0.445E-11 0.424E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40353 -0.00000 3.93321 -0.004339 -0.000000 0.009164 5.64851 -0.00000 5.52826 0.004339 0.000000 -0.009164 2.90293 -0.00000 8.90210 0.008326 -0.000000 0.015104 16.14911 -0.00000 0.55937 -0.008326 0.000000 -0.015104 23.03043 4.96373 7.95630 -0.008681 -0.001595 0.004810 15.98216 4.96373 1.32227 0.008681 -0.001595 -0.004810 6.00189 3.14500 1.41371 0.008681 0.001595 -0.004810 13.05016 3.14500 8.04775 -0.008681 0.001595 0.004810 9.52602 -0.00000 4.73073 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.53589 4.05437 4.77646 -0.000000 0.000000 0.000000 14.51616 4.05437 4.68501 -0.000000 0.000000 0.000000 19.75141 4.02584 2.21798 0.003994 -0.021818 -0.003834 19.26118 4.02584 7.06059 -0.003994 -0.021818 0.003834 9.28091 4.08289 7.15204 -0.003994 0.021818 0.003834 9.77114 4.08289 2.30943 0.003994 0.021818 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-0.003499 12.25053 -0.00000 9.04392 -0.010037 0.000000 -0.025160 6.80152 -0.00000 0.41755 0.010037 -0.000000 0.025160 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9016405147 eV energy without entropy= -676.9016405147 energy(sigma->0) = -676.90164051 d Force = 0.1516819E-02[-0.763E-03, 0.380E-02] d Energy = 0.1769434E-02-0.253E-03 d Force = 0.1775814E+01[ 0.177E+01, 0.178E+01] d Ewald =-0.1082414E+01 0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1062705E-02 (-0.4823321E-02) number of electron 560.0000028 magnetization augmentation part 35.1174311 magnetization free energy = -0.676902753525E+03 energy without entropy= -0.676902753525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2602803E-04 (-0.1142365E-03) number of electron 560.0000028 magnetization augmentation part 35.1150744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 1.0098 free energy = -0.676902779553E+03 energy without entropy= -0.676902779553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1550117E-04 (-0.5980589E-05) number of electron 560.0000028 magnetization augmentation part 35.1150744 magnetization free energy = -0.676902764052E+03 energy without entropy= -0.676902764052E+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 -35.6681 2 -35.6681 3 -35.3455 4 -35.3455 5 -35.2248 6 -35.2248 7 -35.2248 8 -35.2248 9 -39.2896 10 -40.2443 11 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-39.0624 95 -38.4059 96 -38.4059 97 -38.4059 98 -38.4059 99 -38.9715 100 -38.9713 101 -38.9715 102 -38.9713 103 -38.3554 104 -38.3557 105 -38.3554 106 -38.3557 107 -38.6388 108 -38.6388 109 -38.6388 110 -38.6388 111 -38.8188 112 -38.8188 113 -38.8188 114 -38.8188 115 -38.4721 116 -38.4719 117 -38.4721 118 -38.4719 119 -38.7102 120 -38.7102 121 -38.7102 122 -38.7102 123 -38.3568 124 -38.3565 125 -38.3568 126 -38.3565 127 -38.5642 128 -38.5642 129 -38.7204 130 -38.7204 E-fermi : -0.2710 XC(G=0): -8.4315 alpha+bet : -7.5533 Fermi energy: -0.2709748300 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3844 2.00000 2 -28.3844 2.00000 3 -28.0753 2.00000 4 -28.0753 2.00000 5 -27.9496 2.00000 6 -27.9496 2.00000 7 -27.9433 2.00000 8 -27.9433 2.00000 9 -23.5227 2.00000 10 -23.5145 2.00000 11 -23.4642 2.00000 12 -23.4616 2.00000 13 -23.3701 2.00000 14 -23.3614 2.00000 15 -23.3149 2.00000 16 -23.3083 2.00000 17 -20.3708 2.00000 18 -20.3599 2.00000 19 -20.0164 2.00000 20 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-0.00000 6.87603 -0.007079 0.000000 -0.002215 2.06780 -0.00000 5.71861 0.026700 -0.000000 0.044594 16.98361 -0.00000 3.74293 -0.026700 0.000000 -0.044594 23.53359 6.33567 1.09747 -0.008250 -0.003673 0.005537 15.47766 6.33567 8.18122 0.008250 -0.003673 -0.005537 5.49774 1.77392 8.27265 0.008250 0.003673 -0.005537 13.55367 1.77392 1.18889 -0.008250 0.003673 0.005537 20.47115 3.75556 8.69196 0.017764 -0.024353 -0.010179 18.54010 3.75556 0.58672 -0.017764 -0.024353 0.010179 8.56018 4.35403 0.67815 -0.017764 0.024353 0.010179 10.49123 4.35403 8.78339 0.017764 0.024353 -0.010179 21.01537 4.27033 3.86264 0.001489 -0.003931 0.004412 17.99589 4.27033 5.41605 -0.001489 -0.003931 -0.004412 8.01596 3.83927 5.50747 -0.001489 0.003931 -0.004412 11.03544 3.83927 3.95407 0.001489 0.003931 0.004412 20.85576 5.08677 6.14499 0.003476 -0.002105 0.023689 18.15549 5.08677 3.13369 -0.003476 -0.002105 -0.023689 8.17557 3.02282 3.22512 -0.003476 0.002105 -0.023689 10.87584 3.02282 6.23642 0.003476 0.002105 0.023689 20.97452 6.67063 4.26834 -0.013721 0.024676 -0.011076 18.03673 6.67063 5.01035 0.013721 0.024676 0.011076 8.05680 1.43896 5.10177 0.013721 -0.024676 0.011076 10.99460 1.43896 4.35977 -0.013721 -0.024676 -0.011076 20.48149 1.36950 9.27731 0.017082 -0.004224 0.005533 18.52977 1.36950 0.00138 -0.017082 -0.004224 -0.005533 8.54984 6.74009 0.09280 -0.017082 0.004224 -0.005533 10.50156 6.74009 9.36874 0.017082 0.004224 0.005533 21.45200 3.07156 1.37512 0.015567 -0.003193 -0.031227 17.55925 3.07156 7.90356 -0.015567 -0.003193 0.031227 7.57933 5.03804 7.99499 -0.015567 0.003193 0.031227 11.47208 5.03804 1.46655 0.015567 0.003193 -0.031227 22.91141 5.40152 4.89533 -0.029764 0.000366 0.008388 16.09984 5.40152 4.38336 0.029764 0.000366 -0.008388 6.11992 2.70807 4.47478 0.029764 -0.000366 -0.008388 12.93149 2.70807 4.98676 -0.029764 -0.000366 0.008388 3.41838 2.70055 0.10202 -0.020402 -0.007190 0.003891 15.63302 2.70055 9.35952 0.020402 -0.007190 -0.003891 25.61295 5.40904 9.26809 0.020402 0.007190 -0.003891 13.39830 5.40904 0.01059 -0.020402 0.007190 0.003891 0.96951 -0.00000 2.76977 0.085868 0.000000 -0.124350 18.08190 -0.00000 6.69177 -0.085868 -0.000000 0.124350 9.98077 -0.00000 6.73873 0.033528 -0.000000 0.005807 9.07063 -0.00000 2.72281 -0.033528 0.000000 -0.005807 3.64757 2.75724 6.16183 -0.007518 -0.032000 0.007085 15.40383 2.75724 3.29971 0.007518 -0.032000 -0.007085 25.38375 5.35235 3.20828 0.007518 0.032000 -0.007085 13.62750 5.35235 6.07040 -0.007518 0.032000 0.007085 20.48429 5.88044 1.54289 0.039010 0.008938 0.001709 18.52696 5.88044 7.73579 -0.039010 0.008938 -0.001709 8.54704 2.22915 7.82722 -0.039010 -0.008938 -0.001709 10.50437 2.22915 1.63432 0.039010 -0.008938 0.001709 19.71294 2.17445 6.30024 -0.031821 0.013119 0.007752 19.29831 2.17445 2.97844 0.031821 0.013119 -0.007752 9.31839 5.93515 3.06987 0.031821 -0.013119 -0.007752 9.73302 5.93515 6.39167 -0.031821 -0.013119 0.007752 3.67356 3.02659 3.21294 -0.014691 -0.002523 -0.013937 15.37784 3.02659 6.24860 0.014691 -0.002523 0.013937 25.35776 5.08300 6.15718 0.014691 0.002523 0.013937 13.65349 5.08300 3.12151 -0.014691 0.002523 -0.013937 12.23367 -0.00000 8.06148 -0.005788 -0.000000 0.017586 6.81773 -0.00000 1.40006 0.005788 0.000000 -0.017586 1.86401 -0.00000 2.34044 -0.088956 -0.000000 0.078098 17.18740 -0.00000 7.12110 0.088956 0.000000 -0.078098 1.22658 -0.00000 3.73043 0.025923 -0.000000 0.128734 17.82483 -0.00000 5.73111 -0.025923 0.000000 -0.128734 10.89406 -0.00000 7.15497 -0.044418 0.000000 -0.010185 8.15734 -0.00000 2.30657 0.044418 -0.000000 0.010185 9.38373 -0.00000 7.50721 -0.002362 0.000000 -0.021970 9.66768 -0.00000 1.95433 0.002362 -0.000000 0.021970 4.24650 2.41807 6.89701 0.006798 0.005253 -0.003310 14.80491 2.41807 2.56453 -0.006798 0.005253 0.003310 24.78483 5.69152 2.47310 -0.006798 -0.005253 0.003310 14.22642 5.69152 6.80559 0.006798 -0.005253 -0.003310 3.07150 2.00070 5.90009 0.028475 0.027092 0.023552 15.97990 2.00070 3.56145 -0.028475 0.027092 -0.023552 25.95983 6.10889 3.47002 -0.028475 -0.027092 -0.023552 13.05143 6.10889 5.80866 0.028475 -0.027092 0.023552 21.39835 5.85519 1.16172 -0.035933 -0.008958 0.017380 17.61290 5.85519 8.11697 0.035933 -0.008958 -0.017380 7.63298 2.25441 8.20840 0.035933 0.008958 -0.017380 11.41843 2.25441 1.25314 -0.035933 0.008958 0.017380 20.61535 6.33166 2.41066 -0.015301 -0.020906 -0.002349 18.39590 6.33166 6.86803 0.015301 -0.020906 0.002349 8.41597 1.77793 6.95945 0.015301 0.020906 0.002349 10.63543 1.77793 2.50209 -0.015301 0.020906 -0.002349 20.51975 1.74808 5.95153 0.012125 -0.024445 0.011736 18.49151 1.74808 3.32716 -0.012125 -0.024445 -0.011736 8.51158 6.36151 3.41858 -0.012125 0.024445 -0.011736 10.53982 6.36151 6.04295 0.012125 0.024445 0.011736 19.09118 1.44466 6.54321 0.011978 0.002552 -0.016758 19.92008 1.44466 2.73547 -0.011978 0.002552 0.016758 9.94015 6.66493 2.82690 -0.011978 -0.002552 0.016758 9.11125 6.66493 6.63464 0.011978 -0.002552 -0.016758 3.79499 2.04952 3.11939 0.004603 0.009963 0.005393 15.25641 2.04952 6.34215 -0.004603 0.009963 -0.005393 25.23634 6.06007 6.25072 -0.004603 -0.009963 -0.005393 13.77492 6.06007 3.02797 0.004603 -0.009963 0.005393 22.79247 3.21977 2.53701 0.018041 -0.009528 0.014747 16.21879 3.21977 6.74168 -0.018041 -0.009528 -0.014747 6.23886 4.88982 6.83310 -0.018041 0.009528 -0.014747 12.81254 4.88982 2.62844 0.018041 0.009528 0.014747 13.17152 -0.00000 7.73530 -0.022833 -0.000000 0.003290 5.87988 -0.00000 1.72624 0.022833 0.000000 -0.003290 12.24994 -0.00000 9.04395 -0.010462 0.000000 -0.022977 6.80147 -0.00000 0.41759 0.010462 -0.000000 0.022977 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9027640523 eV energy without entropy= -676.9027640523 energy(sigma->0) = -676.90276405 d Force = 0.1030039E-02[ 0.953E-03, 0.111E-02] d Energy = 0.1123538E-02-0.935E-04 d Force =-0.2007434E+00[-0.201E+00,-0.201E+00] d Ewald =-0.8871267E+00 0.686E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001124 1 .order -0.001124 -0.001211 -0.001037 (g-gl).g = 0.156E-01 g.g = 0.143E-01 gl.gl = 0.104E-01 g(Force) = 0.136E-01 g(Stress)= 0.705E-03 ortho =-0.120E-02 gamma = 1.49013 trial = 0.09703 opt step = 0.38810 (harmonic = 0.67509) maximal distance =0.00402226 next E = -676.905853 (d E = -0.00421) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1885640E-02 (-0.4323864E-01) number of electron 560.0000031 magnetization augmentation part 35.1218390 magnetization free energy = -0.676904665193E+03 energy without entropy= -0.676904665193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2551189E-03 (-0.9801451E-03) number of electron 560.0000031 magnetization augmentation part 35.1143473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 0.9913 free energy = -0.676904920312E+03 energy without entropy= -0.676904920312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1296622E-03 (-0.6014991E-04) number of electron 560.0000031 magnetization augmentation part 35.1128846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 1.2624 1.2624 free energy = -0.676904790650E+03 energy without entropy= -0.676904790650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4281109E-04 (-0.1672348E-04) number of electron 560.0000031 magnetization augmentation part 35.1128846 magnetization free energy = -0.676904747839E+03 energy without entropy= -0.676904747839E+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 -35.6672 2 -35.6672 3 -35.3445 4 -35.3445 5 -35.2250 6 -35.2250 7 -35.2250 8 -35.2250 9 -39.2872 10 -40.2486 11 -39.2232 12 -39.2233 13 -39.1561 14 -39.1561 15 -39.1561 16 -39.1561 17 -95.1242 18 -95.1242 19 -95.1242 20 -95.1242 21 -94.9963 22 -94.9963 23 -94.9963 24 -94.9963 25 -94.0090 26 -94.0090 27 -94.0265 28 -94.0265 29 -93.3719 30 -93.3719 31 -93.3719 32 -93.3719 33 -74.5633 34 -74.5633 35 -74.5633 36 -74.5633 37 -74.5623 38 -74.5623 39 -74.5623 40 -74.5623 41 -74.6558 42 -74.6558 43 -74.6558 44 -74.6558 45 -74.8121 46 -74.8121 47 -74.8121 48 -74.8121 49 -74.7400 50 -74.7400 51 -74.7400 52 -74.7400 53 -74.6261 54 -74.6261 55 -74.6261 56 -74.6261 57 -74.6939 58 -74.6939 59 -74.6939 60 -74.6939 61 -74.2982 62 -74.2982 63 -74.2982 64 -74.2982 65 -75.6598 66 -75.6598 67 -75.0035 68 -75.0035 69 -75.3492 70 -75.3493 71 -75.3492 72 -75.3493 73 -74.9947 74 -74.9947 75 -74.9947 76 -74.9947 77 -75.0322 78 -75.0322 79 -75.0322 80 -75.0322 81 -75.1821 82 -75.1821 83 -75.1821 84 -75.1821 85 -75.0921 86 -75.0921 87 -39.0511 88 -39.0511 89 -38.9621 90 -38.9621 91 -38.0455 92 -38.0455 93 -39.0611 94 -39.0611 95 -38.4029 96 -38.4029 97 -38.4029 98 -38.4029 99 -38.9747 100 -38.9745 101 -38.9747 102 -38.9745 103 -38.3606 104 -38.3609 105 -38.3606 106 -38.3609 107 -38.6390 108 -38.6390 109 -38.6390 110 -38.6390 111 -38.8191 112 -38.8191 113 -38.8191 114 -38.8191 115 -38.4788 116 -38.4786 117 -38.4788 118 -38.4786 119 -38.7116 120 -38.7117 121 -38.7116 122 -38.7117 123 -38.3591 124 -38.3588 125 -38.3591 126 -38.3588 127 -38.5640 128 -38.5640 129 -38.7250 130 -38.7250 E-fermi : -0.2698 XC(G=0): -8.4304 alpha+bet : -7.5516 Fermi energy: -0.2697559965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3835 2.00000 2 -28.3835 2.00000 3 -28.0744 2.00000 4 -28.0743 2.00000 5 -27.9499 2.00000 6 -27.9498 2.00000 7 -27.9436 2.00000 8 -27.9436 2.00000 9 -23.5223 2.00000 10 -23.5142 2.00000 11 -23.4640 2.00000 12 -23.4614 2.00000 13 -23.3736 2.00000 14 -23.3648 2.00000 15 -23.3183 2.00000 16 -23.3117 2.00000 17 -20.3720 2.00000 18 -20.3610 2.00000 19 -20.0166 2.00000 20 -20.0107 2.00000 21 -19.9835 2.00000 22 -19.9711 2.00000 23 -19.9320 2.00000 24 -19.9297 2.00000 25 -19.8357 2.00000 26 -19.8321 2.00000 27 -19.7994 2.00000 28 -19.7858 2.00000 29 -19.7432 2.00000 30 -19.7360 2.00000 31 -19.7317 2.00000 32 -19.7220 2.00000 33 -19.7142 2.00000 34 -19.6775 2.00000 35 -19.6270 2.00000 36 -19.6009 2.00000 37 -19.4523 2.00000 38 -19.4254 2.00000 39 -19.3506 2.00000 40 -19.3360 2.00000 41 -19.3160 2.00000 42 -19.3041 2.00000 43 -19.2987 2.00000 44 -19.2979 2.00000 45 -19.2839 2.00000 46 -19.2783 2.00000 47 -19.2747 2.00000 48 -19.2257 2.00000 49 -19.2165 2.00000 50 -19.2054 2.00000 51 -19.1984 2.00000 52 -19.1831 2.00000 53 -19.1770 2.00000 54 -19.1398 2.00000 55 -19.1239 2.00000 56 -19.1122 2.00000 57 -19.1008 2.00000 58 -19.1000 2.00000 59 -19.0697 2.00000 60 -19.0443 2.00000 61 -19.0130 2.00000 62 -18.9922 2.00000 63 -13.6546 2.00000 64 -13.6519 2.00000 65 -13.5701 2.00000 66 -13.5699 2.00000 67 -13.1058 2.00000 68 -13.1023 2.00000 69 -12.9659 2.00000 70 -12.9626 2.00000 71 -11.9115 2.00000 72 -11.9110 2.00000 73 -11.8683 2.00000 74 -11.8667 2.00000 75 -11.8507 2.00000 76 -11.8502 2.00000 77 -11.6243 2.00000 78 -11.6236 2.00000 79 -11.5656 2.00000 80 -11.5612 2.00000 81 -11.5561 2.00000 82 -11.5557 2.00000 83 -11.5183 2.00000 84 -11.5126 2.00000 85 -11.4838 2.00000 86 -11.4793 2.00000 87 -11.4540 2.00000 88 -11.4529 2.00000 89 -11.4349 2.00000 90 -11.4335 2.00000 91 -11.4322 2.00000 92 -11.4284 2.00000 93 -11.4097 2.00000 94 -11.4084 2.00000 95 -9.6604 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2.00000 146 -6.1754 2.00000 147 -6.0221 2.00000 148 -5.9799 2.00000 149 -5.5678 2.00000 150 -5.5162 2.00000 151 -5.4584 2.00000 152 -5.4241 2.00000 153 -5.4076 2.00000 154 -5.4018 2.00000 155 -5.1826 2.00000 156 -5.1120 2.00000 157 -5.1058 2.00000 158 -4.8898 2.00000 159 -4.8705 2.00000 160 -4.8680 2.00000 161 -4.7016 2.00000 162 -4.6717 2.00000 163 -4.5342 2.00000 164 -4.5282 2.00000 165 -4.4623 2.00000 166 -4.3980 2.00000 167 -4.3557 2.00000 168 -4.3477 2.00000 169 -3.9402 2.00000 170 -3.8516 2.00000 171 -3.7513 2.00000 172 -3.7489 2.00000 173 -3.7439 2.00000 174 -3.6526 2.00000 175 -3.6293 2.00000 176 -3.6145 2.00000 177 -3.6116 2.00000 178 -3.5964 2.00000 179 -3.5918 2.00000 180 -3.5848 2.00000 181 -3.5653 2.00000 182 -3.5108 2.00000 183 -3.4317 2.00000 184 -3.4160 2.00000 185 -3.3807 2.00000 186 -3.3670 2.00000 187 -3.3328 2.00000 188 -3.3147 2.00000 189 -3.2890 2.00000 190 -3.2420 2.00000 191 -3.2007 2.00000 192 -3.1796 2.00000 193 -3.1667 2.00000 194 -3.1471 2.00000 195 -3.1233 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0.026055 0.000000 -0.002908 12.24816 -0.00000 9.04405 -0.011373 0.000000 -0.015428 6.80132 -0.00000 0.41771 0.011373 -0.000000 0.015428 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9047478387 eV energy without entropy= -676.9047478387 energy(sigma->0) = -676.90474784 d Force = 0.1884935E-02[ 0.910E-03, 0.286E-02] d Energy = 0.1983786E-02-0.989E-04 d Force =-0.6000265E+00[-0.599E+00,-0.601E+00] d Ewald =-0.2658906E+01 0.206E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1582644E-03 (-0.7768793E-02) number of electron 560.0000032 magnetization augmentation part 35.1167697 magnetization free energy = -0.676904948914E+03 energy without entropy= -0.676904948914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3565714E-04 (-0.1826795E-03) number of electron 560.0000032 magnetization augmentation part 35.1136309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 1.0206 free energy = -0.676904984571E+03 energy without entropy= -0.676904984571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2412761E-04 (-0.1062517E-04) number of electron 560.0000032 magnetization augmentation part 35.1136309 magnetization free energy = -0.676904960444E+03 energy without entropy= -0.676904960444E+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 -35.6669 2 -35.6669 3 -35.3441 4 -35.3441 5 -35.2251 6 -35.2251 7 -35.2251 8 -35.2251 9 -39.2860 10 -40.2504 11 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8.0319 0.00000 323 8.0542 0.00000 324 8.0704 0.00000 325 8.0947 0.00000 326 8.1161 0.00000 327 8.1324 0.00000 328 8.1782 0.00000 329 8.2279 0.00000 330 8.2840 0.00000 331 8.3145 0.00000 332 8.3160 0.00000 333 8.3447 0.00000 334 8.3606 0.00000 335 8.4249 0.00000 336 8.4316 0.00000 337 8.4741 0.00000 338 8.4988 0.00000 339 8.5024 0.00000 340 8.5334 0.00000 341 8.5509 0.00000 342 8.5560 0.00000 343 8.6031 0.00000 344 8.6113 0.00000 345 8.6972 0.00000 346 8.7051 0.00000 347 8.7306 0.00000 348 8.7428 0.00000 349 8.7645 0.00000 350 8.8347 0.00000 351 8.8526 0.00000 352 8.9270 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3830 2.00000 2 -28.3830 2.00000 3 -28.0738 2.00000 4 -28.0738 2.00000 5 -27.9499 2.00000 6 -27.9499 2.00000 7 -27.9437 2.00000 8 -27.9437 2.00000 9 -23.5215 2.00000 10 -23.5149 2.00000 11 -23.4647 2.00000 12 -23.4607 2.00000 13 -23.3756 2.00000 14 -23.3662 2.00000 15 -23.3197 2.00000 16 -23.3138 2.00000 17 -20.3718 2.00000 18 -20.3609 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entropy= -676.9049604437 energy(sigma->0) = -676.90496044 d Force = 0.2450005E-03[ 0.105E-03, 0.385E-03] d Energy = 0.2126051E-03 0.324E-04 d Force =-0.2537394E+00[-0.254E+00,-0.254E+00] d Ewald =-0.1125888E+01 0.872E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.8193329E-03 (-0.2177432E-02) number of electron 560.0000032 magnetization augmentation part 35.1151392 magnetization free energy = -0.676905803904E+03 energy without entropy= -0.676905803904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4034385E-04 (-0.6752289E-04) number of electron 560.0000032 magnetization augmentation part 35.1151392 magnetization free energy = -0.676905844248E+03 energy without entropy= -0.676905844248E+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 -35.6649 2 -35.6649 3 -35.3423 4 -35.3423 5 -35.2236 6 -35.2236 7 -35.2236 8 -35.2236 9 -39.2846 10 -40.2509 11 -39.2246 12 -39.2246 13 -39.1584 14 -39.1584 15 -39.1584 16 -39.1584 17 -95.1224 18 -95.1223 19 -95.1224 20 -95.1223 21 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15.25316 2.05094 6.34184 -0.003818 0.004243 -0.003119 25.23135 6.06244 6.25053 -0.003818 -0.004243 -0.003119 13.77325 6.06244 3.02843 0.003818 -0.004243 0.003119 22.78888 3.22097 2.53745 0.009240 -0.008641 0.007109 16.21573 3.22097 6.74151 -0.009240 -0.008641 -0.007109 6.23753 4.89241 6.83282 -0.009240 0.008641 -0.007109 12.81068 4.89241 2.62876 0.009240 0.008641 0.007109 13.16789 -0.00000 7.73514 -0.019334 -0.000000 0.000905 5.88032 -0.00000 1.72644 0.019334 0.000000 -0.000905 12.24697 -0.00000 9.04370 -0.010912 0.000000 -0.002527 6.80125 -0.00000 0.41788 0.010912 -0.000000 0.002527 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9058442481 eV energy without entropy= -676.9058442481 energy(sigma->0) = -676.90584425 d Force = 0.8818617E-03[ 0.691E-03, 0.107E-02] d Energy = 0.8838044E-03-0.194E-05 d Force =-0.1074490E+01[-0.108E+01,-0.107E+01] d Ewald =-0.8078554E+00-0.267E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000884 1 .order -0.000896 -0.001090 -0.000701 (g-gl).g = 0.227E-02 g.g = 0.596E-02 gl.gl = 0.143E-01 g(Force) = 0.583E-02 g(Stress)= 0.136E-03 ortho = 0.604E-03 gamma = 0.15892 trial = 0.17991 opt step = 0.50393 (harmonic = 0.50393) maximal distance =0.00264609 next E = -676.906487 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.5134097E-03 (-0.7026700E-02) number of electron 560.0000032 magnetization augmentation part 35.1196276 magnetization free energy = -0.676906317314E+03 energy without entropy= -0.676906317314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.9040404E-04 (-0.2049111E-03) number of electron 560.0000032 magnetization augmentation part 35.1215877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 1.2697 free energy = -0.676906407718E+03 energy without entropy= -0.676906407718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4357813E-04 (-0.1314479E-04) number of electron 560.0000032 magnetization augmentation part 35.1215877 magnetization free energy = -0.676906364140E+03 energy without entropy= -0.676906364140E+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 -35.6651 2 -35.6651 3 -35.3431 4 -35.3431 5 -35.2239 6 -35.2239 7 -35.2239 8 -35.2239 9 -39.2845 10 -40.2522 11 -39.2271 12 -39.2271 13 -39.1554 14 -39.1554 15 -39.1554 16 -39.1554 17 -95.1246 18 -95.1246 19 -95.1246 20 -95.1246 21 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13.04580 3.14680 8.04824 -0.006943 0.002094 0.005994 9.52370 -0.00000 4.73055 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.53482 4.05678 4.77618 0.000000 -0.000000 0.000000 14.51258 4.05678 4.68491 0.000000 -0.000000 -0.000000 19.74756 4.02667 2.21706 0.000268 -0.007346 0.009334 19.25535 4.02667 7.06149 -0.000268 -0.007346 -0.009334 9.27760 4.08690 7.15276 -0.000268 0.007346 -0.009334 9.76980 4.08690 2.30833 0.000268 0.007346 0.009334 21.41679 5.33356 4.79663 -0.019507 -0.007055 0.005415 17.58612 5.33356 4.48191 0.019507 -0.007055 -0.005415 7.60837 2.78000 4.57319 0.019507 0.007055 -0.005415 11.43904 2.78000 4.88791 -0.019507 0.007055 0.005415 17.10056 2.73813 9.29065 0.023238 0.007012 0.014800 21.90235 2.73813 -0.01211 -0.023238 0.007012 -0.014800 11.92460 5.37544 0.07917 -0.023238 -0.007012 -0.014800 7.12280 5.37544 9.38193 0.023238 -0.007012 0.014800 4.06914 -0.00000 2.58612 0.012555 -0.000000 0.004743 14.97827 -0.00000 6.87497 -0.012555 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15.25237 2.05115 6.34143 -0.004104 -0.000929 -0.002229 25.23012 6.06241 6.25015 -0.004104 0.000929 -0.002229 13.77279 6.06241 3.02839 0.004104 0.000929 0.002229 22.78823 3.22083 2.53760 -0.013946 -0.002724 -0.005786 16.21468 3.22083 6.74094 0.013946 -0.002724 0.005786 6.23693 4.89273 6.83222 0.013946 0.002724 0.005786 12.81047 4.89273 2.62888 -0.013946 0.002724 -0.005786 13.16676 -0.00000 7.73476 -0.004854 0.000000 -0.002127 5.88064 -0.00000 1.72634 0.004854 -0.000000 0.002127 12.24617 -0.00000 9.04301 -0.009289 -0.000000 0.016079 6.80123 -0.00000 0.41808 0.009289 0.000000 -0.016079 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9063641398 eV energy without entropy= -676.9063641398 energy(sigma->0) = -676.90636414 d Force = 0.5839511E-03[-0.767E-04, 0.124E-02] d Energy = 0.5198917E-03 0.641E-04 d Force =-0.1938662E+01[-0.194E+01,-0.194E+01] d Ewald =-0.1458593E+01-0.480E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6032957E-03 (-0.3732247E-02) number of electron 560.0000033 magnetization augmentation part 35.1219965 magnetization free energy = -0.676907011014E+03 energy without entropy= -0.676907011014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.6156771E-04 (-0.9391677E-04) number of electron 560.0000033 magnetization augmentation part 35.1219965 magnetization free energy = -0.676907072581E+03 energy without entropy= -0.676907072581E+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 -35.6656 2 -35.6656 3 -35.3433 4 -35.3433 5 -35.2241 6 -35.2241 7 -35.2241 8 -35.2241 9 -39.2848 10 -40.2523 11 -39.2283 12 -39.2283 13 -39.1540 14 -39.1540 15 -39.1540 16 -39.1540 17 -95.1247 18 -95.1246 19 -95.1247 20 -95.1246 21 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-38.3715 105 -38.3713 106 -38.3715 107 -38.6464 108 -38.6464 109 -38.6464 110 -38.6464 111 -38.8170 112 -38.8170 113 -38.8170 114 -38.8170 115 -38.4794 116 -38.4791 117 -38.4794 118 -38.4791 119 -38.7188 120 -38.7188 121 -38.7188 122 -38.7188 123 -38.3743 124 -38.3740 125 -38.3743 126 -38.3740 127 -38.5690 128 -38.5690 129 -38.7328 130 -38.7328 E-fermi : -0.2666 XC(G=0): -8.4301 alpha+bet : -7.5520 Fermi energy: -0.2665572860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3818 2.00000 2 -28.3818 2.00000 3 -28.0732 2.00000 4 -28.0731 2.00000 5 -27.9490 2.00000 6 -27.9489 2.00000 7 -27.9427 2.00000 8 -27.9426 2.00000 9 -23.5176 2.00000 10 -23.5095 2.00000 11 -23.4593 2.00000 12 -23.4568 2.00000 13 -23.3824 2.00000 14 -23.3738 2.00000 15 -23.3275 2.00000 16 -23.3209 2.00000 17 -20.3677 2.00000 18 -20.3566 2.00000 19 -20.0253 2.00000 20 -20.0193 2.00000 21 -19.9936 2.00000 22 -19.9811 2.00000 23 -19.9405 2.00000 24 -19.9382 2.00000 25 -19.8452 2.00000 26 -19.8416 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0.187E-10 -.267E+01 -.390E-03 0.178E-06 0.547E-03 0.103E+02 0.424E-05 -.799E+02 -.104E+02 -.330E-06 0.880E+02 0.698E-01 0.552E-10 -.812E+01 0.868E-03 -.784E-07 -.269E-03 -.103E+02 -.424E-05 0.799E+02 0.104E+02 0.330E-06 -.880E+02 -.698E-01 -.552E-10 0.812E+01 -.868E-03 0.784E-07 0.269E-03 ----------------------------------------------------------------------------------------------- 0.182E-09 -.115E-09 -.273E-09 -.863E-12 0.259E-12 -.185E-12 0.249E-13 0.129E-13 -.533E-14 -.316E-10 0.270E-10 0.124E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39931 -0.00000 3.93372 -0.004945 -0.000000 0.008259 5.64858 -0.00000 5.52699 0.004945 0.000000 -0.008259 2.90395 -0.00000 8.90375 0.008942 -0.000000 0.017544 16.14393 -0.00000 0.55696 -0.008942 0.000000 -0.017544 23.02400 4.96674 7.95676 -0.005923 -0.002251 0.005799 15.97988 4.96674 1.32144 0.005923 -0.002251 -0.005799 6.00188 3.14683 1.41270 0.005923 0.002251 -0.005799 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2.05122 6.34111 -0.004881 -0.003076 -0.002163 25.23066 6.06235 6.24985 -0.004881 0.003076 -0.002163 13.77322 6.06235 3.02834 0.004881 0.003076 0.002163 22.78885 3.22072 2.53758 -0.014397 -0.001733 -0.005878 16.21503 3.22072 6.74061 0.014397 -0.001733 0.005878 6.23703 4.89285 6.83187 0.014397 0.001733 0.005878 12.81085 4.89285 2.62884 -0.014397 0.001733 -0.005878 13.16680 -0.00000 7.73444 -0.002464 0.000000 -0.002669 5.88108 -0.00000 1.72628 0.002464 -0.000000 0.002669 12.24629 -0.00000 9.04267 -0.009196 -0.000000 0.017116 6.80160 -0.00000 0.41805 0.009196 0.000000 -0.017116 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9070725814 eV energy without entropy= -676.9070725814 energy(sigma->0) = -676.90707258 d Force = 0.6846586E-03[ 0.623E-03, 0.746E-03] d Energy = 0.7084416E-03-0.238E-04 d Force =-0.3914974E+00[-0.392E+00,-0.391E+00] d Ewald =-0.1972775E+00-0.194E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000708 1 .order -0.000716 -0.000778 -0.000653 (g-gl).g = 0.582E-02 g.g = 0.543E-02 gl.gl = 0.596E-02 g(Force) = 0.515E-02 g(Stress)= 0.279E-03 ortho =-0.310E-03 gamma = 0.97616 trial = 0.15178 opt step = 0.60712 (harmonic = 0.94712) maximal distance =0.00298557 next E = -676.908791 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8429158E-03 (-0.3353869E-01) number of electron 560.0000035 magnetization augmentation part 35.1220748 magnetization free energy = -0.676907853930E+03 energy without entropy= -0.676907853930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.5476397E-03 (-0.8166026E-03) number of electron 560.0000035 magnetization augmentation part 35.1235135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 1.0407 free energy = -0.676908401569E+03 energy without entropy= -0.676908401569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9666957E-04 (-0.3386276E-04) number of electron 560.0000035 magnetization augmentation part 35.1235135 magnetization free energy = -0.676908304900E+03 energy without entropy= -0.676908304900E+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 -35.6652 2 -35.6652 3 -35.3426 4 -35.3426 5 -35.2231 6 -35.2231 7 -35.2231 8 -35.2231 9 -39.2860 10 -40.2535 11 -39.2248 12 -39.2248 13 -39.1533 14 -39.1533 15 -39.1533 16 -39.1533 17 -95.1264 18 -95.1264 19 -95.1264 20 -95.1264 21 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0.000000 -0.004889 2.07169 -0.00000 5.72504 0.013868 -0.000000 0.033579 16.97764 -0.00000 3.73454 -0.013868 0.000000 -0.033579 23.52988 6.33792 1.09892 -0.010135 0.001450 -0.000982 15.47693 6.33792 8.17823 0.010135 0.001450 0.000982 5.49819 1.77563 8.26945 0.010135 -0.001450 0.000982 13.55114 1.77563 1.19014 -0.010135 -0.001450 -0.000982 20.47005 3.75406 8.68822 -0.007825 0.006516 -0.034486 18.53676 3.75406 0.58893 0.007825 0.006516 0.034486 8.55802 4.35950 0.68014 0.007825 -0.006516 0.034486 10.49131 4.35950 8.77944 -0.007825 -0.006516 -0.034486 21.01295 4.27174 3.86260 0.008922 -0.002172 0.011120 17.99386 4.27174 5.41454 -0.008922 -0.002172 -0.011120 8.01512 3.84182 5.50576 -0.008922 0.002172 -0.011120 11.03421 3.84182 3.95382 0.008922 0.002172 0.011120 20.85370 5.08858 6.14579 0.014256 0.000778 -0.008083 18.15311 5.08858 3.13135 -0.014256 0.000778 0.008083 8.17437 3.02497 3.22257 -0.014256 -0.000778 0.008083 10.87496 3.02497 6.23701 0.014256 -0.000778 -0.008083 20.97094 6.67263 4.26738 0.009649 -0.011997 0.007595 18.03587 6.67263 5.00977 -0.009649 -0.011997 -0.007595 8.05713 1.44092 5.10099 -0.009649 0.011997 -0.007595 10.99220 1.44092 4.35859 0.009649 0.011997 0.007595 20.48042 1.37001 9.27720 -0.007566 -0.039485 -0.001946 18.52639 1.37001 -0.00005 0.007566 -0.039485 0.001946 8.54765 6.74354 0.09117 0.007566 0.039485 0.001946 10.50168 6.74354 9.36841 -0.007566 0.039485 -0.001946 21.44962 3.07437 1.37314 -0.008731 0.007497 0.033549 17.55719 3.07437 7.90401 0.008731 0.007497 -0.033549 7.57845 5.03918 7.99522 0.008731 -0.007497 -0.033549 11.47088 5.03918 1.46436 -0.008731 -0.007497 0.033549 22.90928 5.40352 4.89518 -0.034617 0.001030 0.006244 16.09753 5.40352 4.38197 0.034617 0.001030 -0.006244 6.11879 2.71004 4.47319 0.034617 -0.001030 -0.006244 12.93054 2.71004 4.98639 -0.034617 -0.001030 0.006244 3.41754 2.70182 0.10242 0.015417 -0.010533 0.003480 15.63178 2.70182 9.35717 -0.015417 -0.010533 -0.003480 25.61052 5.41174 9.26595 -0.015417 0.010533 -0.003480 13.39628 5.41174 0.01120 0.015417 0.010533 0.003480 0.97210 -0.00000 2.77467 0.017496 -0.000000 0.068899 18.07723 -0.00000 6.68491 -0.017496 0.000000 -0.068899 9.98003 -0.00000 6.73664 -0.041983 0.000000 -0.050697 9.06930 -0.00000 2.72294 0.041983 -0.000000 0.050697 3.64838 2.75821 6.16173 0.004347 0.022243 -0.006449 15.40095 2.75821 3.29785 -0.004347 0.022243 0.006449 25.37969 5.35535 3.20664 -0.004347 -0.022243 0.006449 13.62712 5.35535 6.07051 0.004347 -0.022243 -0.006449 20.48171 5.88328 1.54342 -0.024858 -0.020583 -0.008932 18.52510 5.88328 7.73373 0.024858 -0.020583 0.008932 8.54636 2.23028 7.82495 0.024858 0.020583 0.008932 10.50297 2.23028 1.63463 -0.024858 0.020583 -0.008932 19.70926 2.17549 6.29831 -0.004420 -0.020740 -0.006489 19.29755 2.17549 2.97884 0.004420 -0.020740 0.006489 9.31881 5.93806 3.07005 0.004420 0.020740 0.006489 9.73051 5.93806 6.38953 -0.004420 0.020740 -0.006489 3.67376 3.02801 3.21190 0.012355 0.006068 0.008179 15.37557 3.02801 6.24768 -0.012355 0.006068 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3.46723 0.001928 0.009784 -0.009591 13.05178 6.11121 5.80992 -0.001928 0.009784 0.009591 21.39527 5.85709 1.16446 0.013595 -0.003207 0.000465 17.61154 5.85709 8.11269 -0.013595 -0.003207 -0.000465 7.63280 2.25646 8.20391 -0.013595 0.003207 -0.000465 11.41653 2.25646 1.25568 0.013595 0.003207 0.000465 20.60967 6.33260 2.41172 -0.003097 -0.002317 0.025471 18.39714 6.33260 6.86543 0.003097 -0.002317 -0.025471 8.41840 1.78095 6.95664 0.003097 0.002317 -0.025471 10.63093 1.78095 2.50294 -0.003097 0.002317 0.025471 20.51730 1.74662 5.95406 0.003497 -0.001747 0.017757 18.48951 1.74662 3.32309 -0.003497 -0.001747 -0.017757 8.51077 6.36694 3.41431 -0.003497 0.001747 -0.017757 10.53855 6.36694 6.04527 0.003497 0.001747 0.017757 19.08752 1.44477 6.53814 -0.005683 0.005657 -0.009323 19.91929 1.44477 2.73901 0.005683 0.005657 0.009323 9.94055 6.66878 2.83023 0.005683 -0.005657 0.009323 9.10878 6.66878 6.62936 -0.005683 -0.005657 -0.009323 3.79579 2.05141 3.11940 0.007326 -0.009736 0.002072 15.25354 2.05141 6.34018 -0.007326 -0.009736 -0.002072 25.23228 6.06214 6.24896 -0.007326 0.009736 -0.002072 13.77453 6.06214 3.02818 0.007326 0.009736 0.002072 22.79073 3.22037 2.53752 -0.012950 0.000404 -0.004782 16.21608 3.22037 6.73963 0.012950 0.000404 0.004782 6.23734 4.89319 6.83085 0.012950 -0.000404 0.004782 12.81199 4.89319 2.62874 -0.012950 -0.000404 -0.004782 13.16692 -0.00000 7.73349 0.004403 0.000000 -0.004594 5.88241 -0.00000 1.72610 -0.004403 -0.000000 0.004594 12.24663 -0.00000 9.04164 -0.008871 -0.000000 0.019824 6.80270 -0.00000 0.41794 0.008871 0.000000 -0.019824 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9083048996 eV energy without entropy= -676.9083048996 energy(sigma->0) = -676.90830490 d Force = 0.1224276E-02[ 0.580E-03, 0.187E-02] d Energy = 0.1232318E-02-0.804E-05 d Force =-0.1178853E+01[-0.118E+01,-0.118E+01] d Ewald =-0.5962248E+00-0.583E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4628483E-04 (-0.5876892E-02) number of electron 560.0000036 magnetization augmentation part 35.1234966 magnetization free energy = -0.676908355284E+03 energy without entropy= -0.676908355284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.6824340E-04 (-0.1297225E-03) number of electron 560.0000036 magnetization augmentation part 35.1241094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 1.1492 free energy = -0.676908423528E+03 energy without entropy= -0.676908423528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1413489E-04 (-0.8700663E-05) number of electron 560.0000036 magnetization augmentation part 35.1241094 magnetization free energy = -0.676908409393E+03 energy without entropy= -0.676908409393E+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 -35.6655 2 -35.6655 3 -35.3422 4 -35.3422 5 -35.2224 6 -35.2224 7 -35.2224 8 -35.2224 9 -39.2880 10 -40.2548 11 -39.2225 12 -39.2225 13 -39.1530 14 -39.1530 15 -39.1530 16 -39.1530 17 -95.1283 18 -95.1283 19 -95.1283 20 -95.1283 21 -94.9892 22 -94.9892 23 -94.9892 24 -94.9892 25 -94.0085 26 -94.0085 27 -94.0323 28 -94.0323 29 -93.3680 30 -93.3680 31 -93.3680 32 -93.3680 33 -74.5504 34 -74.5504 35 -74.5504 36 -74.5504 37 -74.5607 38 -74.5607 39 -74.5607 40 -74.5607 41 -74.6585 42 -74.6585 43 -74.6585 44 -74.6585 45 -74.8096 46 -74.8096 47 -74.8096 48 -74.8096 49 -74.7410 50 -74.7410 51 -74.7410 52 -74.7410 53 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alpha+bet : -7.5525 Fermi energy: -0.2653145826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3817 2.00000 2 -28.3817 2.00000 3 -28.0721 2.00000 4 -28.0720 2.00000 5 -27.9472 2.00000 6 -27.9472 2.00000 7 -27.9410 2.00000 8 -27.9409 2.00000 9 -23.5151 2.00000 10 -23.5070 2.00000 11 -23.4564 2.00000 12 -23.4540 2.00000 13 -23.3868 2.00000 14 -23.3782 2.00000 15 -23.3317 2.00000 16 -23.3251 2.00000 17 -20.3654 2.00000 18 -20.3542 2.00000 19 -20.0259 2.00000 20 -20.0196 2.00000 21 -19.9969 2.00000 22 -19.9847 2.00000 23 -19.9396 2.00000 24 -19.9372 2.00000 25 -19.8478 2.00000 26 -19.8442 2.00000 27 -19.8082 2.00000 28 -19.7969 2.00000 29 -19.7483 2.00000 30 -19.7409 2.00000 31 -19.7348 2.00000 32 -19.7268 2.00000 33 -19.7166 2.00000 34 -19.6797 2.00000 35 -19.6271 2.00000 36 -19.6016 2.00000 37 -19.4618 2.00000 38 -19.4391 2.00000 39 -19.3510 2.00000 40 -19.3326 2.00000 41 -19.3194 2.00000 42 -19.3008 2.00000 43 -19.2974 2.00000 44 -19.2927 2.00000 45 -19.2820 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10.63097 1.78122 2.50301 -0.002263 0.001539 0.027251 20.51799 1.74643 5.95420 0.004775 -0.002018 0.017349 18.49006 1.74643 3.32251 -0.004775 -0.002018 -0.017349 8.51101 6.36712 3.41371 -0.004775 0.002018 -0.017349 10.53893 6.36712 6.04539 0.004775 0.002018 0.017349 19.08792 1.44470 6.53752 -0.004749 0.007098 -0.010246 19.92013 1.44470 2.73919 0.004749 0.007098 0.010246 9.94108 6.66885 2.83039 0.004749 -0.007098 0.010246 9.10886 6.66885 6.62871 -0.004749 -0.007098 -0.010246 3.79602 2.05150 3.11932 0.008537 -0.012443 0.002077 15.25392 2.05150 6.33979 -0.008537 -0.012443 -0.002077 25.23297 6.06205 6.24859 -0.008537 0.012443 -0.002077 13.77508 6.06205 3.02812 0.008537 0.012443 0.002077 22.79152 3.22022 2.53749 -0.011989 0.001324 -0.004392 16.21653 3.22022 6.73921 0.011989 0.001324 0.004392 6.23747 4.89333 6.83041 0.011989 -0.001324 0.004392 12.81247 4.89333 2.62869 -0.011989 -0.001324 -0.004392 13.16696 -0.00000 7.73308 0.007077 0.000000 -0.005277 5.88298 -0.00000 1.72602 -0.007077 -0.000000 0.005277 12.24678 -0.00000 9.04120 -0.008934 -0.000000 0.021550 6.80316 -0.00000 0.41790 0.008934 0.000000 -0.021550 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9084093929 eV energy without entropy= -676.9084093929 energy(sigma->0) = -676.90840939 d Force = 0.1421557E-03[ 0.384E-04, 0.246E-03] d Energy = 0.1044933E-03 0.377E-04 d Force =-0.5021341E+00[-0.503E+00,-0.502E+00] d Ewald =-0.2549555E+00-0.247E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9070865E-03 (-0.1041138E-01) number of electron 560.0000036 magnetization augmentation part 35.1231530 magnetization free energy = -0.676909330614E+03 energy without entropy= -0.676909330614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2019414E-03 (-0.2605085E-03) number of electron 560.0000036 magnetization augmentation part 35.1220532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 0.9788 free energy = -0.676909532556E+03 energy without entropy= -0.676909532556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2075665E-04 (-0.6514913E-05) number of electron 560.0000036 magnetization augmentation part 35.1220532 magnetization free energy = -0.676909511799E+03 energy without entropy= -0.676909511799E+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 -35.6665 2 -35.6665 3 -35.3426 4 -35.3426 5 -35.2230 6 -35.2230 7 -35.2230 8 -35.2230 9 -39.2884 10 -40.2530 11 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8.0272 0.00000 323 8.0609 0.00000 324 8.0635 0.00000 325 8.0960 0.00000 326 8.1300 0.00000 327 8.1311 0.00000 328 8.1762 0.00000 329 8.2339 0.00000 330 8.2829 0.00000 331 8.3152 0.00000 332 8.3159 0.00000 333 8.3424 0.00000 334 8.3591 0.00000 335 8.4301 0.00000 336 8.4418 0.00000 337 8.4886 0.00000 338 8.4973 0.00000 339 8.5013 0.00000 340 8.5266 0.00000 341 8.5562 0.00000 342 8.5602 0.00000 343 8.6066 0.00000 344 8.6127 0.00000 345 8.7005 0.00000 346 8.7027 0.00000 347 8.7435 0.00000 348 8.7591 0.00000 349 8.7759 0.00000 350 8.8450 0.00000 351 8.8525 0.00000 352 8.9310 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3827 2.00000 2 -28.3827 2.00000 3 -28.0724 2.00000 4 -28.0723 2.00000 5 -27.9479 2.00000 6 -27.9479 2.00000 7 -27.9416 2.00000 8 -27.9416 2.00000 9 -23.5165 2.00000 10 -23.5100 2.00000 11 -23.4596 2.00000 12 -23.4556 2.00000 13 -23.3832 2.00000 14 -23.3738 2.00000 15 -23.3274 2.00000 16 -23.3216 2.00000 17 -20.3689 2.00000 18 -20.3577 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entropy= -676.9095117990 energy(sigma->0) = -676.90951180 d Force = 0.1095587E-02[ 0.875E-03, 0.132E-02] d Energy = 0.1102406E-02-0.682E-05 d Force = 0.5970165E+00[ 0.596E+00, 0.598E+00] d Ewald = 0.3258349E+00 0.271E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001102 1 .order -0.001107 -0.001331 -0.000884 (g-gl).g = 0.468E-02 g.g = 0.586E-02 gl.gl = 0.543E-02 g(Force) = 0.568E-02 g(Stress)= 0.183E-03 ortho = 0.643E-04 gamma = 0.86299 trial = 0.22499 opt step = 0.66980 (harmonic = 0.66980) maximal distance =0.00454838 next E = -676.910390 (d E = -0.00198) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3409113E-04 (-0.4044291E-01) number of electron 560.0000037 magnetization augmentation part 35.1195678 magnetization free energy = -0.676909566647E+03 energy without entropy= -0.676909566647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7749787E-03 (-0.1002922E-02) number of electron 560.0000037 magnetization augmentation part 35.1175963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.676910341626E+03 energy without entropy= -0.676910341626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7931615E-04 (-0.2839291E-04) number of electron 560.0000037 magnetization augmentation part 35.1175963 magnetization free energy = -0.676910262309E+03 energy without entropy= -0.676910262309E+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 -35.6679 2 -35.6679 3 -35.3435 4 -35.3435 5 -35.2251 6 -35.2251 7 -35.2251 8 -35.2251 9 -39.2862 10 -40.2474 11 -39.2212 12 -39.2212 13 -39.1507 14 -39.1507 15 -39.1507 16 -39.1507 17 -95.1276 18 -95.1275 19 -95.1276 20 -95.1275 21 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2.05157 6.34005 -0.007408 0.009579 -0.005545 25.23454 6.06287 6.24943 -0.007408 -0.009579 -0.005545 13.77687 6.06287 3.02906 0.007408 -0.009579 0.005545 22.79315 3.22017 2.53878 0.011181 -0.001393 0.009606 16.21825 3.22017 6.73971 -0.011181 -0.001393 -0.009606 6.23848 4.89426 6.83033 -0.011181 0.001393 -0.009606 12.81338 4.89426 2.62940 0.011181 0.001393 0.009606 13.16746 -0.00000 7.73326 -0.019346 0.000000 -0.001955 5.88440 -0.00000 1.72646 0.019346 -0.000000 0.001955 12.24714 -0.00000 9.04224 -0.014621 0.000000 -0.023604 6.80472 -0.00000 0.41749 0.014621 -0.000000 0.023604 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9102623094 eV energy without entropy= -676.9102623094 energy(sigma->0) = -676.91026231 d Force = 0.7662583E-03[-0.198E-03, 0.173E-02] d Energy = 0.7505104E-03 0.157E-04 d Force = 0.1173539E+01[ 0.117E+01, 0.118E+01] d Ewald = 0.6375802E+00 0.536E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7403691E-03 (-0.7536793E-02) number of electron 560.0000038 magnetization augmentation part 35.1173990 magnetization free energy = -0.676911081995E+03 energy without entropy= -0.676911081995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1374756E-03 (-0.1734904E-03) number of electron 560.0000038 magnetization augmentation part 35.1171504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 0.9940 free energy = -0.676911219470E+03 energy without entropy= -0.676911219470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1079366E-04 (-0.3746004E-05) number of electron 560.0000038 magnetization augmentation part 35.1171504 magnetization free energy = -0.676911208677E+03 energy without entropy= -0.676911208677E+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 -35.6677 2 -35.6677 3 -35.3433 4 -35.3433 5 -35.2258 6 -35.2258 7 -35.2258 8 -35.2258 9 -39.2838 10 -40.2452 11 -39.2211 12 -39.2211 13 -39.1487 14 -39.1487 15 -39.1487 16 -39.1487 17 -95.1247 18 -95.1246 19 -95.1247 20 -95.1246 21 -94.9955 22 -94.9955 23 -94.9955 24 -94.9955 25 -94.0149 26 -94.0149 27 -94.0312 28 -94.0312 29 -93.3738 30 -93.3738 31 -93.3738 32 -93.3738 33 -74.5552 34 -74.5552 35 -74.5552 36 -74.5552 37 -74.5557 38 -74.5557 39 -74.5557 40 -74.5557 41 -74.6538 42 -74.6538 43 -74.6538 44 -74.6538 45 -74.8041 46 -74.8041 47 -74.8041 48 -74.8041 49 -74.7374 50 -74.7374 51 -74.7374 52 -74.7374 53 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-.107E-13 -.206E-10 -.488E-11 -.448E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40035 -0.00000 3.93571 -0.005639 -0.000000 0.004541 5.65123 -0.00000 5.52444 0.005639 0.000000 -0.004541 2.90721 -0.00000 8.90574 0.007442 -0.000000 0.014744 16.14438 -0.00000 0.55441 -0.007442 0.000000 -0.014744 23.02671 4.96712 7.95816 -0.005712 -0.002340 0.001884 15.98383 4.96712 1.32134 0.005712 -0.002340 -0.001884 6.00435 3.14770 1.41166 0.005712 0.002340 -0.001884 13.04723 3.14770 8.04848 -0.005712 0.002340 0.001884 9.52579 -0.00000 4.73007 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.53606 4.05741 4.77523 -0.000000 0.000000 0.000000 14.51553 4.05741 4.68491 -0.000000 0.000000 0.000000 19.75168 4.02522 2.21944 -0.000986 -0.001628 0.003825 19.25885 4.02522 7.06006 0.000986 -0.001628 -0.003825 9.27937 4.08960 7.15038 0.000986 0.001628 -0.003825 9.77221 4.08960 2.30976 -0.000986 0.001628 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1.78288 2.50545 -0.011837 0.026651 -0.020917 20.51987 1.74578 5.95812 0.015461 -0.010993 0.012484 18.49066 1.74578 3.32139 -0.015461 -0.010993 -0.012484 8.51119 6.36904 3.41171 -0.015461 0.010993 -0.012484 10.54039 6.36904 6.04844 0.015461 0.010993 0.012484 19.08813 1.44487 6.53710 -0.017023 -0.012441 -0.007038 19.92240 1.44487 2.74241 0.017023 -0.012441 0.007038 9.94293 6.66996 2.83273 0.017023 0.012441 0.007038 9.10866 6.66996 6.62742 -0.017023 0.012441 -0.007038 3.79733 2.05170 3.11987 0.006748 0.010445 0.005314 15.25425 2.05170 6.34027 -0.006748 0.010445 -0.005314 25.23373 6.06312 6.24995 -0.006748 -0.010445 -0.005314 13.77680 6.06312 3.02956 0.006748 -0.010445 0.005314 22.79260 3.22019 2.53952 0.009059 -0.001089 0.008384 16.21793 3.22019 6.73998 -0.009059 -0.001089 -0.008384 6.23846 4.89463 6.83030 -0.009059 0.001089 -0.008384 12.81312 4.89463 2.62984 0.009059 0.001089 0.008384 13.16687 -0.00000 7.73346 -0.023360 0.000000 -0.000865 5.88471 -0.00000 1.72669 0.023360 -0.000000 0.000865 12.24661 -0.00000 9.04251 -0.015246 0.000000 -0.020249 6.80497 -0.00000 0.41763 0.015246 -0.000000 0.020249 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9112086766 eV energy without entropy= -676.9112086766 energy(sigma->0) = -676.91120868 d Force = 0.9192284E-03[ 0.870E-03, 0.968E-03] d Energy = 0.9463672E-03-0.271E-04 d Force =-0.3749393E+00[-0.375E+00,-0.375E+00] d Ewald =-0.4642963E+00 0.894E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000946 1 .order -0.000962 -0.001015 -0.000910 (g-gl).g = 0.718E-02 g.g = 0.663E-02 gl.gl = 0.586E-02 g(Force) = 0.633E-02 g(Stress)= 0.303E-03 ortho =-0.465E-03 gamma = 1.22568 trial = 0.16749 opt step = 0.66997 (harmonic = 1.61472) maximal distance =0.00597322 next E = -676.915155 (d E = -0.00489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7292021E-03 (-0.6949681E-01) number of electron 560.0000044 magnetization augmentation part 35.1196688 magnetization free energy = -0.676911948672E+03 energy without entropy= -0.676911948672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1437397E-02 (-0.1711121E-02) number of electron 560.0000044 magnetization augmentation part 35.1186069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 0.9262 free energy = -0.676913386069E+03 energy without entropy= -0.676913386069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1058803E-03 (-0.3739328E-04) number of electron 560.0000044 magnetization augmentation part 35.1183341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 1.0423 2.0189 free energy = -0.676913280189E+03 energy without entropy= -0.676913280189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.2183732E-04 (-0.2565046E-04) number of electron 560.0000044 magnetization augmentation part 35.1183341 magnetization free energy = -0.676913258352E+03 energy without entropy= -0.676913258352E+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 -35.6672 2 -35.6672 3 -35.3422 4 -35.3422 5 -35.2257 6 -35.2257 7 -35.2257 8 -35.2257 9 -39.2821 10 -40.2473 11 -39.2232 12 -39.2232 13 -39.1451 14 -39.1451 15 -39.1451 16 -39.1451 17 -95.1187 18 -95.1187 19 -95.1187 20 -95.1187 21 -95.0013 22 -95.0013 23 -95.0013 24 -95.0013 25 -94.0159 26 -94.0159 27 -94.0321 28 -94.0321 29 -93.3742 30 -93.3742 31 -93.3742 32 -93.3742 33 -74.5559 34 -74.5559 35 -74.5559 36 -74.5559 37 -74.5508 38 -74.5508 39 -74.5508 40 -74.5508 41 -74.6499 42 -74.6500 43 -74.6499 44 -74.6500 45 -74.8018 46 -74.8018 47 -74.8018 48 -74.8018 49 -74.7410 50 -74.7410 51 -74.7410 52 -74.7410 53 -74.6263 54 -74.6262 55 -74.6263 56 -74.6262 57 -74.7065 58 -74.7065 59 -74.7065 60 -74.7065 61 -74.3102 62 -74.3102 63 -74.3102 64 -74.3102 65 -75.6672 66 -75.6672 67 -75.0036 68 -75.0036 69 -75.3443 70 -75.3443 71 -75.3443 72 -75.3443 73 -74.9793 74 -74.9793 75 -74.9793 76 -74.9793 77 -75.0352 78 -75.0352 79 -75.0352 80 -75.0352 81 -75.1921 82 -75.1921 83 -75.1921 84 -75.1921 85 -75.1001 86 -75.1001 87 -39.0884 88 -39.0884 89 -38.9597 90 -38.9597 91 -38.0354 92 -38.0354 93 -39.0630 94 -39.0630 95 -38.3882 96 -38.3882 97 -38.3882 98 -38.3882 99 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15.25272 2.05209 6.34092 -0.004979 0.011755 -0.003968 25.23130 6.06390 6.25149 -0.004979 -0.011755 -0.003968 13.77661 6.06390 3.03105 0.004979 -0.011755 0.003968 22.79093 3.22026 2.54175 0.002324 0.000053 0.003976 16.21698 3.22026 6.74079 -0.002324 0.000053 -0.003976 6.23840 4.89573 6.83022 -0.002324 -0.000053 -0.003976 12.81234 4.89573 2.63118 0.002324 -0.000053 0.003976 13.16510 -0.00000 7.73404 -0.035739 -0.000000 0.003237 5.88564 -0.00000 1.72735 0.035739 0.000000 -0.003237 12.24502 -0.00000 9.04332 -0.016003 0.000000 -0.009615 6.80572 -0.00000 0.41807 0.016003 -0.000000 0.009615 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9132583518 eV energy without entropy= -676.9132583518 energy(sigma->0) = -676.91325835 d Force = 0.1864244E-02[ 0.112E-02, 0.261E-02] d Energy = 0.2049675E-02-0.185E-03 d Force =-0.1128248E+01[-0.113E+01,-0.113E+01] d Ewald =-0.1396214E+01 0.268E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5137159E-02 (-0.2806385E+00) number of electron 560.0000056 magnetization augmentation part 35.1236238 magnetization free energy = -0.676908143030E+03 energy without entropy= -0.676908143030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5931982E-02 (-0.7033606E-02) number of electron 560.0000056 magnetization augmentation part 35.1214007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 0.9194 free energy = -0.676914075012E+03 energy without entropy= -0.676914075012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4400077E-03 (-0.1508504E-03) number of electron 560.0000056 magnetization augmentation part 35.1206530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 1.0396 2.0115 free energy = -0.676913635004E+03 energy without entropy= -0.676913635004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9371395E-04 (-0.1076605E-03) number of electron 560.0000056 magnetization augmentation part 35.1211042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 2.2884 0.9527 0.9527 free energy = -0.676913541290E+03 energy without entropy= -0.676913541290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.1038534E-05 (-0.1864187E-04) number of electron 560.0000056 magnetization augmentation part 35.1211042 magnetization free energy = -0.676913540251E+03 energy without entropy= -0.676913540251E+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 -35.6658 2 -35.6658 3 -35.3396 4 -35.3396 5 -35.2246 6 -35.2246 7 -35.2246 8 -35.2246 9 -39.2796 10 -40.2526 11 -39.2271 12 -39.2271 13 -39.1391 14 -39.1391 15 -39.1391 16 -39.1391 17 -95.1105 18 -95.1105 19 -95.1105 20 -95.1105 21 -95.0100 22 -95.0100 23 -95.0100 24 -95.0100 25 -94.0176 26 -94.0176 27 -94.0353 28 -94.0353 29 -93.3747 30 -93.3747 31 -93.3747 32 -93.3747 33 -74.5578 34 -74.5578 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0.811E+01 -.373E-03 -.146E-06 0.970E-03 ----------------------------------------------------------------------------------------------- 0.900E-10 -.270E-10 0.210E-10 -.703E-12 -.317E-12 0.185E-12 0.888E-14 -.191E-13 0.178E-14 0.125E-10 0.943E-12 0.326E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39585 -0.00000 3.94122 -0.005816 -0.000000 0.000556 5.65320 -0.00000 5.52268 0.005816 0.000000 -0.000556 2.91188 -0.00000 8.91125 0.012962 -0.000000 0.012190 16.13717 -0.00000 0.55264 -0.012962 0.000000 -0.012190 23.02055 4.96856 7.96497 -0.004874 -0.001653 -0.001826 15.98210 4.96856 1.32363 0.004874 -0.001653 0.001826 6.00530 3.14975 1.41128 0.004874 0.001653 0.001826 13.04375 3.14975 8.05262 -0.004874 0.001653 -0.001826 9.52453 -0.00000 4.73195 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.53612 4.05915 4.77577 -0.000000 0.000000 0.000000 14.51293 4.05915 4.68812 -0.000000 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0.004855 6.23827 4.89793 6.83005 0.010627 -0.002195 0.004855 12.81078 4.89793 2.63385 -0.010627 -0.002195 -0.004855 13.16156 -0.00000 7.73521 -0.060553 -0.000000 0.011068 5.88750 -0.00000 1.72869 0.060553 0.000000 -0.011068 12.24184 -0.00000 9.04495 -0.018050 -0.000000 0.010913 6.80721 -0.00000 0.41894 0.018050 0.000000 -0.010913 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9135402514 eV energy without entropy= -676.9135402514 energy(sigma->0) = -676.91354025 d Force = 0.8158677E-04[-0.207E-02, 0.224E-02] d Energy = 0.2818996E-03-0.200E-03 d Force =-0.2272139E+01[-0.228E+01,-0.226E+01] d Ewald =-0.2807513E+01 0.535E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8130182E-03 (-0.7144533E-01) number of electron 560.0000050 magnetization augmentation part 35.1185391 magnetization free energy = -0.676912728272E+03 energy without entropy= -0.676912728272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1462448E-02 (-0.1759276E-02) number of electron 560.0000050 magnetization augmentation part 35.1196930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 0.8934 free energy = -0.676914190719E+03 energy without entropy= -0.676914190719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1248517E-03 (-0.4036344E-04) number of electron 560.0000050 magnetization augmentation part 35.1198552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 1.0525 1.9652 free energy = -0.676914065868E+03 energy without entropy= -0.676914065868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.3260473E-04 (-0.2867672E-04) number of electron 560.0000050 magnetization augmentation part 35.1198552 magnetization free energy = -0.676914033263E+03 energy without entropy= -0.676914033263E+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 -35.6657 2 -35.6657 3 -35.3413 4 -35.3413 5 -35.2252 6 -35.2252 7 -35.2252 8 -35.2252 9 -39.2789 10 -40.2526 11 -39.2251 12 -39.2251 13 -39.1412 14 -39.1412 15 -39.1412 16 -39.1412 17 -95.1159 18 -95.1159 19 -95.1159 20 -95.1159 21 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0.000000 -0.007189 2.08015 -0.00000 5.73970 0.012843 -0.000000 0.030391 16.96975 -0.00000 3.72293 -0.012843 0.000000 -0.030391 23.52414 6.34054 1.10556 -0.007732 0.003773 -0.001822 15.48117 6.34054 8.17998 0.007732 0.003773 0.001822 5.50347 1.77659 8.26853 0.007732 -0.003773 0.001822 13.54644 1.77659 1.19410 -0.007732 -0.003773 -0.001822 20.47055 3.75166 8.68566 0.054268 -0.070184 0.052443 18.53476 3.75166 0.59988 -0.054268 -0.070184 -0.052443 8.55706 4.36547 0.68843 -0.054268 0.070184 -0.052443 10.49285 4.36547 8.77421 0.054268 0.070184 0.052443 21.01209 4.27283 3.86973 -0.000371 -0.051671 -0.028485 17.99322 4.27283 5.41581 0.000371 -0.051671 0.028485 8.01552 3.84430 5.50435 0.000371 0.051671 0.028485 11.03439 3.84430 3.95828 -0.000371 0.051671 -0.028485 20.85373 5.08934 6.15049 -0.017417 -0.011725 0.056441 18.15158 5.08934 3.13505 0.017417 -0.011725 -0.056441 8.17387 3.02780 3.22360 0.017417 0.011725 -0.056441 10.87603 3.02780 6.23904 -0.017417 0.011725 0.056441 20.96953 6.67137 4.27231 -0.009466 0.044175 -0.004113 18.03578 6.67137 5.01323 0.009466 0.044175 0.004113 8.05808 1.44576 5.10178 0.009466 -0.044175 0.004113 10.99183 1.44576 4.36085 -0.009466 -0.044175 -0.004113 20.48082 1.36718 9.28242 0.040521 0.043880 0.021231 18.52449 1.36718 0.00312 -0.040521 0.043880 -0.021231 8.54679 6.74995 0.09167 -0.040521 -0.043880 -0.021231 10.50312 6.74995 9.37097 0.040521 -0.043880 0.021231 21.44601 3.07838 1.37850 0.042321 -0.027280 -0.064067 17.55930 3.07838 7.90704 -0.042321 -0.027280 0.064067 7.58160 5.03875 7.99559 -0.042321 0.027280 0.064067 11.46831 5.03875 1.46705 0.042321 0.027280 -0.064067 22.90600 5.40520 4.90168 0.085673 -0.005480 0.007856 16.09931 5.40520 4.38385 -0.085673 -0.005480 -0.007856 6.12161 2.71194 4.47240 -0.085673 0.005480 -0.007856 12.92830 2.71194 4.99023 0.085673 0.005480 0.007856 3.41973 2.70141 0.10383 -0.072445 -0.010481 0.003331 15.63018 2.70141 9.35880 0.072445 -0.010481 -0.003331 25.60788 5.41572 9.27025 0.072445 0.010481 -0.003331 13.39743 5.41572 0.01529 -0.072445 0.010481 0.003331 0.97810 -0.00000 2.78717 -0.119847 -0.000000 0.087099 18.07180 -0.00000 6.67546 0.119847 0.000000 -0.087099 9.97833 -0.00000 6.73358 0.068500 -0.000000 0.048580 9.07157 -0.00000 2.72905 -0.068500 0.000000 -0.048580 3.65224 2.76092 6.16303 0.032701 -0.015423 0.040512 15.39767 2.76092 3.29960 -0.032701 -0.015423 -0.040512 25.37537 5.35621 3.21105 -0.032701 0.015423 -0.040512 13.62994 5.35621 6.07448 0.032701 0.015423 0.040512 20.47798 5.88258 1.54991 -0.002559 -0.006138 0.015257 18.52733 5.88258 7.73563 0.002559 -0.006138 -0.015257 8.54962 2.23455 7.82417 0.002559 0.006138 -0.015257 10.50028 2.23455 1.63846 -0.002559 0.006138 0.015257 19.70717 2.17386 6.29993 -0.002335 0.009961 -0.007755 19.29814 2.17386 2.98561 0.002335 0.009961 0.007755 9.32044 5.94327 3.07416 0.002335 -0.009961 0.007755 9.72947 5.94327 6.38848 -0.002335 -0.009961 -0.007755 3.67545 3.02956 3.21225 0.002760 -0.020794 -0.002135 15.37446 3.02956 6.25038 -0.002760 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3.46834 -0.005295 -0.003044 -0.010254 13.05455 6.11361 5.81720 0.005295 -0.003044 0.010254 21.39299 5.85807 1.17299 -0.007217 -0.003233 0.007687 17.61232 5.85807 8.11255 0.007217 -0.003233 -0.007687 7.63461 2.25906 8.20110 0.007217 0.003233 -0.007687 11.41529 2.25906 1.26153 -0.007217 0.003233 0.007687 20.60422 6.33076 2.42003 -0.007353 -0.013961 -0.003090 18.40109 6.33076 6.86551 0.007353 -0.013961 0.003090 8.42339 1.78637 6.95405 0.007353 0.013961 0.003090 10.62651 1.78637 2.50858 -0.007353 0.013961 -0.003090 20.51856 1.74461 5.96519 0.014279 -0.013416 0.012836 18.48675 1.74461 3.32035 -0.014279 -0.013416 -0.012836 8.50905 6.37252 3.40890 -0.014279 0.013416 -0.012836 10.54085 6.37252 6.05373 0.014279 0.013416 0.012836 19.08366 1.44476 6.53730 -0.018175 -0.016745 -0.009581 19.92164 1.44476 2.74824 0.018175 -0.016745 0.009581 9.94394 6.67237 2.83678 0.018175 0.016745 0.009581 9.10596 6.67237 6.62585 -0.018175 0.016745 -0.009581 3.79871 2.05247 3.12107 0.003461 0.013944 0.002672 15.25120 2.05247 6.34156 -0.003461 0.013944 -0.002672 25.22890 6.06466 6.25302 -0.003461 -0.013944 -0.002672 13.77641 6.06466 3.03252 0.003461 -0.013944 0.002672 22.78927 3.22032 2.54395 -0.003888 0.001158 -0.000171 16.21603 3.22032 6.74159 0.003888 0.001158 0.000171 6.23833 4.89681 6.83014 0.003888 -0.001158 0.000171 12.81157 4.89681 2.63250 -0.003888 -0.001158 -0.000171 13.16335 -0.00000 7.73462 -0.048486 -0.000000 0.006973 5.88656 -0.00000 1.72801 0.048486 0.000000 -0.006973 12.24345 -0.00000 9.04413 -0.017802 -0.000000 -0.000199 6.80646 -0.00000 0.41850 0.017802 0.000000 0.000199 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9140332630 eV energy without entropy= -676.9140332630 energy(sigma->0) = -676.91403326 d Force = 0.2654056E-03[-0.517E-03, 0.105E-02] d Energy = 0.4930115E-03-0.228E-03 d Force = 0.1151191E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1421361E+01-0.270E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9293340E-03 (-0.5894145E-02) number of electron 560.0000053 magnetization augmentation part 35.1206363 magnetization free energy = -0.676914995202E+03 energy without entropy= -0.676914995202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1206711E-03 (-0.1384519E-03) number of electron 560.0000053 magnetization augmentation part 35.1202080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7454 0.7454 free energy = -0.676915115873E+03 energy without entropy= -0.676915115873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9442985E-05 (-0.2306687E-05) number of electron 560.0000053 magnetization augmentation part 35.1202080 magnetization free energy = -0.676915106430E+03 energy without entropy= -0.676915106430E+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 -35.6657 2 -35.6657 3 -35.3409 4 -35.3409 5 -35.2252 6 -35.2252 7 -35.2252 8 -35.2252 9 -39.2801 10 -40.2521 11 -39.2249 12 -39.2250 13 -39.1416 14 -39.1416 15 -39.1416 16 -39.1416 17 -95.1153 18 -95.1153 19 -95.1153 20 -95.1153 21 -95.0053 22 -95.0053 23 -95.0053 24 -95.0053 25 -94.0173 26 -94.0173 27 -94.0351 28 -94.0351 29 -93.3742 30 -93.3742 31 -93.3742 32 -93.3742 33 -74.5588 34 -74.5588 35 -74.5588 36 -74.5588 37 -74.5503 38 -74.5503 39 -74.5503 40 -74.5503 41 -74.6474 42 -74.6474 43 -74.6474 44 -74.6474 45 -74.7974 46 -74.7974 47 -74.7974 48 -74.7974 49 -74.7496 50 -74.7496 51 -74.7496 52 -74.7496 53 -74.6304 54 -74.6303 55 -74.6304 56 -74.6303 57 -74.7009 58 -74.7009 59 -74.7009 60 -74.7009 61 -74.3100 62 -74.3099 63 -74.3100 64 -74.3099 65 -75.6687 66 -75.6687 67 -75.0042 68 -75.0042 69 -75.3430 70 -75.3431 71 -75.3430 72 -75.3431 73 -74.9765 74 -74.9765 75 -74.9765 76 -74.9765 77 -75.0353 78 -75.0353 79 -75.0353 80 -75.0353 81 -75.1945 82 -75.1945 83 -75.1945 84 -75.1945 85 -75.1018 86 -75.1018 87 -39.1084 88 -39.1084 89 -38.9607 90 -38.9607 91 -38.0344 92 -38.0344 93 -39.0647 94 -39.0647 95 -38.3855 96 -38.3855 97 -38.3855 98 -38.3855 99 -38.9780 100 -38.9778 101 -38.9780 102 -38.9778 103 -38.3524 104 -38.3526 105 -38.3524 106 -38.3526 107 -38.6237 108 -38.6237 109 -38.6237 110 -38.6237 111 -38.8245 112 -38.8246 113 -38.8245 114 -38.8246 115 -38.4876 116 -38.4874 117 -38.4876 118 -38.4874 119 -38.7241 120 -38.7242 121 -38.7241 122 -38.7242 123 -38.3807 124 -38.3803 125 -38.3807 126 -38.3803 127 -38.5687 128 -38.5687 129 -38.7376 130 -38.7376 E-fermi : -0.2659 XC(G=0): -8.4293 alpha+bet : -7.5514 Fermi energy: -0.2659021465 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3819 2.00000 2 -28.3818 2.00000 3 -28.0711 2.00000 4 -28.0711 2.00000 5 -27.9502 2.00000 6 -27.9502 2.00000 7 -27.9439 2.00000 8 -27.9439 2.00000 9 -23.5299 2.00000 10 -23.5220 2.00000 11 -23.4718 2.00000 12 -23.4696 2.00000 13 -23.3678 2.00000 14 -23.3589 2.00000 15 -23.3125 2.00000 16 -23.3058 2.00000 17 -20.3908 2.00000 18 -20.3799 2.00000 19 -20.0175 2.00000 20 -20.0115 2.00000 21 -19.9846 2.00000 22 -19.9721 2.00000 23 -19.9268 2.00000 24 -19.9244 2.00000 25 -19.8487 2.00000 26 -19.8451 2.00000 27 -19.8042 2.00000 28 -19.7934 2.00000 29 -19.7375 2.00000 30 -19.7330 2.00000 31 -19.7328 2.00000 32 -19.7183 2.00000 33 -19.7086 2.00000 34 -19.6816 2.00000 35 -19.6354 2.00000 36 -19.6089 2.00000 37 -19.4511 2.00000 38 -19.4267 2.00000 39 -19.3492 2.00000 40 -19.3380 2.00000 41 -19.3145 2.00000 42 -19.3011 2.00000 43 -19.2972 2.00000 44 -19.2929 2.00000 45 -19.2862 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0.035787 20.47746 5.88255 1.55050 -0.005257 -0.006178 0.010027 18.52720 5.88255 7.73569 0.005257 -0.006178 -0.010027 8.54971 2.23489 7.82404 0.005257 0.006178 -0.010027 10.49997 2.23489 1.63885 -0.005257 0.006178 0.010027 19.70672 2.17378 6.30003 0.000046 0.008536 -0.006005 19.29794 2.17378 2.98616 -0.000046 0.008536 0.006005 9.32045 5.94366 3.07451 -0.000046 -0.008536 0.006005 9.72923 5.94366 6.38838 0.000046 -0.008536 -0.006005 3.67548 3.02960 3.21225 0.003512 -0.016578 0.000549 15.37420 3.02960 6.25064 -0.003512 -0.016578 -0.000549 25.35168 5.08783 6.16229 -0.003512 0.016578 -0.000549 13.65297 5.08783 3.12389 0.003512 0.016578 0.000549 12.22481 -0.00000 8.06243 0.028299 0.000000 -0.007753 6.82487 -0.00000 1.40046 -0.028299 -0.000000 0.007753 1.86704 -0.00000 2.36051 0.123258 0.000000 -0.025244 17.18264 -0.00000 7.10238 -0.123258 -0.000000 0.025244 1.23320 -0.00000 3.75184 0.012154 -0.000000 0.028997 17.81648 -0.00000 5.71105 -0.012154 0.000000 -0.028997 10.88982 -0.00000 7.15629 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1.78689 2.50895 -0.006206 0.010695 0.000558 20.51845 1.74441 5.96611 0.011844 -0.012346 0.014003 18.48621 1.74441 3.32008 -0.011844 -0.012346 -0.014003 8.50872 6.37303 3.40843 -0.011844 0.012346 -0.014003 10.54096 6.37303 6.05446 0.011844 0.012346 0.014003 19.08301 1.44469 6.53721 -0.016357 -0.015467 -0.010200 19.92164 1.44469 2.74897 0.016357 -0.015467 0.010200 9.94415 6.67275 2.83733 0.016357 0.015467 0.010200 9.10553 6.67275 6.62556 -0.016357 0.015467 -0.010200 3.79890 2.05262 3.12122 0.003196 0.009996 0.001772 15.25078 2.05262 6.34167 -0.003196 0.009996 -0.001772 25.22826 6.06482 6.25331 -0.003196 -0.009996 -0.001772 13.77639 6.06482 3.03287 0.003196 -0.009996 0.001772 22.78886 3.22033 2.54445 -0.004630 0.000855 -0.001102 16.21580 3.22033 6.74174 0.004630 0.000855 0.001102 6.23831 4.89711 6.83009 0.004630 -0.000855 0.001102 12.81137 4.89711 2.63280 -0.004630 -0.000855 -0.001102 13.16271 -0.00000 7.73474 -0.044333 -0.000000 0.006586 5.88697 -0.00000 1.72815 0.044333 0.000000 -0.006586 12.24294 -0.00000 9.04430 -0.016537 -0.000000 0.001454 6.80674 -0.00000 0.41859 0.016537 0.000000 -0.001454 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9151064298 eV energy without entropy= -676.9151064298 energy(sigma->0) = -676.91510643 d Force = 0.1119392E-02[ 0.104E-02, 0.120E-02] d Energy = 0.1073167E-02 0.462E-04 d Force =-0.5008487E+00[-0.501E+00,-0.501E+00] d Ewald =-0.5897908E+00 0.889E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001073 1 .order -0.001107 -0.001180 -0.001034 (g-gl).g = 0.152E-01 g.g = 0.174E-01 gl.gl = 0.663E-02 g(Force) = 0.174E-01 g(Stress)= 0.519E-04 ortho = 0.882E-03 gamma = 2.29914 trial = 0.06060 opt step = 0.24239 (harmonic = 0.49144) maximal distance =0.00532385 next E = -676.918817 (d E = -0.00478) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1721904E-02 (-0.5310159E-01) number of electron 560.0000061 magnetization augmentation part 35.1232596 magnetization free energy = -0.676916837777E+03 energy without entropy= -0.676916837777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1050864E-02 (-0.1242550E-02) number of electron 560.0000061 magnetization augmentation part 35.1217857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 0.7849 free energy = -0.676917888640E+03 energy without entropy= -0.676917888640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6705177E-04 (-0.2601169E-04) number of electron 560.0000061 magnetization augmentation part 35.1217857 magnetization free energy = -0.676917821589E+03 energy without entropy= -0.676917821589E+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 -35.6652 2 -35.6652 3 -35.3389 4 -35.3389 5 -35.2246 6 -35.2246 7 -35.2246 8 -35.2246 9 -39.2839 10 -40.2526 11 -39.2242 12 -39.2243 13 -39.1423 14 -39.1423 15 -39.1423 16 -39.1423 17 -95.1167 18 -95.1167 19 -95.1167 20 -95.1167 21 -95.0052 22 -95.0052 23 -95.0052 24 -95.0052 25 -94.0169 26 -94.0169 27 -94.0361 28 -94.0361 29 -93.3736 30 -93.3736 31 -93.3736 32 -93.3736 33 -74.5634 34 -74.5634 35 -74.5634 36 -74.5634 37 -74.5558 38 -74.5558 39 -74.5558 40 -74.5558 41 -74.6495 42 -74.6495 43 -74.6495 44 -74.6495 45 -74.8026 46 -74.8026 47 -74.8026 48 -74.8026 49 -74.7494 50 -74.7495 51 -74.7494 52 -74.7495 53 -74.6318 54 -74.6318 55 -74.6318 56 -74.6318 57 -74.6944 58 -74.6944 59 -74.6944 60 -74.6944 61 -74.3040 62 -74.3040 63 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2.00000 252 -1.2642 2.00000 253 -1.2477 2.00000 254 -1.2394 2.00000 255 -1.2256 2.00000 256 -1.2029 2.00000 257 -1.1515 2.00000 258 -1.1453 2.00000 259 -1.1422 2.00000 260 -1.1134 2.00000 261 -1.1009 2.00000 262 -1.0883 2.00000 263 -1.0877 2.00000 264 -1.0792 2.00000 265 -1.0211 2.00000 266 -1.0203 2.00000 267 -0.9962 2.00000 268 -0.9884 2.00000 269 -0.9636 2.00000 270 -0.9544 2.00000 271 -0.9530 2.00000 272 -0.9455 2.00000 273 -0.9170 2.00000 274 -0.8874 2.00000 275 -0.8411 2.00000 276 -0.8269 2.00000 277 -0.8235 2.00000 278 -0.7889 2.00000 279 -0.6230 2.00000 280 -0.6094 2.00000 281 4.2578 0.00000 282 5.3822 0.00000 283 5.4770 0.00000 284 5.9315 0.00000 285 6.0115 0.00000 286 6.1167 0.00000 287 6.1749 0.00000 288 6.2757 0.00000 289 6.4027 0.00000 290 6.4028 0.00000 291 6.6715 0.00000 292 6.7065 0.00000 293 6.7193 0.00000 294 6.8348 0.00000 295 6.8770 0.00000 296 6.9504 0.00000 297 7.0747 0.00000 298 7.0941 0.00000 299 7.1170 0.00000 300 7.2707 0.00000 301 7.3529 0.00000 302 7.3544 0.00000 303 7.3555 0.00000 304 7.3923 0.00000 305 7.4459 0.00000 306 7.4545 0.00000 307 7.4888 0.00000 308 7.5066 0.00000 309 7.5476 0.00000 310 7.6599 0.00000 311 7.6845 0.00000 312 7.7178 0.00000 313 7.8038 0.00000 314 7.8370 0.00000 315 7.8546 0.00000 316 7.8592 0.00000 317 7.8774 0.00000 318 7.9136 0.00000 319 7.9152 0.00000 320 7.9533 0.00000 321 7.9570 0.00000 322 8.0339 0.00000 323 8.0581 0.00000 324 8.0667 0.00000 325 8.0923 0.00000 326 8.1294 0.00000 327 8.1296 0.00000 328 8.1814 0.00000 329 8.2331 0.00000 330 8.2939 0.00000 331 8.3210 0.00000 332 8.3237 0.00000 333 8.3533 0.00000 334 8.3601 0.00000 335 8.4254 0.00000 336 8.4402 0.00000 337 8.4841 0.00000 338 8.5045 0.00000 339 8.5075 0.00000 340 8.5374 0.00000 341 8.5482 0.00000 342 8.5592 0.00000 343 8.6047 0.00000 344 8.6134 0.00000 345 8.6972 0.00000 346 8.7069 0.00000 347 8.7328 0.00000 348 8.7427 0.00000 349 8.7597 0.00000 350 8.8494 0.00000 351 8.8506 0.00000 352 8.9169 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. 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6.80757 -0.00000 0.41885 0.014055 0.000000 -0.006006 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9178215886 eV energy without entropy= -676.9178215886 energy(sigma->0) = -676.91782159 d Force = 0.2749073E-02[ 0.237E-02, 0.313E-02] d Energy = 0.2715159E-02 0.339E-04 d Force =-0.1500948E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1767470E+01 0.267E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6927549E-03 (-0.2121339E+00) number of electron 560.0000071 magnetization augmentation part 35.1280407 magnetization free energy = -0.676917195885E+03 energy without entropy= -0.676917195885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4110162E-02 (-0.4915141E-02) number of electron 560.0000071 magnetization augmentation part 35.1251307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7895 0.7895 free energy = -0.676921306047E+03 energy without entropy= -0.676921306047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2622852E-03 (-0.1118472E-03) number of electron 560.0000071 magnetization augmentation part 35.1247740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 1.1085 1.4995 free energy = -0.676921043762E+03 energy without entropy= -0.676921043762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9422368E-04 (-0.7139011E-04) number of electron 560.0000071 magnetization augmentation part 35.1247740 magnetization free energy = -0.676920949538E+03 energy without entropy= -0.676920949538E+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 -35.6632 2 -35.6632 3 -35.3308 4 -35.3308 5 -35.2214 6 -35.2214 7 -35.2214 8 -35.2214 9 -39.2963 10 -40.2541 11 -39.2219 12 -39.2219 13 -39.1437 14 -39.1437 15 -39.1437 16 -39.1437 17 -95.1220 18 -95.1220 19 -95.1220 20 -95.1220 21 -95.0013 22 -95.0014 23 -95.0013 24 -95.0014 25 -94.0160 26 -94.0160 27 -94.0356 28 -94.0356 29 -93.3698 30 -93.3698 31 -93.3698 32 -93.3698 33 -74.5706 34 -74.5706 35 -74.5706 36 -74.5706 37 -74.5615 38 -74.5615 39 -74.5615 40 -74.5615 41 -74.6522 42 -74.6522 43 -74.6522 44 -74.6522 45 -74.8159 46 -74.8159 47 -74.8159 48 -74.8159 49 -74.7449 50 -74.7449 51 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-.131E-13 0.355E-14 -.914E-11 -.677E-11 -.109E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39325 -0.00000 3.94385 0.000709 0.000000 -0.001377 5.65441 -0.00000 5.52136 -0.000709 -0.000000 0.001377 2.91457 -0.00000 8.91483 0.012972 -0.000000 0.013921 16.13309 -0.00000 0.55038 -0.012972 0.000000 -0.013921 23.01709 4.96926 7.96784 0.001068 -0.001962 -0.001676 15.98167 4.96926 1.32416 -0.001068 -0.001962 0.001676 6.00612 3.15094 1.41077 -0.001068 0.001962 0.001676 13.04154 3.15094 8.05444 0.001068 0.001962 -0.001676 9.52383 -0.00000 4.73261 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.53606 4.06010 4.77591 0.000000 0.000000 0.000000 14.51161 4.06010 4.68930 0.000000 0.000000 0.000000 19.74535 4.02402 2.22861 -0.003205 -0.000955 0.012331 19.25342 4.02402 7.06339 0.003205 -0.000955 -0.012331 9.27787 4.09618 7.14999 0.003205 0.000955 -0.012331 9.76980 4.09618 2.31522 -0.003205 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0.000000 -0.001592 12.23842 -0.00000 9.04585 -0.009721 -0.000000 0.016683 6.80924 -0.00000 0.41936 0.009721 0.000000 -0.016683 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9209495382 eV energy without entropy= -676.9209495382 energy(sigma->0) = -676.92094954 d Force = 0.2921261E-02[ 0.111E-02, 0.474E-02] d Energy = 0.3127950E-02-0.207E-03 d Force =-0.2994686E+01[-0.299E+01,-0.300E+01] d Ewald =-0.3526278E+01 0.532E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8964372E-04 (-0.1935291E-01) number of electron 560.0000073 magnetization augmentation part 35.1271753 magnetization free energy = -0.676920954118E+03 energy without entropy= -0.676920954118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3791820E-03 (-0.4726394E-03) number of electron 560.0000073 magnetization augmentation part 35.1261549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 0.8389 free energy = -0.676921333300E+03 energy without entropy= -0.676921333300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2275703E-04 (-0.9880497E-05) number of electron 560.0000073 magnetization augmentation part 35.1261549 magnetization free energy = -0.676921310543E+03 energy without entropy= -0.676921310543E+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 -35.6627 2 -35.6627 3 -35.3277 4 -35.3277 5 -35.2201 6 -35.2201 7 -35.2201 8 -35.2201 9 -39.3010 10 -40.2542 11 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-0.008119 15.24622 2.05418 6.34275 -0.002261 -0.028899 0.008119 25.22138 6.06658 6.25649 -0.002261 0.028899 0.008119 13.77620 6.06658 3.03667 0.002261 0.028899 -0.008119 22.78436 3.22049 2.54984 -0.010222 -0.003184 -0.011192 16.21322 3.22049 6.74332 0.010222 -0.003184 0.011192 6.23806 4.90027 6.82958 0.010222 0.003184 0.011192 12.80920 4.90027 2.63610 -0.010222 0.003184 -0.011192 13.15588 -0.00000 7.73606 0.001230 -0.000000 0.000308 5.89138 -0.00000 1.72961 -0.001230 0.000000 -0.000308 12.23751 -0.00000 9.04616 -0.008625 -0.000000 0.019771 6.80975 -0.00000 0.41952 0.008625 0.000000 -0.019771 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9213105431 eV energy without entropy= -676.9213105431 energy(sigma->0) = -676.92131054 d Force = 0.2924046E-03[ 0.252E-03, 0.333E-03] d Energy = 0.3610049E-03-0.686E-04 d Force =-0.8996231E+00[-0.899E+00,-0.900E+00] d Ewald =-0.1059241E+01 0.160E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1521968E-02 (-0.4932270E-01) number of electron 560.0000073 magnetization augmentation part 35.1297340 magnetization free energy = -0.676922855269E+03 energy without entropy= -0.676922855269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9873845E-03 (-0.1246334E-02) number of electron 560.0000073 magnetization augmentation part 35.1243618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.676923842653E+03 energy without entropy= -0.676923842653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9196895E-04 (-0.2947032E-04) number of electron 560.0000073 magnetization augmentation part 35.1243618 magnetization free energy = -0.676923750684E+03 energy without entropy= -0.676923750684E+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 -35.6643 2 -35.6643 3 -35.3280 4 -35.3280 5 -35.2222 6 -35.2222 7 -35.2222 8 -35.2222 9 -39.3014 10 -40.2560 11 -39.2225 12 -39.2225 13 -39.1447 14 -39.1447 15 -39.1447 16 -39.1447 17 -95.1279 18 -95.1278 19 -95.1279 20 -95.1278 21 -95.0016 22 -95.0016 23 -95.0016 24 -95.0016 25 -94.0181 26 -94.0181 27 -94.0375 28 -94.0375 29 -93.3706 30 -93.3706 31 -93.3706 32 -93.3706 33 -74.5705 34 -74.5705 35 -74.5705 36 -74.5705 37 -74.5723 38 -74.5724 39 -74.5723 40 -74.5724 41 -74.6587 42 -74.6587 43 -74.6587 44 -74.6587 45 -74.8190 46 -74.8190 47 -74.8190 48 -74.8190 49 -74.7445 50 -74.7445 51 -74.7445 52 -74.7445 53 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alpha+bet : -7.5498 Fermi energy: -0.2649637153 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3804 2.00000 2 -28.3804 2.00000 3 -28.0585 2.00000 4 -28.0584 2.00000 5 -27.9471 2.00000 6 -27.9471 2.00000 7 -27.9409 2.00000 8 -27.9408 2.00000 9 -23.5268 2.00000 10 -23.5190 2.00000 11 -23.4681 2.00000 12 -23.4658 2.00000 13 -23.3861 2.00000 14 -23.3773 2.00000 15 -23.3311 2.00000 16 -23.3244 2.00000 17 -20.3727 2.00000 18 -20.3613 2.00000 19 -20.0241 2.00000 20 -20.0156 2.00000 21 -20.0041 2.00000 22 -19.9935 2.00000 23 -19.9314 2.00000 24 -19.9289 2.00000 25 -19.8539 2.00000 26 -19.8500 2.00000 27 -19.8092 2.00000 28 -19.7984 2.00000 29 -19.7471 2.00000 30 -19.7428 2.00000 31 -19.7309 2.00000 32 -19.7272 2.00000 33 -19.7122 2.00000 34 -19.6752 2.00000 35 -19.6237 2.00000 36 -19.5978 2.00000 37 -19.4693 2.00000 38 -19.4477 2.00000 39 -19.3590 2.00000 40 -19.3417 2.00000 41 -19.3241 2.00000 42 -19.3100 2.00000 43 -19.3042 2.00000 44 -19.3014 2.00000 45 -19.2868 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-.207E-11 0.843E-11 0.865E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39224 -0.00000 3.94620 0.001947 0.000000 -0.004058 5.65560 -0.00000 5.52093 -0.001947 -0.000000 0.004058 2.91683 -0.00000 8.91789 0.012165 -0.000000 0.012187 16.13101 -0.00000 0.54924 -0.012165 0.000000 -0.012187 23.01604 4.96993 7.97083 0.001935 -0.001851 -0.002284 15.98210 4.96993 1.32503 -0.001935 -0.001851 0.002284 6.00695 3.15189 1.41067 -0.001935 0.001851 0.002284 13.04089 3.15189 8.05647 0.001935 0.001851 -0.002284 9.52392 -0.00000 4.73357 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.53634 4.06091 4.77638 -0.000000 0.000000 0.000000 14.51149 4.06091 4.69075 -0.000000 0.000000 0.000000 19.74488 4.02384 2.23134 -0.003899 -0.006187 0.005196 19.25325 4.02384 7.06453 0.003899 -0.006187 -0.005196 9.27810 4.09797 7.15016 0.003899 0.006187 -0.005196 9.76973 4.09797 2.31698 -0.003899 0.006187 0.005196 21.41230 5.33494 4.80863 0.063500 -0.012730 0.024377 17.58584 5.33494 4.48724 -0.063500 -0.012730 -0.024377 7.61069 2.78688 4.57287 -0.063500 0.012730 -0.024377 11.43715 2.78688 4.89426 0.063500 0.012730 0.024377 17.10110 2.73764 9.29806 -0.047000 -0.032505 -0.006901 21.89703 2.73764 -0.00219 0.047000 -0.032505 0.006901 11.92188 5.38417 0.08344 0.047000 0.032505 0.006901 7.12595 5.38417 9.38369 -0.047000 0.032505 -0.006901 4.07981 -0.00000 2.59215 0.001121 -0.000000 0.011169 14.96803 -0.00000 6.87499 -0.001121 0.000000 -0.011169 2.09017 -0.00000 5.75892 0.002802 -0.000000 0.008215 16.95767 -0.00000 3.70821 -0.002802 0.000000 -0.008215 23.51372 6.34435 1.11273 -0.011564 0.006826 -0.007572 15.48442 6.34435 8.18313 0.011564 0.006826 0.007572 5.50927 1.77746 8.26877 0.011564 -0.006826 0.007572 13.53857 1.77746 1.19837 -0.011564 -0.006826 -0.007572 20.47076 3.74701 8.68480 0.002624 -0.008247 0.035998 18.52738 3.74701 0.61107 -0.002624 -0.008247 -0.035998 8.55223 4.37481 0.69670 -0.002624 0.008247 -0.035998 10.49561 4.37481 8.77044 0.002624 0.008247 0.035998 21.00862 4.27085 3.87638 -0.010897 0.010409 0.002693 17.98952 4.27085 5.41949 0.010897 0.010409 -0.002693 8.01437 3.85096 5.50512 0.010897 -0.010409 -0.002693 11.03347 3.85096 3.96202 -0.010897 -0.010409 0.002693 20.85082 5.09033 6.15896 -0.046516 -0.002593 -0.003352 18.14732 5.09033 3.13691 0.046516 -0.002593 0.003352 8.17217 3.03149 3.22254 0.046516 0.002593 0.003352 10.87567 3.03149 6.24459 -0.046516 0.002593 -0.003352 20.96500 6.67352 4.27840 -0.033820 0.013703 -0.006572 18.03314 6.67352 5.01747 0.033820 0.013703 0.006572 8.05799 1.44829 5.10310 0.033820 -0.013703 0.006572 10.98985 1.44829 4.36403 -0.033820 -0.013703 -0.006572 20.48129 1.36635 9.29057 -0.025980 0.003362 0.006487 18.51685 1.36635 0.00530 0.025980 0.003362 -0.006487 8.54170 6.75546 0.09093 0.025980 -0.003362 -0.006487 10.50614 6.75546 9.37620 -0.025980 -0.003362 0.006487 21.44188 3.08145 1.38218 -0.012291 0.000607 -0.017305 17.55626 3.08145 7.91369 0.012291 0.000607 0.017305 7.58111 5.04037 7.99932 0.012291 -0.000607 0.017305 11.46673 5.04037 1.46781 -0.012291 -0.000607 -0.017305 22.90102 5.40742 4.91002 0.025325 -0.011458 -0.019321 16.09712 5.40742 4.38585 -0.025325 -0.011458 0.019321 6.12197 2.71439 4.47148 -0.025325 0.011458 0.019321 12.92587 2.71439 4.99565 0.025325 0.011458 -0.019321 3.41729 2.70023 0.10574 0.006952 0.013113 -0.008964 15.63055 2.70023 9.36139 -0.006952 0.013113 0.008964 25.60570 5.42159 9.27576 -0.006952 -0.013113 0.008964 13.39244 5.42159 0.02011 0.006952 -0.013113 -0.008964 0.98097 -0.00000 2.80397 0.050059 -0.000000 0.028825 18.06687 -0.00000 6.66316 -0.050059 0.000000 -0.028825 9.97799 -0.00000 6.73390 -0.064858 0.000000 -0.039031 9.06985 -0.00000 2.73324 0.064858 -0.000000 0.039031 3.65736 2.76308 6.16724 -0.006570 0.021161 -0.014000 15.39048 2.76308 3.29989 0.006570 0.021161 0.014000 25.36563 5.35873 3.21426 0.006570 -0.021161 0.014000 13.63251 5.35873 6.08161 -0.006570 -0.021161 -0.014000 20.47116 5.88200 1.55842 -0.025713 -0.021010 -0.012670 18.52698 5.88200 7.73745 0.025713 -0.021010 0.012670 8.55183 2.23982 7.82308 0.025713 0.021010 0.012670 10.49601 2.23982 1.64406 -0.025713 0.021010 -0.012670 19.70194 2.17262 6.30190 0.003654 -0.014736 -0.001104 19.29620 2.17262 2.99397 -0.003654 -0.014736 0.001104 9.32105 5.94920 3.07960 -0.003654 0.014736 0.001104 9.72679 5.94920 6.38753 0.003654 0.014736 -0.001104 3.67634 3.03049 3.21259 0.005381 0.015582 0.016477 15.37150 3.03049 6.25454 -0.005381 0.015582 -0.016477 25.34665 5.09132 6.16891 -0.005381 -0.015582 -0.016477 13.65149 5.09132 3.12696 0.005381 -0.015582 0.016477 12.21918 -0.00000 8.06585 -0.023595 0.000000 -0.001570 6.82866 -0.00000 1.40129 0.023595 -0.000000 0.001570 1.87335 -0.00000 2.37425 -0.021837 -0.000000 0.046711 17.17449 -0.00000 7.09288 0.021837 0.000000 -0.046711 1.23700 -0.00000 3.76768 0.006526 -0.000000 0.005445 17.81084 -0.00000 5.69945 -0.006526 0.000000 -0.005445 10.88493 -0.00000 7.15818 0.044689 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2.51464 0.001187 -0.011075 0.023047 20.51806 1.74169 5.97928 -0.010617 -0.005967 0.023647 18.48008 1.74169 3.31659 0.010617 -0.005967 -0.023647 8.50493 6.38012 3.40222 0.010617 0.005967 -0.023647 10.54291 6.38012 6.06491 -0.010617 0.005967 0.023647 19.07545 1.44382 6.53639 0.004947 0.000706 -0.024377 19.92269 1.44382 2.75947 -0.004947 0.000706 0.024377 9.94754 6.67799 2.84511 -0.004947 -0.000706 0.024377 9.10029 6.67799 6.62203 0.004947 -0.000706 -0.024377 3.80181 2.05435 3.12349 0.000106 -0.016724 -0.007280 15.24602 2.05435 6.34364 -0.000106 -0.016724 0.007280 25.22117 6.06746 6.25801 -0.000106 0.016724 0.007280 13.77697 6.06746 3.03786 0.000106 0.016724 -0.007280 22.78447 3.22060 2.55147 -0.003134 -0.004819 -0.007672 16.21367 3.22060 6.74440 0.003134 -0.004819 0.007672 6.23852 4.90121 6.83003 0.003134 0.004819 0.007672 12.80932 4.90121 2.63710 -0.003134 0.004819 -0.007672 13.15507 -0.00000 7.73700 0.005929 0.000000 -0.000815 5.89276 -0.00000 1.73014 -0.005929 -0.000000 0.000815 12.23692 -0.00000 9.04747 -0.008362 -0.000000 0.009522 6.81092 -0.00000 0.41967 0.008362 0.000000 -0.009522 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9237506841 eV energy without entropy= -676.9237506841 energy(sigma->0) = -676.92375068 d Force = 0.2351569E-02[ 0.184E-02, 0.286E-02] d Energy = 0.2440141E-02-0.886E-04 d Force =-0.2798571E-01[-0.311E-01,-0.248E-01] d Ewald =-0.1214747E+01 0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002440 1 .order -0.002436 -0.002964 -0.001908 (g-gl).g = 0.142E-01 g.g = 0.136E-01 gl.gl = 0.174E-01 g(Force) = 0.130E-01 g(Stress)= 0.563E-03 ortho = 0.228E-02 gamma = 0.81610 trial = 0.19156 opt step = 0.53782 (harmonic = 0.53782) maximal distance =0.00993548 next E = -676.925471 (d E = -0.00416) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1259126E-02 (-0.1611925E+00) number of electron 560.0000067 magnetization augmentation part 35.1295952 magnetization free energy = -0.676922583527E+03 energy without entropy= -0.676922583527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3217207E-02 (-0.4068754E-02) number of electron 560.0000067 magnetization augmentation part 35.1200268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.676925800733E+03 energy without entropy= -0.676925800733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3053618E-03 (-0.9692370E-04) number of electron 560.0000067 magnetization augmentation part 35.1176294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 1.0488 2.0120 free energy = -0.676925495372E+03 energy without entropy= -0.676925495372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4870175E-04 (-0.6332160E-04) number of electron 560.0000067 magnetization augmentation part 35.1176294 magnetization free energy = -0.676925446670E+03 energy without entropy= -0.676925446670E+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 -35.6656 2 -35.6656 3 -35.3281 4 -35.3281 5 -35.2265 6 -35.2265 7 -35.2265 8 -35.2265 9 -39.2921 10 -40.2566 11 -39.2284 12 -39.2284 13 -39.1402 14 -39.1402 15 -39.1402 16 -39.1402 17 -95.1371 18 -95.1371 19 -95.1371 20 -95.1371 21 -94.9922 22 -94.9922 23 -94.9922 24 -94.9922 25 -94.0259 26 -94.0259 27 -94.0367 28 -94.0367 29 -93.3735 30 -93.3735 31 -93.3735 32 -93.3735 33 -74.5636 34 -74.5636 35 -74.5636 36 -74.5636 37 -74.5722 38 -74.5722 39 -74.5722 40 -74.5722 41 -74.6601 42 -74.6601 43 -74.6601 44 -74.6601 45 -74.8185 46 -74.8185 47 -74.8185 48 -74.8185 49 -74.7363 50 -74.7363 51 -74.7363 52 -74.7363 53 -74.6284 54 -74.6283 55 -74.6284 56 -74.6283 57 -74.7062 58 -74.7061 59 -74.7062 60 -74.7061 61 -74.3041 62 -74.3041 63 -74.3041 64 -74.3041 65 -75.6731 66 -75.6731 67 -75.0212 68 -75.0212 69 -75.3437 70 -75.3437 71 -75.3437 72 -75.3437 73 -74.9747 74 -74.9748 75 -74.9747 76 -74.9748 77 -75.0283 78 -75.0283 79 -75.0283 80 -75.0283 81 -75.2014 82 -75.2014 83 -75.2014 84 -75.2014 85 -75.1072 86 -75.1072 87 -39.0461 88 -39.0461 89 -38.9608 90 -38.9608 91 -38.0685 92 -38.0685 93 -39.0902 94 -39.0902 95 -38.3985 96 -38.3985 97 -38.3985 98 -38.3985 99 -38.9777 100 -38.9775 101 -38.9777 102 -38.9775 103 -38.3449 104 -38.3451 105 -38.3449 106 -38.3451 107 -38.6237 108 -38.6237 109 -38.6237 110 -38.6237 111 -38.8180 112 -38.8182 113 -38.8180 114 -38.8182 115 -38.4656 116 -38.4656 117 -38.4656 118 -38.4656 119 -38.7328 120 -38.7329 121 -38.7328 122 -38.7329 123 -38.3858 124 -38.3854 125 -38.3858 126 -38.3854 127 -38.5978 128 -38.5978 129 -38.7399 130 -38.7399 E-fermi : -0.2653 XC(G=0): -8.4264 alpha+bet : -7.5476 Fermi energy: -0.2653362824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3820 2.00000 2 -28.3820 2.00000 3 -28.0589 2.00000 4 -28.0589 2.00000 5 -27.9517 2.00000 6 -27.9517 2.00000 7 -27.9455 2.00000 8 -27.9454 2.00000 9 -23.5167 2.00000 10 -23.5089 2.00000 11 -23.4581 2.00000 12 -23.4558 2.00000 13 -23.3928 2.00000 14 -23.3842 2.00000 15 -23.3386 2.00000 16 -23.3319 2.00000 17 -20.3713 2.00000 18 -20.3598 2.00000 19 -20.0239 2.00000 20 -20.0166 2.00000 21 -20.0010 2.00000 22 -19.9891 2.00000 23 -19.9327 2.00000 24 -19.9303 2.00000 25 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13.39119 5.42356 0.02183 0.130006 -0.011742 -0.013293 0.98236 -0.00000 2.81040 0.102896 0.000000 -0.031969 18.06652 -0.00000 6.65936 -0.102896 -0.000000 0.031969 9.97759 -0.00000 6.73404 -0.013551 0.000000 -0.011130 9.07129 -0.00000 2.73572 0.013551 -0.000000 0.011130 3.65938 2.76427 6.16901 -0.012407 0.011674 -0.015554 15.38951 2.76427 3.30075 0.012407 0.011674 0.015554 25.36464 5.35945 3.21625 0.012407 -0.011674 0.015554 13.63450 5.35945 6.08451 -0.012407 -0.011674 -0.015554 20.47001 5.88163 1.56130 0.013461 0.006126 0.017102 18.52913 5.88163 7.73945 -0.013461 0.006126 -0.017102 8.55400 2.24210 7.82396 -0.013461 -0.006126 -0.017102 10.49488 2.24210 1.64581 0.013461 -0.006126 0.017102 19.70212 2.17211 6.30336 -0.010771 -0.013428 0.009121 19.29702 2.17211 2.99740 0.010771 -0.013428 -0.009121 9.32189 5.95162 3.08190 0.010771 0.013428 -0.009121 9.72699 5.95162 6.38786 -0.010771 0.013428 0.009121 3.67715 3.03131 3.21335 -0.006326 -0.006443 0.005475 15.37173 3.03131 6.25641 0.006326 -0.006443 -0.005475 25.34686 5.09241 6.17191 0.006326 0.006443 -0.005475 13.65228 5.09241 3.12885 -0.006326 0.006443 0.005475 12.21810 -0.00000 8.06778 -0.031837 -0.000000 0.015974 6.83079 -0.00000 1.40198 0.031837 0.000000 -0.015974 1.87582 -0.00000 2.37972 -0.075297 -0.000000 0.072580 17.17306 -0.00000 7.09004 0.075297 0.000000 -0.072580 1.23855 -0.00000 3.77350 0.010529 -0.000000 0.023467 17.81034 -0.00000 5.69627 -0.010529 0.000000 -0.023467 10.88511 -0.00000 7.16020 0.002839 -0.000000 0.012082 8.16378 -0.00000 2.30957 -0.002839 0.000000 -0.012082 9.37015 -0.00000 7.49325 -0.013988 -0.000000 0.020512 9.67873 -0.00000 1.97652 0.013988 0.000000 -0.020512 4.26339 2.42720 6.90036 0.017109 -0.000475 0.014545 14.78550 2.42720 2.56940 -0.017109 -0.000475 -0.014545 24.76062 5.69652 2.48490 -0.017109 0.000475 -0.014545 14.23851 5.69652 6.81586 0.017109 0.000475 0.014545 3.08313 2.00623 5.91548 0.009247 0.002801 0.014039 15.96576 2.00623 3.55429 -0.009247 0.002801 -0.014039 25.94088 6.11749 3.46978 -0.009247 -0.002801 -0.014039 13.05825 6.11749 5.83097 0.009247 -0.002801 0.014039 21.38663 5.86017 1.18699 -0.015709 -0.002144 0.009415 17.61250 5.86017 8.11377 0.015709 -0.002144 -0.009415 7.63738 2.26356 8.19827 0.015709 0.002144 -0.009415 11.41151 2.26356 1.27149 -0.015709 0.002144 0.009415 20.59344 6.32776 2.43312 -0.007043 -0.007443 -0.015269 18.40570 6.32776 6.86764 0.007043 -0.007443 0.015269 8.43057 1.79597 6.95214 0.007043 0.007443 0.015269 10.61831 1.79597 2.51762 -0.007043 0.007443 -0.015269 20.51946 1.74079 5.98510 -0.002985 -0.011719 0.020753 18.47968 1.74079 3.31565 0.002985 -0.011719 -0.020753 8.50455 6.38294 3.40016 0.002985 0.011719 -0.020753 10.54433 6.38294 6.06961 -0.002985 0.011719 0.020753 19.07446 1.44355 6.53672 0.012758 0.007439 -0.029560 19.92468 1.44355 2.76403 -0.012758 0.007439 0.029560 9.94956 6.68017 2.84854 -0.012758 -0.007439 0.029560 9.09933 6.68017 6.62123 0.012758 -0.007439 -0.029560 3.80322 2.05467 3.12451 -0.004029 0.006401 -0.005428 15.24567 2.05467 6.34526 0.004029 0.006401 0.005428 25.22079 6.06906 6.26075 0.004029 -0.006401 0.005428 13.77835 6.06906 3.04000 -0.004029 -0.006401 -0.005428 22.78465 3.22081 2.55440 0.008272 -0.007617 -0.001689 16.21448 3.22081 6.74635 -0.008272 -0.007617 0.001689 6.23936 4.90292 6.83086 -0.008272 0.007617 0.001689 12.80953 4.90292 2.63891 0.008272 0.007617 -0.001689 13.15362 -0.00000 7.73868 0.014927 0.000000 -0.002810 5.89527 -0.00000 1.73108 -0.014927 -0.000000 0.002810 12.23584 -0.00000 9.04982 -0.008532 0.000000 -0.007816 6.81304 -0.00000 0.41994 0.008532 -0.000000 0.007816 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9254466700 eV energy without entropy= -676.9254466700 energy(sigma->0) = -676.92544667 d Force = 0.1432742E-02[-0.467E-03, 0.333E-02] d Energy = 0.1695986E-02-0.263E-03 d Force =-0.6650765E-01[-0.768E-01,-0.562E-01] d Ewald =-0.2211578E+01 0.215E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8375912E-03 (-0.6751743E-01) number of electron 560.0000062 magnetization augmentation part 35.1248091 magnetization free energy = -0.676926332963E+03 energy without entropy= -0.676926332963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1345796E-02 (-0.1728327E-02) number of electron 560.0000062 magnetization augmentation part 35.1171530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 0.9173 free energy = -0.676927678759E+03 energy without entropy= -0.676927678759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8360611E-04 (-0.3236184E-04) number of electron 560.0000062 magnetization augmentation part 35.1171530 magnetization free energy = -0.676927595153E+03 energy without entropy= -0.676927595153E+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 -35.6691 2 -35.6691 3 -35.3310 4 -35.3310 5 -35.2304 6 -35.2304 7 -35.2304 8 -35.2304 9 -39.2905 10 -40.2594 11 -39.2302 12 -39.2302 13 -39.1414 14 -39.1414 15 -39.1414 16 -39.1414 17 -95.1385 18 -95.1385 19 -95.1385 20 -95.1385 21 -94.9966 22 -94.9966 23 -94.9966 24 -94.9966 25 -94.0296 26 -94.0296 27 -94.0410 28 -94.0410 29 -93.3772 30 -93.3772 31 -93.3772 32 -93.3772 33 -74.5615 34 -74.5615 35 -74.5615 36 -74.5615 37 -74.5769 38 -74.5769 39 -74.5769 40 -74.5769 41 -74.6645 42 -74.6645 43 -74.6645 44 -74.6645 45 -74.8138 46 -74.8137 47 -74.8138 48 -74.8137 49 -74.7429 50 -74.7430 51 -74.7429 52 -74.7430 53 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alpha+bet : -7.5460 Fermi energy: -0.2676056327 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3851 2.00000 2 -28.3851 2.00000 3 -28.0615 2.00000 4 -28.0614 2.00000 5 -27.9553 2.00000 6 -27.9553 2.00000 7 -27.9490 2.00000 8 -27.9490 2.00000 9 -23.5143 2.00000 10 -23.5065 2.00000 11 -23.4556 2.00000 12 -23.4534 2.00000 13 -23.3959 2.00000 14 -23.3872 2.00000 15 -23.3417 2.00000 16 -23.3350 2.00000 17 -20.3762 2.00000 18 -20.3647 2.00000 19 -20.0219 2.00000 20 -20.0148 2.00000 21 -19.9982 2.00000 22 -19.9862 2.00000 23 -19.9303 2.00000 24 -19.9278 2.00000 25 -19.8529 2.00000 26 -19.8490 2.00000 27 -19.8067 2.00000 28 -19.7972 2.00000 29 -19.7347 2.00000 30 -19.7345 2.00000 31 -19.7250 2.00000 32 -19.7194 2.00000 33 -19.7021 2.00000 34 -19.6734 2.00000 35 -19.6244 2.00000 36 -19.5983 2.00000 37 -19.4624 2.00000 38 -19.4414 2.00000 39 -19.3513 2.00000 40 -19.3378 2.00000 41 -19.3227 2.00000 42 -19.3057 2.00000 43 -19.2985 2.00000 44 -19.2940 2.00000 45 -19.2828 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2.00000 146 -6.1766 2.00000 147 -6.0264 2.00000 148 -5.9811 2.00000 149 -5.5753 2.00000 150 -5.5240 2.00000 151 -5.4632 2.00000 152 -5.4345 2.00000 153 -5.4207 2.00000 154 -5.4190 2.00000 155 -5.1926 2.00000 156 -5.1211 2.00000 157 -5.1071 2.00000 158 -4.8891 2.00000 159 -4.8700 2.00000 160 -4.8650 2.00000 161 -4.6982 2.00000 162 -4.6765 2.00000 163 -4.5259 2.00000 164 -4.5203 2.00000 165 -4.4512 2.00000 166 -4.3858 2.00000 167 -4.3445 2.00000 168 -4.3311 2.00000 169 -3.9488 2.00000 170 -3.8542 2.00000 171 -3.7584 2.00000 172 -3.7509 2.00000 173 -3.7397 2.00000 174 -3.6526 2.00000 175 -3.6423 2.00000 176 -3.6223 2.00000 177 -3.6164 2.00000 178 -3.6036 2.00000 179 -3.5951 2.00000 180 -3.5913 2.00000 181 -3.5703 2.00000 182 -3.5160 2.00000 183 -3.4432 2.00000 184 -3.4205 2.00000 185 -3.3890 2.00000 186 -3.3702 2.00000 187 -3.3376 2.00000 188 -3.3153 2.00000 189 -3.2896 2.00000 190 -3.2477 2.00000 191 -3.2072 2.00000 192 -3.1821 2.00000 193 -3.1690 2.00000 194 -3.1563 2.00000 195 -3.1316 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2.00000 246 -1.3866 2.00000 247 -1.3583 2.00000 248 -1.3465 2.00000 249 -1.3353 2.00000 250 -1.3275 2.00000 251 -1.2818 2.00000 252 -1.2744 2.00000 253 -1.2564 2.00000 254 -1.2522 2.00000 255 -1.2274 2.00000 256 -1.2024 2.00000 257 -1.1548 2.00000 258 -1.1487 2.00000 259 -1.1470 2.00000 260 -1.1281 2.00000 261 -1.1035 2.00000 262 -1.0984 2.00000 263 -1.0858 2.00000 264 -1.0843 2.00000 265 -1.0352 2.00000 266 -1.0231 2.00000 267 -1.0014 2.00000 268 -0.9964 2.00000 269 -0.9751 2.00000 270 -0.9666 2.00000 271 -0.9528 2.00000 272 -0.9511 2.00000 273 -0.9161 2.00000 274 -0.8964 2.00000 275 -0.8396 2.00000 276 -0.8254 2.00000 277 -0.8196 2.00000 278 -0.7847 2.00000 279 -0.6281 2.00000 280 -0.6138 2.00000 281 4.2507 0.00000 282 5.3715 0.00000 283 5.4715 0.00000 284 5.9258 0.00000 285 5.9946 0.00000 286 6.1096 0.00000 287 6.1657 0.00000 288 6.2595 0.00000 289 6.3905 0.00000 290 6.3977 0.00000 291 6.6706 0.00000 292 6.6910 0.00000 293 6.7210 0.00000 294 6.8098 0.00000 295 6.8821 0.00000 296 6.9426 0.00000 297 7.0705 0.00000 298 7.0896 0.00000 299 7.1160 0.00000 300 7.2661 0.00000 301 7.3496 0.00000 302 7.3514 0.00000 303 7.3571 0.00000 304 7.3801 0.00000 305 7.4318 0.00000 306 7.4466 0.00000 307 7.4927 0.00000 308 7.5129 0.00000 309 7.5311 0.00000 310 7.6468 0.00000 311 7.6623 0.00000 312 7.7003 0.00000 313 7.7998 0.00000 314 7.8239 0.00000 315 7.8472 0.00000 316 7.8479 0.00000 317 7.8733 0.00000 318 7.9074 0.00000 319 7.9228 0.00000 320 7.9343 0.00000 321 7.9456 0.00000 322 8.0196 0.00000 323 8.0535 0.00000 324 8.0568 0.00000 325 8.0923 0.00000 326 8.1130 0.00000 327 8.1148 0.00000 328 8.1597 0.00000 329 8.2171 0.00000 330 8.2799 0.00000 331 8.2998 0.00000 332 8.3040 0.00000 333 8.3501 0.00000 334 8.3655 0.00000 335 8.4320 0.00000 336 8.4363 0.00000 337 8.4699 0.00000 338 8.4881 0.00000 339 8.4992 0.00000 340 8.5140 0.00000 341 8.5468 0.00000 342 8.5539 0.00000 343 8.5937 0.00000 344 8.6107 0.00000 345 8.6893 0.00000 346 8.6964 0.00000 347 8.7357 0.00000 348 8.7522 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0.000E+00 0.104E-10 0.472E-10 0.756E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39262 -0.00000 3.95073 0.000817 0.000000 -0.008456 5.65862 -0.00000 5.52074 -0.000817 -0.000000 0.008456 2.92167 -0.00000 8.92421 0.010741 -0.000000 0.010260 16.12957 -0.00000 0.54725 -0.010741 0.000000 -0.010260 23.01790 4.97102 7.97698 0.001624 -0.002674 -0.002438 15.98531 4.97102 1.32695 -0.001624 -0.002674 0.002438 6.00932 3.15357 1.41072 -0.001624 0.002674 0.002438 13.04192 3.15357 8.06075 0.001624 0.002674 -0.002438 9.52562 -0.00000 4.73573 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.53763 4.06229 4.77762 0.000000 0.000000 0.000000 14.51361 4.06229 4.69385 0.000000 0.000000 0.000000 19.74707 4.02333 2.23668 -0.004183 -0.013620 -0.011689 19.25614 4.02333 7.06726 0.004183 -0.013620 0.011689 9.28015 4.10125 7.15103 0.004183 0.013620 0.011689 9.77109 4.10125 2.32044 -0.004183 0.013620 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-0.001954 12.23611 -0.00000 9.05127 -0.009133 0.000000 -0.010709 6.81513 -0.00000 0.42019 0.009133 -0.000000 0.010709 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9275951531 eV energy without entropy= -676.9275951531 energy(sigma->0) = -676.92759515 d Force = 0.1945006E-02[ 0.178E-02, 0.211E-02] d Energy = 0.2148483E-02-0.203E-03 d Force =-0.7538648E+00[-0.753E+00,-0.755E+00] d Ewald =-0.2198636E+01 0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002148 1 .order -0.001964 -0.002141 -0.001788 (g-gl).g = 0.147E-01 g.g = 0.120E-01 gl.gl = 0.136E-01 g(Force) = 0.114E-01 g(Stress)= 0.611E-03 ortho =-0.180E-02 gamma = 1.08037 trial = 0.21196 opt step = 0.84785 (harmonic = 1.28676) maximal distance =0.01698426 next E = -676.931945 (d E = -0.00650) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8368038E-02 (-0.6014753E+00) number of electron 560.0000047 magnetization augmentation part 35.1347993 magnetization free energy = -0.676919310721E+03 energy without entropy= -0.676919310721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1152089E-01 (-0.1483727E-01) number of electron 560.0000047 magnetization augmentation part 35.1119614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 0.9175 free energy = -0.676930831608E+03 energy without entropy= -0.676930831608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7807794E-03 (-0.2967331E-03) number of electron 560.0000047 magnetization augmentation part 35.1068617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 1.0541 1.7720 free energy = -0.676930050829E+03 energy without entropy= -0.676930050829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1342273E-03 (-0.1961767E-03) number of electron 560.0000047 magnetization augmentation part 35.1091402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.1386 0.9557 0.9557 free energy = -0.676929916602E+03 energy without entropy= -0.676929916602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1360690E-04 (-0.3012942E-04) number of electron 560.0000047 magnetization augmentation part 35.1091402 magnetization free energy = -0.676929930209E+03 energy without entropy= -0.676929930209E+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 -35.6696 2 -35.6696 3 -35.3301 4 -35.3301 5 -35.2320 6 -35.2321 7 -35.2320 8 -35.2321 9 -39.2784 10 -40.2763 11 -39.2307 12 -39.2307 13 -39.1477 14 -39.1477 15 -39.1477 16 -39.1477 17 -95.1434 18 -95.1433 19 -95.1434 20 -95.1433 21 -94.9961 22 -94.9961 23 -94.9961 24 -94.9961 25 -94.0370 26 -94.0370 27 -94.0460 28 -94.0460 29 -93.3804 30 -93.3804 31 -93.3804 32 -93.3804 33 -74.5633 34 -74.5633 35 -74.5633 36 -74.5633 37 -74.5823 38 -74.5823 39 -74.5823 40 -74.5823 41 -74.6699 42 -74.6699 43 -74.6699 44 -74.6699 45 -74.8068 46 -74.8067 47 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-0.000000 0.015959 5.90334 -0.00000 1.73366 0.046092 0.000000 -0.015959 12.23691 -0.00000 9.05561 -0.011608 0.000000 -0.011981 6.82139 -0.00000 0.42096 0.011608 -0.000000 0.011981 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9299302085 eV energy without entropy= -676.9299302085 energy(sigma->0) = -676.92993021 d Force = 0.2663046E-02[-0.264E-05, 0.533E-02] d Energy = 0.2335055E-02 0.328E-03 d Force =-0.2251178E+01[-0.224E+01,-0.226E+01] d Ewald =-0.6582616E+01 0.433E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1123441E-02 (-0.3940071E-01) number of electron 560.0000044 magnetization augmentation part 35.1154844 magnetization free energy = -0.676931040042E+03 energy without entropy= -0.676931040042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.8394646E-03 (-0.9933416E-03) number of electron 560.0000044 magnetization augmentation part 35.1117790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 0.8830 free energy = -0.676931879507E+03 energy without entropy= -0.676931879507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.4264619E-04 (-0.1641220E-04) number of electron 560.0000044 magnetization augmentation part 35.1117790 magnetization free energy = -0.676931836861E+03 energy without entropy= -0.676931836861E+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 -35.6716 2 -35.6716 3 -35.3313 4 -35.3313 5 -35.2341 6 -35.2341 7 -35.2341 8 -35.2341 9 -39.2808 10 -40.2762 11 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20.97198 6.67539 4.28930 0.055621 -0.112464 0.040087 18.04554 6.67539 5.02597 -0.055621 -0.112464 -0.040087 8.06656 1.45221 5.10708 -0.055621 0.112464 -0.040087 10.99299 1.45221 4.37041 0.055621 0.112464 0.040087 20.49450 1.36486 9.30643 -0.032869 -0.068830 -0.007738 18.52302 1.36486 0.00884 0.032869 -0.068830 0.007738 8.54403 6.76274 0.08995 0.032869 0.068830 0.007738 10.51551 6.76274 9.38754 -0.032869 0.068830 -0.007738 21.45079 3.08549 1.38777 -0.013764 -0.002760 0.058150 17.56673 3.08549 7.92751 0.013764 -0.002760 -0.058150 7.58774 5.04211 8.00862 0.013764 0.002760 -0.058150 11.47180 5.04211 1.46888 -0.013764 0.002760 0.058150 22.91402 5.40890 4.92223 -0.067379 -0.002311 -0.008791 16.10350 5.40890 4.39305 0.067379 -0.002311 0.008791 6.12452 2.71870 4.47416 0.067379 0.002311 0.008791 12.93503 2.71870 5.00334 -0.067379 0.002311 -0.008791 3.42001 2.69979 0.10749 0.019218 -0.013360 -0.006383 15.63953 2.69979 9.37001 -0.019218 -0.013360 0.006383 25.61852 5.42782 9.28890 -0.019218 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0.034478 -0.003967 15.25068 2.05558 6.35021 0.008582 0.034478 0.003967 25.22967 6.07202 6.26911 0.008582 -0.034478 0.003967 13.78785 6.07202 3.04617 -0.008582 -0.034478 -0.003967 22.79477 3.22019 2.56320 0.038859 -0.010686 0.014158 16.22275 3.22019 6.75208 -0.038859 -0.010686 -0.014158 6.24376 4.90742 6.83318 -0.038859 0.010686 -0.014158 12.81578 4.90742 2.64431 0.038859 0.010686 0.014158 13.15464 -0.00000 7.74350 -0.047008 -0.000000 0.016973 5.90490 -0.00000 1.73399 0.047008 0.000000 -0.016973 12.23668 -0.00000 9.05639 -0.010769 0.000000 -0.013770 6.82287 -0.00000 0.42111 0.010769 -0.000000 0.013770 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9318368607 eV energy without entropy= -676.9318368607 energy(sigma->0) = -676.93183686 d Force = 0.2021195E-02[ 0.190E-02, 0.214E-02] d Energy = 0.1906652E-02 0.115E-03 d Force =-0.1609609E+01[-0.161E+01,-0.161E+01] d Ewald =-0.2299760E+01 0.690E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001907 1 .order -0.001911 -0.002016 -0.001806 (g-gl).g = 0.244E-01 g.g = 0.275E-01 gl.gl = 0.120E-01 g(Force) = 0.268E-01 g(Stress)= 0.711E-03 ortho =-0.111E-02 gamma = 2.02538 trial = 0.07985 opt step = 0.31941 (harmonic = 0.76738) maximal distance =0.01291074 next E = -676.939618 (d E = -0.00969) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2163596E-02 (-0.3520444E+00) number of electron 560.0000042 magnetization augmentation part 35.1287548 magnetization free energy = -0.676929715910E+03 energy without entropy= -0.676929715910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.6966784E-02 (-0.8470744E-02) number of electron 560.0000042 magnetization augmentation part 35.1166993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 0.8680 free energy = -0.676936682695E+03 energy without entropy= -0.676936682695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3942094E-03 (-0.1578278E-03) number of electron 560.0000042 magnetization augmentation part 35.1143357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 1.0111 1.9689 free energy = -0.676936288485E+03 energy without entropy= -0.676936288485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5141766E-04 (-0.1371467E-03) number of electron 560.0000042 magnetization augmentation part 35.1160175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.2106 0.9563 0.8241 free energy = -0.676936237068E+03 energy without entropy= -0.676936237068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.2804314E-05 (-0.2250587E-04) number of electron 560.0000042 magnetization augmentation part 35.1160175 magnetization free energy = -0.676936239872E+03 energy without entropy= -0.676936239872E+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 -35.6732 2 -35.6732 3 -35.3280 4 -35.3280 5 -35.2353 6 -35.2353 7 -35.2353 8 -35.2353 9 -39.2971 10 -40.2715 11 -39.2306 12 -39.2307 13 -39.1518 14 -39.1518 15 -39.1518 16 -39.1518 17 -95.1406 18 -95.1406 19 -95.1406 20 -95.1406 21 -95.0019 22 -95.0020 23 -95.0019 24 -95.0020 25 -94.0410 26 -94.0410 27 -94.0510 28 -94.0510 29 -93.3802 30 -93.3802 31 -93.3802 32 -93.3802 33 -74.5670 34 -74.5670 35 -74.5670 36 -74.5670 37 -74.5762 38 -74.5763 39 -74.5762 40 -74.5763 41 -74.6694 42 -74.6694 43 -74.6694 44 -74.6694 45 -74.8182 46 -74.8182 47 -74.8182 48 -74.8182 49 -74.7578 50 -74.7578 51 -74.7578 52 -74.7578 53 -74.6350 54 -74.6349 55 -74.6350 56 -74.6349 57 -74.7152 58 -74.7151 59 -74.7152 60 -74.7151 61 -74.2974 62 -74.2973 63 -74.2974 64 -74.2973 65 -75.6896 66 -75.6896 67 -75.0267 68 -75.0267 69 -75.3435 70 -75.3435 71 -75.3435 72 -75.3435 73 -74.9705 74 -74.9706 75 -74.9705 76 -74.9706 77 -75.0476 78 -75.0476 79 -75.0476 80 -75.0476 81 -75.2129 82 -75.2129 83 -75.2129 84 -75.2129 85 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0.024105 9.10004 6.68703 6.61395 -0.019331 0.027932 -0.024105 3.81117 2.05628 3.12835 -0.007551 0.016558 -0.006558 15.25210 2.05628 6.35190 0.007551 0.016558 0.006558 25.23238 6.07267 6.27211 0.007551 -0.016558 0.006558 13.79145 6.07267 3.04855 -0.007551 -0.016558 -0.006558 22.79868 3.21956 2.56677 0.021665 -0.005877 0.005313 16.22514 3.21956 6.75389 -0.021665 -0.005877 -0.005313 6.24487 4.90939 6.83369 -0.021665 0.005877 -0.005313 12.81841 4.90939 2.64657 0.021665 0.005877 0.005313 13.15368 -0.00000 7.74527 -0.048504 -0.000000 0.019602 5.90959 -0.00000 1.73499 0.048504 0.000000 -0.019602 12.23598 -0.00000 9.05870 -0.008785 0.000000 -0.013123 6.82730 -0.00000 0.42155 0.008785 -0.000000 0.013123 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9362398720 eV energy without entropy= -676.9362398720 energy(sigma->0) = -676.93623987 d Force = 0.4633953E-02[ 0.356E-02, 0.571E-02] d Energy = 0.4403011E-02 0.231E-03 d Force =-0.4824045E+01[-0.482E+01,-0.483E+01] d Ewald =-0.6893027E+01 0.207E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2424557E-01 (-0.1419616E+01) number of electron 560.0000060 magnetization augmentation part 35.1506844 magnetization free energy = -0.676911991502E+03 energy without entropy= -0.676911991502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2899304E-01 (-0.3462071E-01) number of electron 560.0000060 magnetization augmentation part 35.1263856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 0.8583 free energy = -0.676940984540E+03 energy without entropy= -0.676940984540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1677469E-02 (-0.6171119E-03) number of electron 560.0000060 magnetization augmentation part 35.1208484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 1.0088 1.9716 free energy = -0.676939307071E+03 energy without entropy= -0.676939307071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2667147E-03 (-0.5572070E-03) number of electron 560.0000060 magnetization augmentation part 35.1237788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.1881 0.9651 0.8385 free energy = -0.676939040356E+03 energy without entropy= -0.676939040356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1546273E-04 (-0.9235600E-04) number of electron 560.0000060 magnetization augmentation part 35.1237788 magnetization free energy = -0.676939055819E+03 energy without entropy= -0.676939055819E+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 -35.6786 2 -35.6786 3 -35.3243 4 -35.3243 5 -35.2398 6 -35.2398 7 -35.2398 8 -35.2398 9 -39.3288 10 -40.2624 11 -39.2309 12 -39.2309 13 -39.1587 14 -39.1587 15 -39.1587 16 -39.1587 17 -95.1376 18 -95.1376 19 -95.1376 20 -95.1376 21 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0.016234 23.51680 6.35432 1.13230 -0.000758 0.004565 -0.002616 15.51965 6.35432 8.19912 0.000758 0.004565 0.002616 5.53679 1.77733 8.27630 0.000758 -0.004565 0.002616 13.53394 1.77733 1.20948 -0.000758 -0.004565 -0.002616 20.50181 3.73210 8.69531 -0.023857 0.044726 -0.044716 18.53463 3.73210 0.63611 0.023857 0.044726 0.044716 8.55178 4.39955 0.71328 0.023857 -0.044726 0.044716 10.51895 4.39955 8.77249 -0.023857 -0.044726 -0.044716 21.03052 4.27095 3.90306 -0.010140 -0.048391 -0.066469 18.00592 4.27095 5.42836 0.010140 -0.048391 0.066469 8.02307 3.86070 5.50554 0.010140 0.048391 0.066469 11.04767 3.86070 3.98023 -0.010140 0.048391 -0.066469 20.86601 5.09151 6.18022 0.036743 0.013399 0.021648 18.17043 5.09151 3.15120 -0.036743 0.013399 -0.021648 8.18758 3.04014 3.22838 -0.036743 -0.013399 -0.021648 10.88315 3.04014 6.25739 0.036743 -0.013399 0.021648 20.98033 6.67038 4.30027 0.009861 0.097170 -0.009981 18.05611 6.67038 5.03115 -0.009861 0.097170 0.009981 8.07325 1.46127 5.10833 -0.009861 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-0.005799 0.018960 -0.011764 22.80651 3.21832 2.57390 -0.013124 0.003414 -0.012893 16.22993 3.21832 6.75752 0.013124 0.003414 0.012893 6.24708 4.91333 6.83469 0.013124 -0.003414 0.012893 12.82366 4.91333 2.65108 -0.013124 -0.003414 -0.012893 13.15177 -0.00000 7.74880 -0.051205 -0.000000 0.024690 5.91897 -0.00000 1.73697 0.051205 0.000000 -0.024690 12.23457 -0.00000 9.06334 -0.004133 0.000000 -0.013995 6.83616 -0.00000 0.42244 0.004133 -0.000000 0.013995 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9390558189 eV energy without entropy= -676.9390558189 energy(sigma->0) = -676.93905582 d Force = 0.2922572E-02[-0.127E-02, 0.711E-02] d Energy = 0.2815947E-02 0.107E-03 d Force =-0.9626038E+01[-0.961E+01,-0.964E+01] d Ewald =-0.1375742E+02 0.413E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1276277E-02 (-0.2666094E+00) number of electron 560.0000069 magnetization augmentation part 35.1367961 magnetization free energy = -0.676937764079E+03 energy without entropy= -0.676937764079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.5791321E-02 (-0.6742506E-02) number of electron 560.0000069 magnetization augmentation part 35.1266278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9071 0.9071 free energy = -0.676943555400E+03 energy without entropy= -0.676943555400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3567096E-03 (-0.1173719E-03) number of electron 560.0000069 magnetization augmentation part 35.1249671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 1.0698 1.7538 free energy = -0.676943198690E+03 energy without entropy= -0.676943198690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4550021E-04 (-0.8676814E-04) number of electron 560.0000069 magnetization augmentation part 35.1249671 magnetization free energy = -0.676943153190E+03 energy without entropy= -0.676943153190E+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 -35.6814 2 -35.6814 3 -35.3253 4 -35.3253 5 -35.2455 6 -35.2455 7 -35.2455 8 -35.2455 9 -39.3329 10 -40.2591 11 -39.2397 12 -39.2397 13 -39.1557 14 -39.1557 15 -39.1557 16 -39.1557 17 -95.1376 18 -95.1375 19 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-38.9854 103 -38.3498 104 -38.3499 105 -38.3498 106 -38.3499 107 -38.6403 108 -38.6404 109 -38.6403 110 -38.6404 111 -38.8386 112 -38.8390 113 -38.8386 114 -38.8390 115 -38.4898 116 -38.4900 117 -38.4898 118 -38.4900 119 -38.7661 120 -38.7662 121 -38.7661 122 -38.7662 123 -38.4252 124 -38.4249 125 -38.4252 126 -38.4249 127 -38.6309 128 -38.6309 129 -38.7594 130 -38.7594 E-fermi : -0.2845 XC(G=0): -8.4142 alpha+bet : -7.5308 Fermi energy: -0.2845334446 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3974 2.00000 2 -28.3974 2.00000 3 -28.0569 2.00000 4 -28.0569 2.00000 5 -27.9706 2.00000 6 -27.9706 2.00000 7 -27.9643 2.00000 8 -27.9643 2.00000 9 -23.5399 2.00000 10 -23.5325 2.00000 11 -23.4812 2.00000 12 -23.4793 2.00000 13 -23.3912 2.00000 14 -23.3822 2.00000 15 -23.3376 2.00000 16 -23.3307 2.00000 17 -20.4091 2.00000 18 -20.3973 2.00000 19 -20.0403 2.00000 20 -20.0294 2.00000 21 -20.0226 2.00000 22 -20.0138 2.00000 23 -19.9380 2.00000 24 -19.9354 2.00000 25 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2.05819 6.35719 0.006124 -0.021596 0.011353 25.23664 6.07507 6.28103 0.006124 0.021596 0.011353 13.79979 6.07507 3.05533 -0.006124 0.021596 -0.011353 22.80660 3.21797 2.57681 -0.024365 0.006961 -0.017850 16.22983 3.21797 6.75956 0.024365 0.006961 0.017850 6.24723 4.91528 6.83571 0.024365 -0.006961 0.017850 12.82400 4.91528 2.65296 -0.024365 -0.006961 -0.017850 13.14844 -0.00000 7.75104 -0.011793 -0.000000 0.014278 5.92280 -0.00000 1.73764 0.011793 0.000000 -0.014278 12.23209 -0.00000 9.06576 -0.000637 0.000000 -0.021936 6.83915 -0.00000 0.42292 0.000637 -0.000000 0.021936 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9431531900 eV energy without entropy= -676.9431531900 energy(sigma->0) = -676.94315319 d Force = 0.3379277E-02[ 0.147E-02, 0.528E-02] d Energy = 0.4097371E-02-0.718E-03 d Force =-0.2942134E+01[-0.294E+01,-0.294E+01] d Ewald =-0.5050765E+01 0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004097 1 .order -0.003580 -0.005508 -0.001652 (g-gl).g = 0.259E-01 g.g = 0.277E-01 gl.gl = 0.275E-01 g(Force) = 0.261E-01 g(Stress)= 0.152E-02 ortho =-0.320E-02 gamma = 0.94247 trial = 0.22359 opt step = 0.27201 (harmonic = 0.31942) maximal distance =0.01095626 next E = -676.943337 (d E = -0.00428) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1750858E-03 (-0.1263763E-01) number of electron 560.0000071 magnetization augmentation part 35.1288562 magnetization free energy = -0.676943373776E+03 energy without entropy= -0.676943373776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2691482E-03 (-0.3240385E-03) number of electron 560.0000071 magnetization augmentation part 35.1265958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.676943642924E+03 energy without entropy= -0.676943642924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1831954E-04 (-0.5783828E-05) number of electron 560.0000071 magnetization augmentation part 35.1265958 magnetization free energy = -0.676943624605E+03 energy without entropy= -0.676943624605E+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 -35.6825 2 -35.6825 3 -35.3261 4 -35.3261 5 -35.2478 6 -35.2478 7 -35.2478 8 -35.2478 9 -39.3326 10 -40.2579 11 -39.2423 12 -39.2423 13 -39.1541 14 -39.1541 15 -39.1541 16 -39.1541 17 -95.1385 18 -95.1385 19 -95.1385 20 -95.1385 21 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=-0.6376564E+00[-0.638E+00,-0.638E+00] d Ewald =-0.1094337E+01 0.457E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4580263E-03 (-0.4944205E-01) number of electron 560.0000074 magnetization augmentation part 35.1320791 magnetization free energy = -0.676943184898E+03 energy without entropy= -0.676943184898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1008923E-02 (-0.1203640E-02) number of electron 560.0000074 magnetization augmentation part 35.1277835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.676944193821E+03 energy without entropy= -0.676944193821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6807092E-04 (-0.2181413E-04) number of electron 560.0000074 magnetization augmentation part 35.1277835 magnetization free energy = -0.676944125750E+03 energy without entropy= -0.676944125750E+03 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-0.00000 0.42324 -0.001366 -0.000000 0.027199 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9441257497 eV energy without entropy= -676.9441257497 energy(sigma->0) = -676.94412575 d Force = 0.4177469E-03[ 0.972E-04, 0.738E-03] d Energy = 0.5011451E-03-0.834E-04 d Force =-0.1275938E+01[-0.128E+01,-0.128E+01] d Ewald =-0.2189302E+01 0.913E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2498453E-02 (-0.6587659E-01) number of electron 560.0000082 magnetization augmentation part 35.1299937 magnetization free energy = -0.676946692274E+03 energy without entropy= -0.676946692274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1110026E-02 (-0.1504673E-02) number of electron 560.0000082 magnetization augmentation part 35.1235465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.676947802299E+03 energy without entropy= -0.676947802299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1033291E-03 (-0.4335560E-04) number of electron 560.0000082 magnetization augmentation part 35.1221540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 1.0997 1.6615 free energy = -0.676947698970E+03 energy without entropy= -0.676947698970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1563735E-04 (-0.2133487E-04) number of electron 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-.302E-13 0.160E-13 -.160E-13 -.146E-10 0.151E-10 0.388E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39530 -0.00000 3.97219 -0.000627 0.000000 -0.027711 5.67562 -0.00000 5.52061 0.000627 -0.000000 0.027711 2.95082 -0.00000 8.96277 0.013157 -0.000000 0.003763 16.12010 -0.00000 0.53003 -0.013157 0.000000 -0.003763 23.02951 4.97355 8.00739 0.001826 0.000055 -0.011656 16.00505 4.97355 1.33550 -0.001826 0.000055 0.011656 6.02323 3.16177 1.41045 -0.001826 -0.000055 0.011656 13.04769 3.16177 8.08235 0.001826 -0.000055 -0.011656 9.53546 -0.00000 4.74640 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.54455 4.06766 4.78387 -0.000000 0.000000 0.000000 14.52637 4.06766 4.70892 -0.000000 0.000000 0.000000 19.76071 4.01494 2.26091 0.002074 -0.008547 -0.020091 19.27385 4.01494 7.08198 -0.002074 -0.008547 0.020091 9.29203 4.12037 7.15693 -0.002074 0.008547 0.020091 9.77889 4.12037 2.33586 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-0.000165 10.60959 1.81900 2.54126 -0.002870 -0.015576 0.000165 20.54672 1.72610 6.04646 0.009675 -0.013233 0.015618 18.48784 1.72610 3.29643 -0.009675 -0.013233 -0.015618 8.50602 6.40922 3.37138 -0.009675 0.013233 -0.015618 10.56490 6.40922 6.12141 0.009675 0.013233 0.015618 19.07656 1.43840 6.52834 -0.000241 0.003867 -0.037917 19.95800 1.43840 2.81455 0.000241 0.003867 0.037917 9.97619 6.69692 2.88951 0.000241 -0.003867 0.037917 9.09474 6.69692 6.60329 -0.000241 -0.003867 -0.037917 3.81849 2.05855 3.13274 -0.006624 -0.009456 -0.008415 15.25243 2.05855 6.36005 0.006624 -0.009456 0.008415 25.23425 6.07676 6.28510 0.006624 0.009456 0.008415 13.80031 6.07676 3.05779 -0.006624 0.009456 -0.008415 22.80520 3.21782 2.58015 -0.004063 0.004499 -0.005904 16.22936 3.21782 6.76274 0.004063 0.004499 0.005904 6.24754 4.91750 6.83769 0.004063 -0.004499 0.005904 12.82338 4.91750 2.65510 -0.004063 -0.004499 -0.005904 13.14435 -0.00000 7.75433 0.016843 -0.000000 0.005399 5.92657 -0.00000 1.73847 -0.016843 0.000000 -0.005399 12.22883 -0.00000 9.06892 0.000803 0.000000 -0.008655 6.84209 -0.00000 0.42388 -0.000803 -0.000000 0.008655 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9476833330 eV energy without entropy= -676.9476833330 energy(sigma->0) = -676.94768333 d Force = 0.3296991E-02[ 0.249E-02, 0.411E-02] d Energy = 0.3557583E-02-0.261E-03 d Force = 0.7055709E+00[ 0.706E+00, 0.706E+00] d Ewald =-0.8765157E+00 0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003558 1 .order -0.003439 -0.004302 -0.002575 (g-gl).g = 0.111E-01 g.g = 0.163E-01 gl.gl = 0.277E-01 g(Force) = 0.159E-01 g(Stress)= 0.431E-03 ortho = 0.186E-02 gamma = 0.40080 trial = 0.25264 opt step = 0.62918 (harmonic = 0.62918) maximal distance =0.01152327 next E = -676.949483 (d E = -0.00536) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3950881E-04 (-0.1482681E+00) number of electron 560.0000092 magnetization augmentation part 35.1266771 magnetization free energy = -0.676947738479E+03 energy without entropy= -0.676947738479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2618344E-02 (-0.3511569E-02) number of electron 560.0000092 magnetization augmentation part 35.1169822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 0.9616 free energy = -0.676950356823E+03 energy without entropy= -0.676950356823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2500781E-03 (-0.1000324E-03) number of electron 560.0000092 magnetization augmentation part 35.1150557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 1.0926 1.6357 free energy = -0.676950106744E+03 energy without entropy= -0.676950106744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4863657E-04 (-0.4953198E-04) number of electron 560.0000092 magnetization augmentation part 35.1150557 magnetization free energy = -0.676950058108E+03 energy without entropy= -0.676950058108E+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 -35.6794 2 -35.6794 3 -35.3241 4 -35.3241 5 -35.2521 6 -35.2521 7 -35.2521 8 -35.2521 9 -39.3158 10 -40.2795 11 -39.2501 12 -39.2501 13 -39.1583 14 -39.1583 15 -39.1583 16 -39.1583 17 -95.1413 18 -95.1412 19 -95.1413 20 -95.1412 21 -95.0154 22 -95.0154 23 -95.0154 24 -95.0154 25 -94.0657 26 -94.0657 27 -94.0706 28 -94.0706 29 -93.3828 30 -93.3828 31 -93.3828 32 -93.3828 33 -74.5784 34 -74.5784 35 -74.5784 36 -74.5784 37 -74.5772 38 -74.5772 39 -74.5772 40 -74.5772 41 -74.6731 42 -74.6731 43 -74.6731 44 -74.6731 45 -74.8075 46 -74.8074 47 -74.8075 48 -74.8074 49 -74.7713 50 -74.7714 51 -74.7713 52 -74.7714 53 -74.6467 54 -74.6466 55 -74.6467 56 -74.6466 57 -74.7274 58 -74.7274 59 -74.7274 60 -74.7274 61 -74.3154 62 -74.3154 63 -74.3154 64 -74.3154 65 -75.6935 66 -75.6935 67 -75.0510 68 -75.0510 69 -75.3588 70 -75.3588 71 -75.3588 72 -75.3588 73 -74.9624 74 -74.9624 75 -74.9624 76 -74.9624 77 -75.0540 78 -75.0540 79 -75.0540 80 -75.0540 81 -75.2314 82 -75.2314 83 -75.2314 84 -75.2314 85 -75.1489 86 -75.1489 87 -39.0616 88 -39.0616 89 -38.9783 90 -38.9783 91 -38.0807 92 -38.0807 93 -39.1280 94 -39.1280 95 -38.4093 96 -38.4094 97 -38.4093 98 -38.4094 99 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15.25090 2.05860 6.36248 0.006605 0.009841 0.004626 25.23180 6.07823 6.28834 0.006605 -0.009841 0.004626 13.79998 6.07823 3.05949 -0.006605 -0.009841 -0.004626 22.80303 3.21792 2.58232 0.038283 -0.002489 0.016871 16.22876 3.21792 6.76551 -0.038283 -0.002489 -0.016871 6.24785 4.91891 6.83966 -0.038283 0.002489 -0.016871 12.82212 4.91891 2.65647 0.038283 0.002489 0.016871 13.14148 -0.00000 7.75706 0.021583 -0.000000 0.002204 5.92849 -0.00000 1.73906 -0.021583 0.000000 -0.002204 12.22639 -0.00000 9.07128 0.000543 -0.000000 0.018105 6.84358 -0.00000 0.42484 -0.000543 0.000000 -0.018105 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9500581079 eV energy without entropy= -676.9500581079 energy(sigma->0) = -676.95005811 d Force = 0.1957559E-02[ 0.209E-03, 0.371E-02] d Energy = 0.2374775E-02-0.417E-03 d Force = 0.1051996E+01[ 0.105E+01, 0.105E+01] d Ewald =-0.1304271E+01 0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1595544E-02 (-0.7723834E-01) number of electron 560.0000099 magnetization augmentation part 35.1186754 magnetization free energy = -0.676951702289E+03 energy without entropy= -0.676951702289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1330706E-02 (-0.1856255E-02) number of electron 560.0000099 magnetization augmentation part 35.1176353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.676953032995E+03 energy without entropy= -0.676953032995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1191879E-03 (-0.6090572E-04) number of electron 560.0000099 magnetization augmentation part 35.1175778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 1.0930 1.6112 free energy = -0.676952913807E+03 energy without entropy= -0.676952913807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.2848799E-04 (-0.2316896E-04) number of electron 560.0000099 magnetization augmentation part 35.1175778 magnetization free energy = -0.676952885319E+03 energy without entropy= -0.676952885319E+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 -35.6780 2 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5.40539 9.40154 -0.021549 0.012867 -0.015517 4.10887 -0.00000 2.61641 0.006339 -0.000000 0.010587 14.95813 -0.00000 6.88155 -0.006339 0.000000 -0.010587 2.13469 -0.00000 5.84745 -0.017745 0.000000 -0.024365 16.93231 -0.00000 3.65051 0.017745 -0.000000 0.024365 23.50050 6.36034 1.14012 0.001424 0.000742 -0.006655 15.52485 6.36034 8.21024 -0.001424 0.000742 0.006655 5.54567 1.77696 8.28404 -0.001424 -0.000742 0.006655 13.52132 1.77696 1.21392 0.001424 -0.000742 -0.006655 20.50013 3.72769 8.70189 -0.021016 0.023623 0.023684 18.52522 3.72769 0.64847 0.021016 0.023623 -0.023684 8.54604 4.40961 0.72227 0.021016 -0.023623 -0.023684 10.52095 4.40961 8.77569 -0.021016 -0.023623 0.023684 21.02510 4.26876 3.91198 -0.012430 0.030337 0.001553 18.00025 4.26876 5.43838 0.012430 0.030337 -0.001553 8.02107 3.86854 5.51218 0.012430 -0.030337 -0.001553 11.04592 3.86854 3.98578 -0.012430 -0.030337 0.001553 20.86100 5.09325 6.19279 -0.002423 -0.011407 -0.028256 18.16435 5.09325 3.15756 0.002423 -0.011407 0.028256 8.18517 3.04405 3.23137 0.002423 0.011407 0.028256 10.88183 3.04405 6.26660 -0.002423 0.011407 -0.028256 20.97421 6.67404 4.31159 -0.000722 -0.008298 -0.004512 18.05113 6.67404 5.03877 0.000722 -0.008298 0.004512 8.07196 1.46326 5.11257 0.000722 0.008298 0.004512 10.99504 1.46326 4.38539 -0.000722 0.008298 -0.004512 20.50566 1.35829 9.33826 -0.021126 -0.016359 -0.006125 18.51968 1.35829 0.01210 0.021126 -0.016359 0.006125 8.54051 6.77901 0.08590 0.021126 0.016359 0.006125 10.52649 6.77901 9.41206 -0.021126 0.016359 -0.006125 21.45457 3.09077 1.40179 0.002993 0.000542 0.014261 17.57078 3.09077 7.94856 -0.002993 0.000542 -0.014261 7.59160 5.04654 8.02237 -0.002993 -0.000542 -0.014261 11.47540 5.04654 1.47560 0.002993 -0.000542 0.014261 22.91507 5.41116 4.94468 -0.014923 -0.005910 -0.007614 16.11027 5.41116 4.40567 0.014923 -0.005910 0.007614 6.13110 2.72614 4.47948 0.014923 0.005910 0.007614 12.93590 2.72614 5.01849 -0.014923 0.005910 -0.007614 3.42415 2.69462 0.11027 0.025698 0.006674 0.000269 15.64285 2.69462 9.38770 -0.025698 0.006674 -0.000269 25.62202 5.44268 9.31389 -0.025698 -0.006674 -0.000269 13.40332 5.44268 0.03646 0.025698 -0.006674 0.000269 1.01084 -0.00000 2.88924 0.019593 -0.000000 0.067010 18.05616 -0.00000 6.60872 -0.019593 0.000000 -0.067010 9.97751 -0.00000 6.74144 -0.021999 -0.000000 0.029513 9.08949 -0.00000 2.75652 0.021999 0.000000 -0.029513 3.68398 2.77577 6.19217 0.006633 0.007361 0.008815 15.38302 2.77577 3.30579 -0.006633 0.007361 -0.008815 25.36219 5.36153 3.23199 -0.006633 -0.007361 -0.008815 13.66315 5.36153 6.11837 0.006633 -0.007361 0.008815 20.46984 5.87280 1.59652 0.016316 0.009718 0.014162 18.55550 5.87280 7.75384 -0.016316 0.009718 -0.014162 8.57633 2.26450 7.82764 -0.016316 -0.009718 -0.014162 10.49067 2.26450 1.67032 0.016316 -0.009718 0.014162 19.71044 2.16258 6.32009 0.015714 -0.011925 0.017507 19.31490 2.16258 3.03026 -0.015714 -0.011925 -0.017507 9.33573 5.97472 3.10407 -0.015714 0.011925 -0.017507 9.73127 5.97472 6.39389 0.015714 0.011925 0.017507 3.68396 3.03386 3.22318 -0.018364 -0.017283 -0.003788 15.38303 3.03386 6.27479 0.018364 -0.017283 0.003788 25.36221 5.10344 6.20098 0.018364 0.017283 0.003788 13.66314 5.10344 3.14937 -0.018364 0.017283 -0.003788 12.20444 -0.00000 8.09115 -0.009649 0.000000 -0.010352 6.86256 -0.00000 1.40682 0.009649 -0.000000 0.010352 1.90177 -0.00000 2.45880 0.007982 -0.000000 0.021448 17.16522 -0.00000 7.03916 -0.007982 0.000000 -0.021448 1.26275 -0.00000 3.85344 0.018745 0.000000 -0.009305 17.80425 -0.00000 5.64452 -0.018745 -0.000000 0.009305 10.87928 -0.00000 7.18215 -0.013380 0.000000 -0.001711 8.18772 -0.00000 2.31581 0.013380 -0.000000 0.001711 9.35712 -0.00000 7.49020 0.000101 -0.000000 0.024140 9.70987 -0.00000 2.00776 -0.000101 0.000000 -0.024140 4.29818 2.44319 6.91786 0.004354 0.005054 0.006128 14.76882 2.44319 2.58010 -0.004354 0.005054 -0.006128 24.74799 5.69411 2.50630 -0.004354 -0.005054 -0.006128 14.27735 5.69411 6.84406 0.004354 -0.005054 0.006128 3.10764 2.01306 5.95495 -0.001811 -0.004326 0.002262 15.95936 2.01306 3.54301 0.001811 -0.004326 -0.002262 25.93853 6.12424 3.46921 0.001811 0.004326 -0.002262 13.08681 6.12424 5.88115 -0.001811 0.004326 0.002262 21.38991 5.86080 1.22908 -0.019085 -0.002877 0.006068 17.63544 5.86080 8.12128 0.019085 -0.002877 -0.006068 7.65626 2.27650 8.19508 0.019085 0.002877 -0.006068 11.41074 2.27650 1.30288 -0.019085 0.002877 0.006068 20.58352 6.31589 2.47135 -0.007131 0.005221 -0.026234 18.44182 6.31589 6.87900 0.007131 0.005221 0.026234 8.46265 1.82142 6.95281 0.007131 -0.005221 0.026234 10.60435 1.82142 2.54516 -0.007131 -0.005221 -0.026234 20.54336 1.72341 6.05711 0.004435 -0.007303 0.017526 18.48199 1.72341 3.29324 -0.004435 -0.007303 -0.017526 8.50281 6.41389 3.36705 -0.004435 0.007303 -0.017526 10.56418 6.41389 6.13092 0.004435 0.007303 0.017526 19.06952 1.43744 6.52647 -0.014600 -0.006301 -0.033015 19.95582 1.43744 2.82389 0.014600 -0.006301 0.033015 9.97665 6.69987 2.89769 0.014600 0.006301 0.033015 9.09035 6.69987 6.60027 -0.014600 0.006301 -0.033015 3.81885 2.05866 3.13409 -0.006316 0.004715 -0.004737 15.24815 2.05866 6.36388 0.006316 0.004715 0.004737 25.22732 6.07864 6.29007 0.006316 -0.004715 0.004737 13.79802 6.07864 3.06028 -0.006316 -0.004715 -0.004737 22.79957 3.21775 2.58359 0.015857 0.001462 0.004665 16.22577 3.21775 6.76676 -0.015857 0.001462 -0.004665 6.24660 4.91955 6.84057 -0.015857 -0.001462 -0.004665 12.82040 4.91955 2.65740 0.015857 -0.001462 0.004665 13.13833 -0.00000 7.75865 0.008041 -0.000000 0.001702 5.92866 -0.00000 1.73931 -0.008041 0.000000 -0.001702 12.22327 -0.00000 9.07292 -0.003321 -0.000000 0.005333 6.84373 -0.00000 0.42505 0.003321 0.000000 -0.005333 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9528853192 eV energy without entropy= -676.9528853192 energy(sigma->0) = -676.95288532 d Force = 0.2562706E-02[ 0.137E-02, 0.376E-02] d Energy = 0.2827211E-02-0.265E-03 d Force =-0.1928050E-01[-0.208E-01,-0.177E-01] d Ewald =-0.5110691E+00 0.492E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002827 1 .order -0.002615 -0.003889 -0.001342 (g-gl).g = 0.120E-01 g.g = 0.115E-01 gl.gl = 0.163E-01 g(Force) = 0.111E-01 g(Stress)= 0.443E-03 ortho = 0.488E-03 gamma = 0.73415 trial = 0.32795 opt step = 0.50067 (harmonic = 0.50067) maximal distance =0.00713780 next E = -676.953027 (d E = -0.00297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6163541E-04 (-0.2138831E-01) number of electron 560.0000102 magnetization augmentation part 35.1192419 magnetization free energy = -0.676952975443E+03 energy without entropy= -0.676952975443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3667661E-03 (-0.5197328E-03) number of electron 560.0000102 magnetization augmentation part 35.1185933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 1.0380 free energy = -0.676953342209E+03 energy without entropy= -0.676953342209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3458872E-04 (-0.1668836E-04) number of electron 560.0000102 magnetization augmentation part 35.1185933 magnetization free energy = -0.676953307620E+03 energy without entropy= -0.676953307620E+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 -35.6780 2 -35.6780 3 -35.3199 4 -35.3199 5 -35.2521 6 -35.2521 7 -35.2521 8 -35.2521 9 -39.3288 10 -40.2741 11 -39.2431 12 -39.2432 13 -39.1576 14 -39.1576 15 -39.1576 16 -39.1576 17 -95.1425 18 -95.1425 19 -95.1425 20 -95.1425 21 -95.0161 22 -95.0161 23 -95.0161 24 -95.0161 25 -94.0620 26 -94.0620 27 -94.0723 28 -94.0723 29 -93.3854 30 -93.3854 31 -93.3854 32 -93.3854 33 -74.5861 34 -74.5861 35 -74.5861 36 -74.5861 37 -74.5822 38 -74.5822 39 -74.5822 40 -74.5822 41 -74.6710 42 -74.6710 43 -74.6710 44 -74.6710 45 -74.8325 46 -74.8325 47 -74.8325 48 -74.8325 49 -74.7595 50 -74.7595 51 -74.7595 52 -74.7595 53 -74.6485 54 -74.6484 55 -74.6485 56 -74.6484 57 -74.7037 58 -74.7036 59 -74.7037 60 -74.7036 61 -74.3173 62 -74.3173 63 -74.3173 64 -74.3173 65 -75.6864 66 -75.6864 67 -75.0581 68 -75.0581 69 -75.3537 70 -75.3537 71 -75.3537 72 -75.3537 73 -74.9667 74 -74.9667 75 -74.9667 76 -74.9667 77 -75.0558 78 -75.0558 79 -75.0558 80 -75.0558 81 -75.2280 82 -75.2280 83 -75.2280 84 -75.2280 85 -75.1511 86 -75.1511 87 -39.0990 88 -39.0990 89 -38.9851 90 -38.9851 91 -38.0803 92 -38.0803 93 -39.1192 94 -39.1192 95 -38.3956 96 -38.3957 97 -38.3956 98 -38.3957 99 -38.9943 100 -38.9944 101 -38.9943 102 -38.9944 103 -38.3303 104 -38.3303 105 -38.3303 106 -38.3303 107 -38.6208 108 -38.6209 109 -38.6208 110 -38.6209 111 -38.8420 112 -38.8425 113 -38.8420 114 -38.8425 115 -38.4905 116 -38.4906 117 -38.4905 118 -38.4906 119 -38.7638 120 -38.7639 121 -38.7638 122 -38.7639 123 -38.4207 124 -38.4204 125 -38.4207 126 -38.4204 127 -38.6491 128 -38.6491 129 -38.7723 130 -38.7723 E-fermi : -0.2821 XC(G=0): -8.4107 alpha+bet : -7.5258 Fermi energy: -0.2821003857 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3939 2.00000 2 -28.3939 2.00000 3 -28.0518 2.00000 4 -28.0517 2.00000 5 -27.9769 2.00000 6 -27.9768 2.00000 7 -27.9707 2.00000 8 -27.9706 2.00000 9 -23.5246 2.00000 10 -23.5172 2.00000 11 -23.4655 2.00000 12 -23.4636 2.00000 13 -23.4102 2.00000 14 -23.4011 2.00000 15 -23.3572 2.00000 16 -23.3503 2.00000 17 -20.3997 2.00000 18 -20.3873 2.00000 19 -20.0424 2.00000 20 -20.0311 2.00000 21 -20.0260 2.00000 22 -20.0180 2.00000 23 -19.9431 2.00000 24 -19.9405 2.00000 25 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15.24671 2.05869 6.36461 0.006259 0.002103 0.004792 25.22497 6.07886 6.29098 0.006259 -0.002103 0.004792 13.79699 6.07886 3.06070 -0.006259 -0.002103 -0.004792 22.79775 3.21766 2.58426 0.004203 0.003437 -0.001630 16.22421 3.21766 6.76742 -0.004203 0.003437 0.001630 6.24595 4.91989 6.84105 -0.004203 -0.003437 0.001630 12.81949 4.91989 2.65789 0.004203 -0.003437 -0.001630 13.13668 -0.00000 7.75949 0.000994 -0.000000 0.001216 5.92875 -0.00000 1.73944 -0.000994 0.000000 -0.001216 12.22163 -0.00000 9.07377 -0.005266 0.000000 -0.001824 6.84380 -0.00000 0.42516 0.005266 -0.000000 0.001824 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9533076199 eV energy without entropy= -676.9533076199 energy(sigma->0) = -676.95330762 d Force = 0.4213041E-03[ 0.123E-03, 0.720E-03] d Energy = 0.4223007E-03-0.997E-06 d Force =-0.1153080E-01[-0.120E-01,-0.111E-01] d Ewald =-0.2702109E+00 0.259E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1094872E-02 (-0.5241244E-01) number of electron 560.0000105 magnetization augmentation part 35.1187152 magnetization free energy = -0.676954437081E+03 energy without entropy= -0.676954437081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9656465E-03 (-0.1156109E-02) number of electron 560.0000105 magnetization augmentation part 35.1216645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.9798 free energy = -0.676955402727E+03 energy without entropy= -0.676955402727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8673645E-04 (-0.2470764E-04) number of electron 560.0000105 magnetization augmentation part 35.1216645 magnetization free energy = -0.676955315991E+03 energy without entropy= -0.676955315991E+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 -35.6763 2 -35.6763 3 -35.3174 4 -35.3174 5 -35.2508 6 -35.2508 7 -35.2508 8 -35.2508 9 -39.3303 10 -40.2710 11 -39.2426 12 -39.2426 13 -39.1557 14 -39.1557 15 -39.1557 16 -39.1557 17 -95.1404 18 -95.1404 19 -95.1404 20 -95.1404 21 -95.0155 22 -95.0155 23 -95.0155 24 -95.0155 25 -94.0613 26 -94.0613 27 -94.0715 28 -94.0715 29 -93.3848 30 -93.3848 31 -93.3848 32 -93.3848 33 -74.5834 34 -74.5834 35 -74.5834 36 -74.5834 37 -74.5795 38 -74.5795 39 -74.5795 40 -74.5795 41 -74.6669 42 -74.6669 43 -74.6669 44 -74.6669 45 -74.8291 46 -74.8291 47 -74.8291 48 -74.8291 49 -74.7603 50 -74.7603 51 -74.7603 52 -74.7603 53 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alpha+bet : -7.5267 Fermi energy: -0.2820953090 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3924 2.00000 2 -28.3924 2.00000 3 -28.0494 2.00000 4 -28.0493 2.00000 5 -27.9756 2.00000 6 -27.9756 2.00000 7 -27.9694 2.00000 8 -27.9694 2.00000 9 -23.5270 2.00000 10 -23.5196 2.00000 11 -23.4680 2.00000 12 -23.4661 2.00000 13 -23.4070 2.00000 14 -23.3979 2.00000 15 -23.3540 2.00000 16 -23.3471 2.00000 17 -20.4043 2.00000 18 -20.3920 2.00000 19 -20.0440 2.00000 20 -20.0315 2.00000 21 -20.0273 2.00000 22 -20.0205 2.00000 23 -19.9416 2.00000 24 -19.9390 2.00000 25 -19.8820 2.00000 26 -19.8781 2.00000 27 -19.8290 2.00000 28 -19.8211 2.00000 29 -19.7527 2.00000 30 -19.7485 2.00000 31 -19.7484 2.00000 32 -19.7358 2.00000 33 -19.7113 2.00000 34 -19.6963 2.00000 35 -19.6494 2.00000 36 -19.6245 2.00000 37 -19.4889 2.00000 38 -19.4724 2.00000 39 -19.3656 2.00000 40 -19.3470 2.00000 41 -19.3353 2.00000 42 -19.3088 2.00000 43 -19.3051 2.00000 44 -19.3005 2.00000 45 -19.2894 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6.9237 0.00000 297 7.0561 0.00000 298 7.0615 0.00000 299 7.1132 0.00000 300 7.2552 0.00000 301 7.3171 0.00000 302 7.3509 0.00000 303 7.3530 0.00000 304 7.3702 0.00000 305 7.4081 0.00000 306 7.4385 0.00000 307 7.4671 0.00000 308 7.4957 0.00000 309 7.5070 0.00000 310 7.6317 0.00000 311 7.6594 0.00000 312 7.6633 0.00000 313 7.8013 0.00000 314 7.8048 0.00000 315 7.8222 0.00000 316 7.8246 0.00000 317 7.8478 0.00000 318 7.8939 0.00000 319 7.9161 0.00000 320 7.9215 0.00000 321 7.9245 0.00000 322 7.9992 0.00000 323 8.0397 0.00000 324 8.0414 0.00000 325 8.0813 0.00000 326 8.0899 0.00000 327 8.1016 0.00000 328 8.1415 0.00000 329 8.1928 0.00000 330 8.2776 0.00000 331 8.2888 0.00000 332 8.2900 0.00000 333 8.3543 0.00000 334 8.3650 0.00000 335 8.4160 0.00000 336 8.4208 0.00000 337 8.4439 0.00000 338 8.4726 0.00000 339 8.5046 0.00000 340 8.5107 0.00000 341 8.5281 0.00000 342 8.5466 0.00000 343 8.5781 0.00000 344 8.5975 0.00000 345 8.6604 0.00000 346 8.6882 0.00000 347 8.7096 0.00000 348 8.7275 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-0.001836 12.21904 -0.00000 9.07410 -0.007427 0.000000 -0.009190 6.84399 -0.00000 0.42511 0.007427 -0.000000 0.009190 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9553159909 eV energy without entropy= -676.9553159909 energy(sigma->0) = -676.95531599 d Force = 0.2039602E-02[ 0.161E-02, 0.247E-02] d Energy = 0.2008371E-02 0.312E-04 d Force = 0.2654412E+00[ 0.264E+00, 0.267E+00] d Ewald = 0.8124554E+00-0.547E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002008 1 .order -0.002023 -0.002471 -0.001576 (g-gl).g = 0.741E-02 g.g = 0.654E-02 gl.gl = 0.115E-01 g(Force) = 0.635E-02 g(Stress)= 0.190E-03 ortho = 0.434E-03 gamma = 0.64477 trial = 0.36249 opt step = 1.00053 (harmonic = 1.00053) maximal distance =0.01289715 next E = -676.956718 (d E = -0.00341) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1468038E-02 (-0.1617994E+00) number of electron 560.0000110 magnetization augmentation part 35.1224988 magnetization free energy = -0.676953934690E+03 energy without entropy= -0.676953934690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2929159E-02 (-0.3515332E-02) number of electron 560.0000110 magnetization augmentation part 35.1275377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.676956863849E+03 energy without entropy= -0.676956863849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2586945E-03 (-0.7419427E-04) number of electron 560.0000110 magnetization augmentation part 35.1285959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 1.0732 1.9028 free energy = -0.676956605154E+03 energy without entropy= -0.676956605154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1614191E-04 (-0.5394205E-04) number of electron 560.0000110 magnetization augmentation part 35.1285959 magnetization free energy = -0.676956589012E+03 energy without entropy= -0.676956589012E+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 -35.6748 2 -35.6748 3 -35.3167 4 -35.3167 5 -35.2512 6 -35.2512 7 -35.2512 8 -35.2512 9 -39.3244 10 -40.2697 11 -39.2462 12 -39.2463 13 -39.1510 14 -39.1510 15 -39.1510 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8.0866 0.00000 326 8.0926 0.00000 327 8.1041 0.00000 328 8.1469 0.00000 329 8.1946 0.00000 330 8.2868 0.00000 331 8.2915 0.00000 332 8.2950 0.00000 333 8.3607 0.00000 334 8.3686 0.00000 335 8.4162 0.00000 336 8.4233 0.00000 337 8.4471 0.00000 338 8.4783 0.00000 339 8.5072 0.00000 340 8.5161 0.00000 341 8.5306 0.00000 342 8.5500 0.00000 343 8.5833 0.00000 344 8.6020 0.00000 345 8.6646 0.00000 346 8.6918 0.00000 347 8.7070 0.00000 348 8.7250 0.00000 349 8.7472 0.00000 350 8.8090 0.00000 351 8.8509 0.00000 352 8.9136 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3907 2.00000 2 -28.3907 2.00000 3 -28.0486 2.00000 4 -28.0486 2.00000 5 -27.9758 2.00000 6 -27.9758 2.00000 7 -27.9697 2.00000 8 -27.9697 2.00000 9 -23.5269 2.00000 10 -23.5212 2.00000 11 -23.4696 2.00000 12 -23.4663 2.00000 13 -23.4060 2.00000 14 -23.3961 2.00000 15 -23.3524 2.00000 16 -23.3461 2.00000 17 -20.4143 2.00000 18 -20.4021 2.00000 19 -20.0421 2.00000 20 -20.0355 2.00000 21 -20.0302 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15.24110 2.05850 6.36546 0.001702 -0.051186 0.008836 25.21598 6.07836 6.29167 0.001702 0.051186 0.008836 13.79260 6.07836 3.06046 -0.001702 0.051186 -0.008836 22.79098 3.21685 2.58441 -0.049517 0.011185 -0.030434 16.21760 3.21685 6.76771 0.049517 0.011185 0.030434 6.24272 4.92001 6.84150 0.049517 -0.011185 0.030434 12.81610 4.92001 2.65820 -0.049517 -0.011185 -0.030434 13.12991 -0.00000 7.76056 -0.032522 -0.000000 0.003880 5.92891 -0.00000 1.73915 0.032522 0.000000 -0.003880 12.21449 -0.00000 9.07468 -0.011677 0.000000 -0.021744 6.84433 -0.00000 0.42503 0.011677 -0.000000 0.021744 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9565890121 eV energy without entropy= -676.9565890121 energy(sigma->0) = -676.95658901 d Force = 0.1193105E-02[-0.452E-03, 0.284E-02] d Energy = 0.1273021E-02-0.799E-04 d Force = 0.4578551E+00[ 0.452E+00, 0.464E+00] d Ewald = 0.1420351E+01-0.962E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7804544E-03 (-0.7859661E-02) number of electron 560.0000111 magnetization augmentation part 35.1273121 magnetization free energy = -0.676957385608E+03 energy without entropy= -0.676957385608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1530959E-03 (-0.1753924E-03) number of electron 560.0000111 magnetization augmentation part 35.1276065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 0.9567 free energy = -0.676957538704E+03 energy without entropy= -0.676957538704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.7084702E-05 (-0.2774899E-05) number of electron 560.0000111 magnetization augmentation part 35.1276065 magnetization free energy = -0.676957531620E+03 energy without entropy= -0.676957531620E+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 -35.6738 2 -35.6738 3 -35.3166 4 -35.3166 5 -35.2512 6 -35.2512 7 -35.2512 8 -35.2512 9 -39.3223 10 -40.2701 11 -39.2461 12 -39.2462 13 -39.1504 14 -39.1504 15 -39.1504 16 -39.1504 17 -95.1319 18 -95.1319 19 -95.1319 20 -95.1319 21 -95.0210 22 -95.0210 23 -95.0210 24 -95.0210 25 -94.0641 26 -94.0641 27 -94.0717 28 -94.0717 29 -93.3842 30 -93.3842 31 -93.3842 32 -93.3842 33 -74.5835 34 -74.5835 35 -74.5835 36 -74.5835 37 -74.5711 38 -74.5711 39 -74.5711 40 -74.5711 41 -74.6566 42 -74.6566 43 -74.6566 44 -74.6566 45 -74.8172 46 -74.8172 47 -74.8172 48 -74.8172 49 -74.7659 50 -74.7660 51 -74.7659 52 -74.7660 53 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-.178E-14 0.201E-10 -.578E-11 0.122E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38367 -0.00000 3.97291 0.002494 0.000000 -0.025514 5.67464 -0.00000 5.52692 -0.002494 -0.000000 0.025514 2.95815 -0.00000 8.97828 0.007697 -0.000000 0.000171 16.10016 -0.00000 0.52155 -0.007697 0.000000 -0.000171 23.01177 4.97315 8.01365 0.003568 0.001441 -0.013890 15.99581 4.97315 1.33849 -0.003568 0.001441 0.013890 6.02118 3.16353 1.41234 -0.003568 -0.001441 0.013890 13.03713 3.16353 8.08750 0.003568 -0.001441 -0.013890 9.52915 -0.00000 4.74992 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.54184 4.06834 4.78684 0.000000 -0.000000 -0.000000 14.51647 4.06834 4.71299 0.000000 -0.000000 -0.000000 19.74708 4.00992 2.26242 -0.003783 0.003419 0.004197 19.26050 4.00992 7.08973 0.003783 0.003419 -0.004197 9.28586 4.12676 7.16357 0.003783 -0.003419 -0.004197 9.77245 4.12676 2.33626 -0.003783 -0.003419 0.004197 21.41535 5.33514 4.84252 -0.028931 -0.017974 0.014224 17.59223 5.33514 4.50963 0.028931 -0.017974 -0.014224 7.61760 2.80154 4.58347 0.028931 0.017974 -0.014224 11.44071 2.80154 4.91636 -0.028931 0.017974 0.014224 17.10500 2.73053 9.32823 0.008548 0.002098 0.023346 21.90258 2.73053 0.02391 -0.008548 0.002098 -0.023346 11.92794 5.40615 0.09775 -0.008548 -0.002098 -0.023346 7.13037 5.40615 9.40208 0.008548 -0.002098 0.023346 4.11084 -0.00000 2.62048 0.012279 -0.000000 0.005095 14.94747 -0.00000 6.87935 -0.012279 0.000000 -0.005095 2.13591 -0.00000 5.85529 -0.006649 0.000000 -0.009396 16.92240 -0.00000 3.64455 0.006649 -0.000000 0.009396 23.48695 6.36059 1.13920 0.003044 -0.000909 -0.009176 15.52063 6.36059 8.21295 -0.003044 -0.000909 0.009176 5.54599 1.77609 8.28679 -0.003044 0.000909 0.009176 13.51231 1.77609 1.21304 0.003044 0.000909 -0.009176 20.49010 3.72707 8.70385 0.011993 -0.029286 0.085177 18.51748 3.72707 0.64830 -0.011993 -0.029286 -0.085177 8.54285 4.40961 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10.59598 1.82287 2.54566 0.007657 -0.050083 0.060146 20.53592 1.71923 6.06671 0.030502 -0.022651 0.008746 18.47166 1.71923 3.28544 -0.030502 -0.022651 -0.008746 8.49703 6.41745 3.35928 -0.030502 0.022651 -0.008746 10.56128 6.41745 6.14055 0.030502 0.022651 0.008746 19.05654 1.43528 6.51828 -0.014990 -0.010180 -0.030729 19.95104 1.43528 2.83387 0.014990 -0.010180 0.030729 9.97641 6.70139 2.90771 0.014990 0.010180 0.030729 9.08190 6.70139 6.59212 -0.014990 0.010180 -0.030729 3.81766 2.05832 3.13422 -0.001414 -0.051351 -0.008250 15.24065 2.05832 6.36561 0.001414 -0.051351 0.008250 25.21529 6.07835 6.29177 0.001414 0.051351 0.008250 13.79229 6.07835 3.06038 -0.001414 0.051351 -0.008250 22.79044 3.21673 2.58432 -0.047541 0.010472 -0.028829 16.21714 3.21673 6.76783 0.047541 0.010472 0.028829 6.24250 4.91995 6.84167 0.047541 -0.010472 0.028829 12.81581 4.91995 2.65816 -0.047541 -0.010472 -0.028829 13.12913 -0.00000 7.76074 -0.032804 -0.000000 0.003126 5.92918 -0.00000 1.73909 0.032804 0.000000 -0.003126 12.21368 -0.00000 9.07479 -0.012232 0.000000 -0.022017 6.84463 -0.00000 0.42504 0.012232 -0.000000 0.022017 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9575316195 eV energy without entropy= -676.9575316195 energy(sigma->0) = -676.95753162 d Force = 0.9037268E-03[ 0.950E-03, 0.858E-03] d Energy = 0.9426075E-03-0.389E-04 d Force = 0.5077707E+00[ 0.508E+00, 0.508E+00] d Ewald = 0.6207452E+00-0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000943 1 .order -0.000888 -0.000840 -0.000935 (g-gl).g = 0.199E-01 g.g = 0.200E-01 gl.gl = 0.654E-02 g(Force) = 0.190E-01 g(Stress)= 0.963E-03 ortho =-0.114E-02 gamma = 3.04758 trial = 0.05091 opt step = 0.20365 (harmonic = 0.20365) maximal distance =0.00665477 next E = -676.960710 (d E = -0.00412) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1374381E-02 (-0.6945855E-01) number of electron 560.0000115 magnetization augmentation part 35.1253019 magnetization free energy = -0.676958913085E+03 energy without entropy= -0.676958913085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1284215E-02 (-0.1460219E-02) number of electron 560.0000115 magnetization augmentation part 35.1268089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 0.9099 free energy = -0.676960197300E+03 energy without entropy= -0.676960197300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7821787E-04 (-0.2599161E-04) number of electron 560.0000115 magnetization augmentation part 35.1268089 magnetization free energy = -0.676960119082E+03 energy without entropy= -0.676960119082E+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 -35.6719 2 -35.6719 3 -35.3160 4 -35.3160 5 -35.2504 6 -35.2504 7 -35.2504 8 -35.2504 9 -39.3194 10 -40.2697 11 -39.2448 12 -39.2448 13 -39.1496 14 -39.1496 15 -39.1496 16 -39.1496 17 -95.1293 18 -95.1293 19 -95.1293 20 -95.1293 21 -95.0223 22 -95.0223 23 -95.0223 24 -95.0223 25 -94.0652 26 -94.0652 27 -94.0751 28 -94.0751 29 -93.3840 30 -93.3840 31 -93.3840 32 -93.3840 33 -74.5851 34 -74.5851 35 -74.5851 36 -74.5851 37 -74.5708 38 -74.5709 39 -74.5708 40 -74.5709 41 -74.6548 42 -74.6548 43 -74.6548 44 -74.6548 45 -74.8116 46 -74.8116 47 -74.8116 48 -74.8116 49 -74.7692 50 -74.7692 51 -74.7692 52 -74.7692 53 -74.6568 54 -74.6568 55 -74.6568 56 -74.6568 57 -74.7056 58 -74.7056 59 -74.7056 60 -74.7056 61 -74.3220 62 -74.3220 63 -74.3220 64 -74.3220 65 -75.6809 66 -75.6809 67 -75.0523 68 -75.0523 69 -75.3533 70 -75.3533 71 -75.3533 72 -75.3533 73 -74.9641 74 -74.9641 75 -74.9641 76 -74.9641 77 -75.0482 78 -75.0482 79 -75.0482 80 -75.0482 81 -75.2286 82 -75.2286 83 -75.2286 84 -75.2286 85 -75.1500 86 -75.1500 87 -39.0777 88 -39.0777 89 -39.0266 90 -39.0266 91 -38.0749 92 -38.0749 93 -39.1351 94 -39.1351 95 -38.3988 96 -38.3989 97 -38.3988 98 -38.3989 99 -38.9835 100 -38.9836 101 -38.9835 102 -38.9836 103 -38.3436 104 -38.3437 105 -38.3436 106 -38.3437 107 -38.6386 108 -38.6387 109 -38.6386 110 -38.6387 111 -38.8451 112 -38.8454 113 -38.8451 114 -38.8454 115 -38.4756 116 -38.4757 117 -38.4756 118 -38.4757 119 -38.7808 120 -38.7810 121 -38.7808 122 -38.7810 123 -38.4332 124 -38.4330 125 -38.4332 126 -38.4330 127 -38.6407 128 -38.6407 129 -38.7648 130 -38.7648 E-fermi : -0.3974 XC(G=0): -8.4118 alpha+bet : -7.5289 Fermi energy: -0.3973572946 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- 13.38228 -0.00000 3.97187 0.001463 0.000000 -0.024050 5.67450 -0.00000 5.52834 -0.001463 -0.000000 0.024050 2.95946 -0.00000 8.98072 0.006021 0.000000 -0.001425 16.09732 -0.00000 0.51949 -0.006021 -0.000000 0.001425 23.00973 4.97263 8.01346 0.003743 0.001772 -0.013210 15.99487 4.97263 1.33876 -0.003743 0.001772 0.013210 6.02096 3.16352 1.41275 -0.003743 -0.001772 0.013210 13.03582 3.16352 8.08746 0.003743 -0.001772 -0.013210 9.52839 -0.00000 4.75011 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.54143 4.06807 4.78710 -0.000000 0.000000 0.000000 14.51534 4.06807 4.71311 -0.000000 0.000000 0.000000 19.74566 4.00864 2.26169 -0.004904 0.005684 0.008974 19.25893 4.00864 7.09053 0.004904 0.005684 -0.008974 9.28502 4.12750 7.16452 0.004904 -0.005684 -0.008974 9.77175 4.12750 2.33569 -0.004904 -0.005684 0.008974 21.41356 5.33437 4.84230 -0.030663 0.005109 0.011060 17.59104 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0.085345 21.01256 4.26821 3.91071 -0.013075 0.023027 -0.002951 17.99204 4.26821 5.44151 0.013075 0.023027 0.002951 8.01812 3.86794 5.51551 0.013075 -0.023027 0.002951 11.03865 3.86794 3.98470 -0.013075 -0.023027 -0.002951 20.85068 5.08999 6.19232 -0.039700 -0.016391 -0.003361 18.15392 5.08999 3.15990 0.039700 -0.016391 0.003361 8.18001 3.04616 3.23389 0.039700 0.016391 0.003361 10.87677 3.04616 6.26632 -0.039700 0.016391 -0.003361 20.96362 6.67326 4.31249 -0.019114 -0.001541 -0.002495 18.04098 6.67326 5.03973 0.019114 -0.001541 0.002495 8.06707 1.46288 5.11373 0.019114 0.001541 0.002495 10.98971 1.46288 4.38648 -0.019114 0.001541 -0.002495 20.49597 1.35558 9.34262 -0.019778 0.017794 0.003462 18.50863 1.35558 0.00960 0.019778 0.017794 -0.003462 8.53471 6.78057 0.08360 0.019778 -0.017794 -0.003462 10.52206 6.78057 9.41662 -0.019778 -0.017794 0.003462 21.44665 3.08918 1.40424 -0.005976 -0.003289 -0.020736 17.55795 3.08918 7.94798 0.005976 -0.003289 0.020736 7.58404 5.04697 8.02198 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-0.00000 0.42510 0.012292 -0.000000 0.020973 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9601190820 eV energy without entropy= -676.9601190820 energy(sigma->0) = -676.96011908 d Force = 0.2637453E-02[ 0.243E-02, 0.285E-02] d Energy = 0.2587463E-02 0.500E-04 d Force = 0.1524673E+01[ 0.153E+01, 0.152E+01] d Ewald = 0.1863623E+01-0.339E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6591918E-03 (-0.2770796E+00) number of electron 560.0000120 magnetization augmentation part 35.1225637 magnetization free energy = -0.676959538108E+03 energy without entropy= -0.676959538108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.5019063E-02 (-0.5727405E-02) number of electron 560.0000120 magnetization augmentation part 35.1258839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 0.9182 free energy = -0.676964557171E+03 energy without entropy= -0.676964557171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3008452E-03 (-0.1030072E-03) number of electron 560.0000120 magnetization augmentation part 35.1265272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 1.0207 2.0372 free energy = -0.676964256326E+03 energy without entropy= -0.676964256326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1964301E-04 (-0.1007273E-03) number of electron 560.0000120 magnetization augmentation part 35.1267540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.2458 0.9641 0.9641 free energy = -0.676964275969E+03 energy without entropy= -0.676964275969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.3439251E-05 (-0.1755743E-04) number of electron 560.0000120 magnetization augmentation part 35.1267540 magnetization free energy = -0.676964279408E+03 energy without entropy= -0.676964279408E+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 -35.6674 2 -35.6674 3 -35.3163 4 -35.3163 5 -35.2505 6 -35.2505 7 -35.2505 8 -35.2505 9 -39.3098 10 -40.2694 11 -39.2405 12 -39.2405 13 -39.1488 14 -39.1488 15 -39.1488 16 -39.1488 17 -95.1217 18 -95.1217 19 -95.1217 20 -95.1217 21 -95.0300 22 -95.0300 23 -95.0300 24 -95.0300 25 -94.0686 26 -94.0686 27 -94.0813 28 -94.0813 29 -93.3831 30 -93.3832 31 -93.3831 32 -93.3832 33 -74.5943 34 -74.5943 35 -74.5943 36 -74.5943 37 -74.5674 38 -74.5674 39 -74.5674 40 -74.5674 41 -74.6510 42 -74.6510 43 -74.6510 44 -74.6510 45 -74.7987 46 -74.7986 47 -74.7987 48 -74.7986 49 -74.7777 50 -74.7777 51 -74.7777 52 -74.7777 53 -74.6617 54 -74.6616 55 -74.6617 56 -74.6616 57 -74.7010 58 -74.7009 59 -74.7010 60 -74.7009 61 -74.3211 62 -74.3211 63 -74.3211 64 -74.3211 65 -75.6782 66 -75.6782 67 -75.0468 68 -75.0468 69 -75.3533 70 -75.3533 71 -75.3533 72 -75.3533 73 -74.9584 74 -74.9584 75 -74.9584 76 -74.9584 77 -75.0470 78 -75.0469 79 -75.0470 80 -75.0469 81 -75.2246 82 -75.2246 83 -75.2246 84 -75.2246 85 -75.1496 86 -75.1496 87 -39.0678 88 -39.0678 89 -39.0047 90 -39.0047 91 -38.0743 92 -38.0743 93 -39.1296 94 -39.1296 95 -38.3981 96 -38.3982 97 -38.3981 98 -38.3982 99 -38.9863 100 -38.9864 101 -38.9863 102 -38.9864 103 -38.3418 104 -38.3418 105 -38.3418 106 -38.3418 107 -38.6291 108 -38.6291 109 -38.6291 110 -38.6291 111 -38.8405 112 -38.8408 113 -38.8405 114 -38.8408 115 -38.4640 116 -38.4642 117 -38.4640 118 -38.4642 119 -38.7778 120 -38.7779 121 -38.7778 122 -38.7779 123 -38.4259 124 -38.4257 125 -38.4259 126 -38.4257 127 -38.6457 128 -38.6457 129 -38.7653 130 -38.7653 E-fermi : -0.3924 XC(G=0): -8.4123 alpha+bet : -7.5299 Fermi energy: -0.3924081091 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3835 2.00000 2 -28.3835 2.00000 3 -28.0485 2.00000 4 -28.0484 2.00000 5 -27.9752 2.00000 6 -27.9751 2.00000 7 -27.9690 2.00000 8 -27.9690 2.00000 9 -23.5280 2.00000 10 -23.5207 2.00000 11 -23.4689 2.00000 12 -23.4672 2.00000 13 -23.4029 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6.70250 2.91813 -0.003997 -0.006216 0.031770 9.07476 6.70250 6.58284 0.003997 -0.006216 -0.031770 3.81711 2.05677 3.13399 0.001913 -0.055896 -0.003827 15.23660 2.05677 6.36698 -0.001913 -0.055896 0.003827 25.20906 6.07831 6.29268 -0.001913 0.055896 0.003827 13.78957 6.07831 3.05969 0.001913 0.055896 -0.003827 22.78565 3.21559 2.58347 -0.028571 0.005122 -0.015754 16.21299 3.21559 6.76889 0.028571 0.005122 0.015754 6.24053 4.91949 6.84320 0.028571 -0.005122 0.015754 12.81319 4.91949 2.65778 -0.028571 -0.005122 -0.015754 13.12213 -0.00000 7.76243 -0.032512 0.000000 -0.002668 5.93158 -0.00000 1.73854 0.032512 -0.000000 0.002668 12.20637 -0.00000 9.07578 -0.013566 0.000000 -0.017792 6.84735 -0.00000 0.42520 0.013566 -0.000000 0.017792 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9642794085 eV energy without entropy= -676.9642794084 energy(sigma->0) = -676.96427941 d Force = 0.4143580E-02[ 0.343E-02, 0.485E-02] d Energy = 0.4160326E-02-0.167E-04 d Force = 0.3055675E+01[ 0.306E+01, 0.305E+01] d Ewald = 0.3733578E+01-0.678E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1561688E-01 (-0.1120018E+01) number of electron 560.0000114 magnetization augmentation part 35.1167898 magnetization free energy = -0.676948659087E+03 energy without entropy= -0.676948659087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.2102304E-01 (-0.2365127E-01) number of electron 560.0000114 magnetization augmentation part 35.1241962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 0.8964 free energy = -0.676969682126E+03 energy without entropy= -0.676969682126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1315512E-02 (-0.4008541E-03) number of electron 560.0000114 magnetization augmentation part 35.1250678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 1.0189 2.0467 free energy = -0.676968366615E+03 energy without entropy= -0.676968366615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1234479E-04 (-0.4107801E-03) number of electron 560.0000114 magnetization augmentation part 35.1252274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.2281 0.9878 0.9878 free energy = -0.676968354270E+03 energy without entropy= -0.676968354270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1623917E-04 (-0.7628229E-04) number of electron 560.0000114 magnetization augmentation part 35.1252274 magnetization free energy = -0.676968370509E+03 energy without entropy= -0.676968370509E+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 -35.6592 2 -35.6592 3 -35.3153 4 -35.3153 5 -35.2490 6 -35.2490 7 -35.2490 8 -35.2490 9 -39.2949 10 -40.2677 11 -39.2330 12 -39.2330 13 -39.1469 14 -39.1469 15 -39.1469 16 -39.1469 17 -95.1090 18 -95.1090 19 -95.1090 20 -95.1090 21 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= 0.6136427E+01[ 0.615E+01, 0.612E+01] d Ewald = 0.7492339E+01-0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2607524E-02 (-0.6158681E-01) number of electron 560.0000111 magnetization augmentation part 35.1233365 magnetization free energy = -0.676970961794E+03 energy without entropy= -0.676970961794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1226743E-02 (-0.1385827E-02) number of electron 560.0000111 magnetization augmentation part 35.1227478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 0.9596 free energy = -0.676972188537E+03 energy without entropy= -0.676972188537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6291866E-04 (-0.2575076E-04) number of electron 560.0000111 magnetization augmentation part 35.1227478 magnetization free energy = -0.676972125618E+03 energy without entropy= -0.676972125618E+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 -35.6581 2 -35.6581 3 -35.3162 4 -35.3162 5 -35.2495 6 -35.2495 7 -35.2495 8 -35.2495 9 -39.2962 10 -40.2661 11 -39.2299 12 -39.2300 13 -39.1456 14 -39.1456 15 -39.1456 16 -39.1456 17 -95.1088 18 -95.1088 19 -95.1088 20 -95.1088 21 -95.0393 22 -95.0393 23 -95.0393 24 -95.0393 25 -94.0742 26 -94.0742 27 -94.0987 28 -94.0987 29 -93.3832 30 -93.3832 31 -93.3832 32 -93.3832 33 -74.6044 34 -74.6044 35 -74.6044 36 -74.6044 37 -74.5598 38 -74.5598 39 -74.5598 40 -74.5598 41 -74.6422 42 -74.6422 43 -74.6422 44 -74.6422 45 -74.7819 46 -74.7819 47 -74.7819 48 -74.7819 49 -74.7885 50 -74.7885 51 -74.7885 52 -74.7885 53 -74.6673 54 -74.6672 55 -74.6673 56 -74.6672 57 -74.6884 58 -74.6884 59 -74.6884 60 -74.6884 61 -74.3253 62 -74.3253 63 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-0.00000 0.42552 0.013638 -0.000000 0.008790 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9721256180 eV energy without entropy= -676.9721256180 energy(sigma->0) = -676.97212562 d Force = 0.3699771E-02[ 0.329E-02, 0.411E-02] d Energy = 0.3755109E-02-0.553E-04 d Force = 0.1491989E+01[ 0.149E+01, 0.149E+01] d Ewald = 0.1495740E+01-0.375E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003755 1 .order -0.003738 -0.004152 -0.003324 (g-gl).g = 0.345E-01 g.g = 0.457E-01 gl.gl = 0.200E-01 g(Force) = 0.451E-01 g(Stress)= 0.601E-03 ortho = 0.196E-02 gamma = 1.72941 trial = 0.08451 opt step = 0.33805 (harmonic = 0.42397) maximal distance =0.02109361 next E = -676.978785 (d E = -0.01041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3033908E-02 (-0.5510961E+00) number of electron 560.0000098 magnetization augmentation part 35.1200903 magnetization free energy = -0.676969154629E+03 energy without entropy= -0.676969154629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1020525E-01 (-0.1175054E-01) number of electron 560.0000098 magnetization augmentation part 35.1191704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 0.9702 free energy = -0.676979359877E+03 energy without entropy= -0.676979359877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.6406866E-03 (-0.2299053E-03) number of electron 560.0000098 magnetization augmentation part 35.1192198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5251 1.0384 2.0118 free energy = -0.676978719191E+03 energy without entropy= -0.676978719191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9150375E-05 (-0.1764003E-03) number of electron 560.0000098 magnetization augmentation part 35.1200720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.3040 1.0206 1.0206 free energy = -0.676978710040E+03 energy without entropy= -0.676978710040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3377194E-05 (-0.3042420E-04) number of electron 560.0000098 magnetization augmentation part 35.1200720 magnetization free energy = -0.676978713418E+03 energy without entropy= -0.676978713418E+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 -35.6610 2 -35.6610 3 -35.3196 4 -35.3196 5 -35.2549 6 -35.2549 7 -35.2549 8 -35.2549 9 -39.3172 10 -40.2472 11 -39.2171 12 -39.2172 13 -39.1385 14 -39.1385 15 -39.1385 16 -39.1385 17 -95.1128 18 -95.1128 19 -95.1128 20 -95.1128 21 -95.0325 22 -95.0325 23 -95.0325 24 -95.0325 25 -94.0779 26 -94.0779 27 -94.1067 28 -94.1067 29 -93.3894 30 -93.3894 31 -93.3894 32 -93.3894 33 -74.5987 34 -74.5987 35 -74.5987 36 -74.5987 37 -74.5475 38 -74.5475 39 -74.5475 40 -74.5475 41 -74.6411 42 -74.6411 43 -74.6411 44 -74.6411 45 -74.8059 46 -74.8059 47 -74.8059 48 -74.8059 49 -74.7725 50 -74.7725 51 -74.7725 52 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0.266E-13 0.160E-13 0.190E-11 0.137E-10 -.400E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37021 -0.00000 3.96171 -0.000874 0.000000 -0.015672 5.67389 -0.00000 5.54320 0.000874 -0.000000 0.015672 2.97276 -0.00000 9.00560 -0.009927 0.000000 -0.006848 16.07134 -0.00000 0.49932 0.009927 -0.000000 0.006848 22.99265 4.96753 8.01220 0.000626 0.004261 -0.014352 15.98750 4.96753 1.34166 -0.000626 0.004261 0.014352 6.01948 3.16328 1.41719 -0.000626 -0.004261 0.014352 13.02462 3.16328 8.08773 0.000626 -0.004261 -0.014352 9.52205 -0.00000 4.75246 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.53804 4.06540 4.79022 0.000000 0.000000 -0.000000 14.50606 4.06540 4.71469 0.000000 0.000000 -0.000000 19.73400 3.99635 2.25542 -0.012966 0.011083 0.038171 19.24614 3.99635 7.09844 0.012966 0.011083 -0.038171 9.27812 4.13446 7.17396 0.012966 -0.011083 -0.038171 9.76598 4.13446 2.33095 -0.012966 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-0.000000 0.026438 12.18856 -0.00000 9.07906 -0.010418 -0.000000 0.007554 6.85554 -0.00000 0.42586 0.010418 0.000000 -0.007554 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9787134176 eV energy without entropy= -676.9787134176 energy(sigma->0) = -676.97871342 d Force = 0.6586644E-02[ 0.331E-02, 0.987E-02] d Energy = 0.6587800E-02-0.116E-05 d Force = 0.4483916E+01[ 0.449E+01, 0.448E+01] d Ewald = 0.4493916E+01-0.100E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1458565E-02 (-0.1142009E+00) number of electron 560.0000093 magnetization augmentation part 35.1178165 magnetization free energy = -0.676977251475E+03 energy without entropy= -0.676977251475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2230012E-02 (-0.2526810E-02) number of electron 560.0000093 magnetization augmentation part 35.1172708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 0.9661 free energy = -0.676979481487E+03 energy without entropy= -0.676979481487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1331212E-03 (-0.4710909E-04) number of electron 560.0000093 magnetization augmentation part 35.1174588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 1.0303 2.0055 free energy = -0.676979348366E+03 energy without entropy= -0.676979348366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations 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----------------------------------------------------------------------------------------------- 0.101E-09 0.742E-11 0.509E-10 0.226E-12 0.287E-12 0.341E-12 -.364E-13 0.622E-14 -.124E-13 0.603E-11 -.178E-10 -.169E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36893 -0.00000 3.96038 0.001241 0.000000 -0.014867 5.67398 -0.00000 5.54535 -0.001241 -0.000000 0.014867 2.97460 -0.00000 9.00906 -0.013615 0.000000 -0.006899 16.06831 -0.00000 0.49667 0.013615 -0.000000 0.006899 22.99098 4.96685 8.01216 -0.000354 0.004409 -0.015448 15.98692 4.96685 1.34211 0.000354 0.004409 0.015448 6.01942 3.16323 1.41785 0.000354 -0.004409 0.015448 13.02349 3.16323 8.08789 -0.000354 -0.004409 -0.015448 9.52146 -0.00000 4.75287 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.53771 4.06504 4.79073 -0.000000 -0.000000 0.000000 14.50520 4.06504 4.71500 -0.000000 -0.000000 0.000000 19.73292 3.99478 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13.49154 1.77195 1.20613 -0.001681 0.013392 -0.013628 20.47178 3.72015 8.72004 0.037727 -0.013527 0.012766 18.50613 3.72015 0.63423 -0.037727 -0.013527 -0.012766 8.53863 4.40993 0.70997 -0.037727 0.013527 -0.012766 10.50428 4.40993 8.79577 0.037727 0.013527 0.012766 20.99294 4.26757 3.90493 0.016298 -0.000026 0.007372 17.98497 4.26757 5.44934 -0.016298 -0.000026 -0.007372 8.01747 3.86251 5.52507 -0.016298 0.000026 -0.007372 11.02544 3.86251 3.98066 0.016298 0.000026 0.007372 20.83451 5.07745 6.18876 -0.042415 0.012494 0.034387 18.14340 5.07745 3.16551 0.042415 0.012494 -0.034387 8.17590 3.05263 3.24124 0.042415 -0.012494 -0.034387 10.86701 3.05263 6.26450 -0.042415 -0.012494 0.034387 20.94898 6.66835 4.31294 -0.031000 0.052538 0.021609 18.02893 6.66835 5.04133 0.031000 0.052538 -0.021609 8.06143 1.46173 5.11707 0.031000 -0.052538 -0.021609 10.98148 1.46173 4.38867 -0.031000 -0.052538 0.021609 20.48238 1.34909 9.35380 0.047185 0.087508 0.013036 18.49553 1.34909 0.00047 -0.047185 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6.84874 -0.016474 0.006786 -0.023257 12.80727 4.91803 2.65700 0.016474 0.006786 0.023257 13.10232 -0.00000 7.76839 0.026316 0.000000 -0.032166 5.94059 -0.00000 1.73735 -0.026316 -0.000000 0.032166 12.18582 -0.00000 9.07973 -0.008612 -0.000000 0.014903 6.85709 -0.00000 0.42601 0.008612 0.000000 -0.014903 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9793478678 eV energy without entropy= -676.9793478678 energy(sigma->0) = -676.97934787 d Force = 0.6016790E-03[-0.297E-03, 0.150E-02] d Energy = 0.6344502E-03-0.328E-04 d Force = 0.2040690E+01[ 0.204E+01, 0.204E+01] d Ewald = 0.2044326E+01-0.364E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8956047E-03 (-0.1050945E+00) number of electron 560.0000088 magnetization augmentation part 35.1214705 magnetization free energy = -0.676980243971E+03 energy without entropy= -0.676980243971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2060767E-02 (-0.2361762E-02) number of electron 560.0000088 magnetization augmentation part 35.1195618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9518 0.9518 free energy = -0.676982304737E+03 energy without entropy= -0.676982304737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1355929E-03 (-0.4428146E-04) number of electron 560.0000088 magnetization augmentation part 35.1197177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 1.0218 2.0526 free energy = -0.676982169145E+03 energy without entropy= -0.676982169145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7331873E-05 (-0.4242885E-04) number of electron 560.0000088 magnetization augmentation part 35.1197177 magnetization free energy = -0.676982176476E+03 energy without entropy= -0.676982176476E+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 -35.6632 2 -35.6632 3 -35.3213 4 -35.3213 5 -35.2577 6 -35.2577 7 -35.2577 8 -35.2577 9 -39.3258 10 -40.2410 11 -39.2116 12 -39.2116 13 -39.1362 14 -39.1362 15 -39.1362 16 -39.1362 17 -95.1167 18 -95.1167 19 -95.1167 20 -95.1167 21 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0.734E-01 0.455E-10 -.812E+01 0.426E-04 -.522E-07 -.635E-03 -.106E+02 -.338E-05 0.797E+02 0.107E+02 0.323E-06 -.879E+02 -.734E-01 -.455E-10 0.812E+01 -.426E-04 0.522E-07 0.635E-03 ----------------------------------------------------------------------------------------------- 0.209E-09 0.489E-10 -.148E-09 0.737E-12 0.180E-12 -.341E-12 0.293E-13 0.115E-13 0.000E+00 0.716E-12 -.972E-11 0.664E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36856 -0.00000 3.95904 0.000105 0.000000 -0.014321 5.67435 -0.00000 5.54712 -0.000105 -0.000000 0.014321 2.97623 -0.00000 9.01166 -0.015364 0.000000 -0.007412 16.06667 -0.00000 0.49450 0.015364 -0.000000 0.007412 22.99078 4.96636 8.01179 -0.000924 0.003703 -0.013280 15.98727 4.96636 1.34261 0.000924 0.003703 0.013280 6.01970 3.16318 1.41849 0.000924 -0.003703 0.013280 13.02321 3.16318 8.08767 -0.000924 -0.003703 -0.013280 9.52145 -0.00000 4.75308 0.000000 -0.000000 0.000000 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6.07946 3.05798 -0.002502 -0.034801 0.022186 22.77511 3.21159 2.58118 0.009962 -0.006876 0.019939 16.20293 3.21159 6.77322 -0.009962 -0.006876 -0.019939 6.23536 4.91795 6.84910 -0.009962 0.006876 -0.019939 12.80755 4.91795 2.65706 0.009962 0.006876 0.019939 13.10096 -0.00000 7.76871 0.024592 0.000000 -0.030343 5.94195 -0.00000 1.73745 -0.024592 -0.000000 0.030343 12.18408 -0.00000 9.08013 -0.006165 -0.000000 0.019893 6.85883 -0.00000 0.42603 0.006165 0.000000 -0.019893 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9821764764 eV energy without entropy= -676.9821764764 energy(sigma->0) = -676.98217648 d Force = 0.2465998E-02[ 0.192E-02, 0.302E-02] d Energy = 0.2828609E-02-0.363E-03 d Force = 0.2719897E+00[ 0.271E+00, 0.273E+00] d Ewald = 0.1905633E+00 0.814E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002829 1 .order -0.002419 -0.002968 -0.001870 (g-gl).g = 0.282E-01 g.g = 0.211E-01 gl.gl = 0.457E-01 g(Force) = 0.207E-01 g(Stress)= 0.417E-03 ortho =-0.375E-02 gamma = 0.61659 trial = 0.15824 opt step = 0.22314 (harmonic = 0.42792) maximal distance =0.00879979 next E = -676.982588 (d E = -0.00324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5429001E-03 (-0.1783378E-01) number of electron 560.0000086 magnetization augmentation part 35.1217030 magnetization free energy = -0.676982712045E+03 energy without entropy= -0.676982712045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3602323E-03 (-0.4150005E-03) number of electron 560.0000086 magnetization augmentation part 35.1207743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 0.9650 free energy = -0.676983072277E+03 energy without entropy= -0.676983072277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.2201933E-04 (-0.6986883E-05) number of electron 560.0000086 magnetization augmentation part 35.1207743 magnetization free energy = -0.676983050258E+03 energy without entropy= -0.676983050258E+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 -35.6633 2 -35.6633 3 -35.3214 4 -35.3214 5 -35.2577 6 -35.2577 7 -35.2577 8 -35.2577 9 -39.3249 10 -40.2421 11 -39.2118 12 -39.2118 13 -39.1365 14 -39.1366 15 -39.1365 16 -39.1366 17 -95.1162 18 -95.1162 19 -95.1162 20 -95.1162 21 -95.0254 22 -95.0255 23 -95.0254 24 -95.0255 25 -94.0808 26 -94.0808 27 -94.1142 28 -94.1142 29 -93.3934 30 -93.3934 31 -93.3934 32 -93.3934 33 -74.5871 34 -74.5871 35 -74.5871 36 -74.5871 37 -74.5462 38 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120 -38.7347 121 -38.7347 122 -38.7347 123 -38.3836 124 -38.3834 125 -38.3836 126 -38.3834 127 -38.6873 128 -38.6873 129 -38.7892 130 -38.7892 E-fermi : -0.3883 XC(G=0): -8.4129 alpha+bet : -7.5323 Fermi energy: -0.3883461044 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3797 2.00000 2 -28.3797 2.00000 3 -28.0541 2.00000 4 -28.0540 2.00000 5 -27.9823 2.00000 6 -27.9823 2.00000 7 -27.9763 2.00000 8 -27.9762 2.00000 9 -23.5043 2.00000 10 -23.4967 2.00000 11 -23.4435 2.00000 12 -23.4416 2.00000 13 -23.4161 2.00000 14 -23.4066 2.00000 15 -23.3640 2.00000 16 -23.3567 2.00000 17 -20.3390 2.00000 18 -20.3249 2.00000 19 -20.0470 2.00000 20 -20.0294 2.00000 21 -20.0241 2.00000 22 -20.0236 2.00000 23 -19.9454 2.00000 24 -19.9428 2.00000 25 -19.8511 2.00000 26 -19.8464 2.00000 27 -19.8084 2.00000 28 -19.8013 2.00000 29 -19.7408 2.00000 30 -19.7265 2.00000 31 -19.7187 2.00000 32 -19.7089 2.00000 33 -19.6786 2.00000 34 -19.6593 2.00000 35 -19.6037 2.00000 36 -19.5835 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0.147E-03 ----------------------------------------------------------------------------------------------- 0.900E-10 -.227E-10 0.711E-13 0.378E-12 -.182E-12 0.128E-12 -.373E-13 0.262E-13 0.160E-13 0.253E-10 0.230E-10 -.288E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36840 -0.00000 3.95849 -0.000113 0.000000 -0.013881 5.67450 -0.00000 5.54784 0.000113 -0.000000 0.013881 2.97690 -0.00000 9.01273 -0.016053 0.000000 -0.007796 16.06600 -0.00000 0.49361 0.016053 -0.000000 0.007796 22.99069 4.96616 8.01164 -0.001207 0.003467 -0.012697 15.98741 4.96616 1.34281 0.001207 0.003467 0.012697 6.01981 3.16317 1.41875 0.001207 -0.003467 0.012697 13.02310 3.16317 8.08758 -0.001207 -0.003467 -0.012697 9.52145 -0.00000 4.75317 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.53765 4.06466 4.79114 -0.000000 -0.000000 -0.000000 14.50525 4.06466 4.71520 -0.000000 -0.000000 -0.000000 19.73293 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4.91792 6.84925 -0.007428 0.007058 -0.018717 12.80766 4.91792 2.65708 0.007428 0.007058 0.018717 13.10040 -0.00000 7.76884 0.023800 0.000000 -0.029685 5.94251 -0.00000 1.73749 -0.023800 -0.000000 0.029685 12.18336 -0.00000 9.08030 -0.005290 -0.000000 0.021500 6.85954 -0.00000 0.42603 0.005290 0.000000 -0.021500 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9830502575 eV energy without entropy= -676.9830502575 energy(sigma->0) = -676.98305026 d Force = 0.8166794E-03[ 0.848E-03, 0.786E-03] d Energy = 0.8737811E-03-0.571E-04 d Force = 0.1108393E+00[ 0.111E+00, 0.111E+00] d Ewald = 0.7746237E-01 0.334E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3848219E-04 (-0.6968600E-01) number of electron 560.0000084 magnetization augmentation part 35.1243003 magnetization free energy = -0.676983110759E+03 energy without entropy= -0.676983110759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1297731E-02 (-0.1512605E-02) number of electron 560.0000084 magnetization augmentation part 35.1227052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 0.9802 free energy = -0.676984408490E+03 energy without entropy= -0.676984408490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8261533E-04 (-0.3024867E-04) number of electron 560.0000084 magnetization augmentation part 35.1227052 magnetization free energy = -0.676984325875E+03 energy without entropy= -0.676984325875E+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 -35.6630 2 -35.6630 3 -35.3216 4 -35.3216 5 -35.2576 6 -35.2576 7 -35.2576 8 -35.2576 9 -39.3230 10 -40.2457 11 -39.2119 12 -39.2119 13 -39.1376 14 -39.1376 15 -39.1376 16 -39.1376 17 -95.1175 18 -95.1175 19 -95.1175 20 -95.1175 21 -95.0234 22 -95.0234 23 -95.0234 24 -95.0234 25 -94.0819 26 -94.0819 27 -94.1169 28 -94.1169 29 -93.3936 30 -93.3936 31 -93.3936 32 -93.3936 33 -74.5820 34 -74.5820 35 -74.5820 36 -74.5820 37 -74.5486 38 -74.5486 39 -74.5486 40 -74.5486 41 -74.6391 42 -74.6391 43 -74.6391 44 -74.6391 45 -74.8096 46 -74.8096 47 -74.8096 48 -74.8096 49 -74.7669 50 -74.7669 51 -74.7669 52 -74.7669 53 -74.6529 54 -74.6529 55 -74.6529 56 -74.6529 57 -74.6868 58 -74.6868 59 -74.6868 60 -74.6868 61 -74.3404 62 -74.3404 63 -74.3404 64 -74.3404 65 -75.6222 66 -75.6222 67 -75.0555 68 -75.0555 69 -75.3515 70 -75.3515 71 -75.3515 72 -75.3515 73 -74.9425 74 -74.9425 75 -74.9425 76 -74.9425 77 -75.0289 78 -75.0289 79 -75.0289 80 -75.0289 81 -75.1993 82 -75.1993 83 -75.1993 84 -75.1993 85 -75.1672 86 -75.1672 87 -39.0498 88 -39.0498 89 -38.8849 90 -38.8849 91 -38.0774 92 -38.0774 93 -39.1276 94 -39.1276 95 -38.3949 96 -38.3950 97 -38.3949 98 -38.3950 99 -39.0046 100 -39.0047 101 -39.0046 102 -39.0047 103 -38.3037 104 -38.3038 105 -38.3037 106 -38.3038 107 -38.5925 108 -38.5924 109 -38.5925 110 -38.5924 111 -38.8223 112 -38.8223 113 -38.8223 114 -38.8223 115 -38.4301 116 -38.4300 117 -38.4301 118 -38.4300 119 -38.7360 120 -38.7361 121 -38.7360 122 -38.7361 123 -38.3858 124 -38.3856 125 -38.3858 126 -38.3856 127 -38.6876 128 -38.6876 129 -38.7906 130 -38.7906 E-fermi : -0.3877 XC(G=0): -8.4127 alpha+bet : -7.5322 Fermi energy: -0.3877123265 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3795 2.00000 2 -28.3795 2.00000 3 -28.0543 2.00000 4 -28.0542 2.00000 5 -27.9822 2.00000 6 -27.9822 2.00000 7 -27.9762 2.00000 8 -27.9762 2.00000 9 -23.4997 2.00000 10 -23.4922 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6.43347 6.18862 -0.022029 0.018703 0.017860 19.01990 1.42349 6.47040 0.017385 -0.007472 -0.009208 19.95831 1.42349 2.88415 -0.017385 -0.007472 0.009208 9.99066 6.70540 2.96021 -0.017385 0.007472 0.009208 9.05225 6.70540 6.54647 0.017385 0.007472 -0.009208 3.81657 2.04940 3.13397 -0.002893 0.031646 0.022209 15.22633 2.04940 6.37271 0.002893 0.031646 -0.022209 25.19398 6.07949 6.29664 0.002893 -0.031646 -0.022209 13.78423 6.07949 3.05791 -0.002893 -0.031646 0.022209 22.77554 3.21103 2.58107 0.002570 -0.007107 0.016135 16.20268 3.21103 6.77348 -0.002570 -0.007107 -0.016135 6.23502 4.91785 6.84955 -0.002570 0.007107 -0.016135 12.80788 4.91785 2.65713 0.002570 0.007107 0.016135 13.09928 -0.00000 7.76911 0.022408 0.000000 -0.028118 5.94362 -0.00000 1.73757 -0.022408 -0.000000 0.028118 12.18193 -0.00000 9.08063 -0.003058 -0.000000 0.025735 6.86097 -0.00000 0.42605 0.003058 0.000000 -0.025735 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9843258750 eV energy without entropy= -676.9843258750 energy(sigma->0) = -676.98432587 d Force = 0.1331795E-02[ 0.969E-03, 0.170E-02] d Energy = 0.1275617E-02 0.562E-04 d Force = 0.2204421E+00[ 0.220E+00, 0.221E+00] d Ewald = 0.1537388E+00 0.667E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4293301E-02 (-0.2793507E+00) number of electron 560.0000079 magnetization augmentation part 35.1295120 magnetization free energy = -0.676980115189E+03 energy without entropy= -0.676980115189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5168959E-02 (-0.6010343E-02) number of electron 560.0000079 magnetization augmentation part 35.1265468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.676985284148E+03 energy without entropy= -0.676985284148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3359313E-03 (-0.1225745E-03) number of electron 560.0000079 magnetization augmentation part 35.1266888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 1.0311 2.0229 free energy = -0.676984948216E+03 energy without entropy= -0.676984948216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1907048E-04 (-0.1029140E-03) number of electron 560.0000079 magnetization augmentation part 35.1276219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 2.3196 0.9737 0.9737 free energy = -0.676984967287E+03 energy without entropy= -0.676984967287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) :-0.4217582E-06 (-0.1581835E-04) number of electron 560.0000079 magnetization augmentation part 35.1276219 magnetization free energy = -0.676984967709E+03 energy without entropy= -0.676984967709E+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 -35.6618 2 -35.6618 3 -35.3215 4 -35.3215 5 -35.2569 6 -35.2569 7 -35.2569 8 -35.2569 9 -39.3172 10 -40.2546 11 -39.2127 12 -39.2127 13 -39.1409 14 -39.1409 15 -39.1409 16 -39.1409 17 -95.1229 18 -95.1229 19 -95.1229 20 -95.1229 21 -95.0156 22 -95.0156 23 -95.0156 24 -95.0156 25 -94.0844 26 -94.0844 27 -94.1201 28 -94.1201 29 -93.3927 30 -93.3927 31 -93.3927 32 -93.3927 33 -74.5731 34 -74.5731 35 -74.5731 36 -74.5731 37 -74.5531 38 -74.5531 39 -74.5531 40 -74.5531 41 -74.6391 42 -74.6391 43 -74.6391 44 -74.6391 45 -74.8056 46 -74.8056 47 -74.8056 48 -74.8056 49 -74.7683 50 -74.7683 51 -74.7683 52 -74.7683 53 -74.6546 54 -74.6546 55 -74.6546 56 -74.6546 57 -74.6937 58 -74.6937 59 -74.6937 60 -74.6937 61 -74.3327 62 -74.3327 63 -74.3327 64 -74.3327 65 -75.6212 66 -75.6212 67 -75.0505 68 -75.0505 69 -75.3535 70 -75.3535 71 -75.3535 72 -75.3535 73 -74.9397 74 -74.9397 75 -74.9397 76 -74.9397 77 -75.0339 78 -75.0339 79 -75.0339 80 -75.0339 81 -75.1998 82 -75.1998 83 -75.1998 84 -75.1998 85 -75.1674 86 -75.1674 87 -39.0551 88 -39.0551 89 -38.8827 90 -38.8827 91 -38.0705 92 -38.0705 93 -39.1267 94 -39.1267 95 -38.3964 96 -38.3964 97 -38.3964 98 -38.3964 99 -39.0066 100 -39.0067 101 -39.0066 102 -39.0067 103 -38.3010 104 -38.3010 105 -38.3010 106 -38.3010 107 -38.5998 108 -38.5997 109 -38.5998 110 -38.5997 111 -38.8322 112 -38.8321 113 -38.8322 114 -38.8321 115 -38.4341 116 -38.4341 117 -38.4341 118 -38.4341 119 -38.7367 120 -38.7368 121 -38.7367 122 -38.7368 123 -38.3902 124 -38.3901 125 -38.3902 126 -38.3901 127 -38.6908 128 -38.6908 129 -38.7933 130 -38.7933 E-fermi : -0.3857 XC(G=0): -8.4122 alpha+bet : -7.5320 Fermi energy: -0.3857415963 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3783 2.00000 2 -28.3783 2.00000 3 -28.0543 2.00000 4 -28.0542 2.00000 5 -27.9815 2.00000 6 -27.9814 2.00000 7 -27.9755 2.00000 8 -27.9755 2.00000 9 -23.4921 2.00000 10 -23.4845 2.00000 11 -23.4315 2.00000 12 -23.4310 2.00000 13 -23.4291 2.00000 14 -23.4220 2.00000 15 -23.3798 2.00000 16 -23.3726 2.00000 17 -20.3440 2.00000 18 -20.3296 2.00000 19 -20.0456 2.00000 20 -20.0278 2.00000 21 -20.0260 2.00000 22 -20.0260 2.00000 23 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2.04848 6.37326 0.003232 0.026646 -0.022254 25.19384 6.07953 6.29695 0.003232 -0.026646 -0.022254 13.78460 6.07953 3.05781 -0.003232 -0.026646 0.022254 22.77610 3.21028 2.58092 -0.007713 -0.007428 0.010692 16.20234 3.21028 6.77383 0.007713 -0.007428 -0.010692 6.23457 4.91772 6.85014 0.007713 0.007428 -0.010692 12.80833 4.91772 2.65723 -0.007713 0.007428 0.010692 13.09705 -0.00000 7.76964 0.019051 0.000000 -0.024798 5.94585 -0.00000 1.73774 -0.019051 -0.000000 0.024798 12.17908 -0.00000 9.08130 0.000392 -0.000000 0.035163 6.86382 -0.00000 0.42607 -0.000392 0.000000 -0.035163 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9849677086 eV energy without entropy= -676.9849677086 energy(sigma->0) = -676.98496771 d Force = 0.6212894E-03[-0.695E-03, 0.194E-02] d Energy = 0.6418336E-03-0.205E-04 d Force = 0.4360730E+00[ 0.433E+00, 0.439E+00] d Ewald = 0.3028723E+00 0.133E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3633054E-04 (-0.1730104E+00) number of electron 560.0000071 magnetization augmentation part 35.1352879 magnetization free energy = -0.676984930956E+03 energy without entropy= -0.676984930956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3244065E-02 (-0.3860142E-02) number of electron 560.0000071 magnetization augmentation part 35.1273179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.676988175022E+03 energy without entropy= -0.676988175022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2179101E-03 (-0.6499569E-04) number of electron 560.0000071 magnetization augmentation part 35.1261234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 1.0328 1.9154 free energy = -0.676987957112E+03 energy without entropy= -0.676987957112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1608187E-04 (-0.6245019E-04) number of electron 560.0000071 magnetization augmentation part 35.1261234 magnetization free energy = -0.676987941030E+03 energy without entropy= -0.676987941030E+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 -35.6615 2 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2.00000 266 -1.0179 2.00000 267 -1.0077 2.00000 268 -0.9869 2.00000 269 -0.9794 2.00000 270 -0.9622 2.00000 271 -0.9583 2.00000 272 -0.9519 2.00000 273 -0.9320 2.00000 274 -0.8937 2.00000 275 -0.8756 2.00000 276 -0.8452 2.00000 277 -0.8430 2.00000 278 -0.8046 2.00000 279 -0.6432 2.00000 280 -0.6332 2.00000 281 4.2407 0.00000 282 5.3525 0.00000 283 5.4604 0.00000 284 5.8835 0.00000 285 5.9399 0.00000 286 6.1043 0.00000 287 6.1626 0.00000 288 6.2634 0.00000 289 6.3578 0.00000 290 6.3852 0.00000 291 6.6591 0.00000 292 6.6643 0.00000 293 6.7379 0.00000 294 6.7986 0.00000 295 6.9010 0.00000 296 6.9192 0.00000 297 7.0406 0.00000 298 7.0806 0.00000 299 7.1300 0.00000 300 7.2489 0.00000 301 7.3234 0.00000 302 7.3464 0.00000 303 7.3558 0.00000 304 7.3898 0.00000 305 7.4162 0.00000 306 7.4451 0.00000 307 7.4610 0.00000 308 7.5062 0.00000 309 7.5114 0.00000 310 7.6258 0.00000 311 7.6453 0.00000 312 7.6786 0.00000 313 7.8049 0.00000 314 7.8162 0.00000 315 7.8189 0.00000 316 7.8225 0.00000 317 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6.70668 6.53609 0.010627 0.015264 -0.003630 3.81737 2.04825 3.13471 -0.001113 -0.000222 0.018506 15.22729 2.04825 6.37403 0.001113 -0.000222 -0.018506 25.19594 6.07973 6.29779 0.001113 0.000222 -0.018506 13.78602 6.07973 3.05847 -0.001113 0.000222 0.018506 22.77831 3.20988 2.58163 -0.013460 -0.009395 0.006781 16.20364 3.20988 6.77464 0.013460 -0.009395 -0.006781 6.23499 4.91811 6.85088 0.013460 0.009395 -0.006781 12.80966 4.91811 2.65787 -0.013460 0.009395 0.006781 13.09680 -0.00000 7.77037 0.002324 0.000000 -0.016600 5.94785 -0.00000 1.73838 -0.002324 -0.000000 0.016600 12.17809 -0.00000 9.08288 0.003819 -0.000000 0.006870 6.86657 -0.00000 0.42587 -0.003819 0.000000 -0.006870 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9879410297 eV energy without entropy= -676.9879410297 energy(sigma->0) = -676.98794103 d Force = 0.2471794E-02[ 0.147E-02, 0.347E-02] d Energy = 0.2973321E-02-0.502E-03 d Force = 0.1091458E+01[ 0.109E+01, 0.109E+01] d Ewald =-0.2977228E+00 0.139E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002973 1 .order -0.002601 -0.003601 -0.001600 (g-gl).g = 0.169E-01 g.g = 0.168E-01 gl.gl = 0.211E-01 g(Force) = 0.161E-01 g(Stress)= 0.675E-03 ortho =-0.288E-02 gamma = 0.80157 trial = 0.24910 opt step = 0.44823 (harmonic = 0.44823) maximal distance =0.01580824 next E = -676.988208 (d E = -0.00324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5564318E-03 (-0.1109564E+00) number of electron 560.0000062 magnetization augmentation part 35.1337364 magnetization free energy = -0.676987400680E+03 energy without entropy= -0.676987400680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2060594E-02 (-0.2491842E-02) number of electron 560.0000062 magnetization augmentation part 35.1273197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 0.9235 free energy = -0.676989461274E+03 energy without entropy= -0.676989461274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1334895E-03 (-0.4324910E-04) number of electron 560.0000062 magnetization augmentation part 35.1265993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 1.0286 1.9259 free energy = -0.676989327784E+03 energy without entropy= -0.676989327784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3349996E-05 (-0.4230036E-04) number of electron 560.0000062 magnetization augmentation part 35.1265993 magnetization free energy = -0.676989324434E+03 energy without entropy= -0.676989324434E+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 -35.6608 2 -35.6608 3 -35.3218 4 -35.3218 5 -35.2597 6 -35.2597 7 -35.2597 8 -35.2597 9 -39.3107 10 -40.2629 11 -39.2208 12 -39.2208 13 -39.1522 14 -39.1522 15 -39.1522 16 -39.1522 17 -95.1205 18 -95.1205 19 -95.1205 20 -95.1205 21 -95.0210 22 -95.0210 23 -95.0210 24 -95.0210 25 -94.0869 26 -94.0869 27 -94.1295 28 -94.1295 29 -93.3911 30 -93.3911 31 -93.3911 32 -93.3911 33 -74.5861 34 -74.5861 35 -74.5861 36 -74.5861 37 -74.5525 38 -74.5525 39 -74.5525 40 -74.5525 41 -74.6488 42 -74.6488 43 -74.6488 44 -74.6488 45 -74.7883 46 -74.7883 47 -74.7883 48 -74.7883 49 -74.7738 50 -74.7738 51 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8.6992 0.00000 348 8.7461 0.00000 349 8.7702 0.00000 350 8.8099 0.00000 351 8.8730 0.00000 352 8.9163 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3774 2.00000 2 -28.3774 2.00000 3 -28.0546 2.00000 4 -28.0546 2.00000 5 -27.9843 2.00000 6 -27.9843 2.00000 7 -27.9784 2.00000 8 -27.9784 2.00000 9 -23.4953 2.00000 10 -23.4897 2.00000 11 -23.4361 2.00000 12 -23.4328 2.00000 13 -23.4289 2.00000 14 -23.4188 2.00000 15 -23.3767 2.00000 16 -23.3701 2.00000 17 -20.3497 2.00000 18 -20.3352 2.00000 19 -20.0411 2.00000 20 -20.0305 2.00000 21 -20.0280 2.00000 22 -20.0240 2.00000 23 -19.9475 2.00000 24 -19.9475 2.00000 25 -19.8621 2.00000 26 -19.8618 2.00000 27 -19.8148 2.00000 28 -19.8113 2.00000 29 -19.7449 2.00000 30 -19.7313 2.00000 31 -19.7208 2.00000 32 -19.7155 2.00000 33 -19.6966 2.00000 34 -19.6815 2.00000 35 -19.6135 2.00000 36 -19.5945 2.00000 37 -19.4758 2.00000 38 -19.4634 2.00000 39 -19.3683 2.00000 40 -19.3332 2.00000 41 -19.3209 2.00000 42 -19.2885 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0.169E-13 -.178E-13 0.248E-11 0.504E-11 0.193E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36866 -0.00000 3.95274 -0.009366 0.000000 -0.011432 5.67739 -0.00000 5.55710 0.009366 -0.000000 0.011432 2.98505 -0.00000 9.02555 -0.020472 0.000000 -0.007564 16.06100 -0.00000 0.48429 0.020472 -0.000000 0.007564 22.99331 4.96462 8.01134 -0.001675 0.003436 -0.003357 15.99145 4.96462 1.34614 0.001675 0.003436 0.003357 6.02209 3.16336 1.42232 0.001675 -0.003436 0.003357 13.02396 3.16336 8.08752 -0.001675 -0.003436 -0.003357 9.52303 -0.00000 4.75492 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.53835 4.06399 4.79301 0.000000 -0.000000 -0.000000 14.50770 4.06399 4.71683 0.000000 -0.000000 -0.000000 19.73539 3.98776 2.25429 -0.014749 0.007686 0.009198 19.24937 3.98776 7.10319 0.014749 0.007686 -0.009198 9.28002 4.14022 7.17937 0.014749 -0.007686 -0.009198 9.76604 4.14022 2.33047 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0.010913 -0.000000 0.010246 12.17730 -0.00000 9.08414 0.006345 0.000000 -0.015262 6.86876 -0.00000 0.42570 -0.006345 -0.000000 0.015262 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9893244343 eV energy without entropy= -676.9893244343 energy(sigma->0) = -676.98932443 d Force = 0.7765520E-03[ 0.378E-03, 0.117E-02] d Energy = 0.1383405E-02-0.607E-03 d Force = 0.8760602E+00[ 0.878E+00, 0.874E+00] d Ewald =-0.2341857E+00 0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2684162E-02 (-0.4583808E-01) number of electron 560.0000055 magnetization augmentation part 35.1330371 magnetization free energy = -0.676992011946E+03 energy without entropy= -0.676992011946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7325468E-03 (-0.1257465E-02) number of electron 560.0000055 magnetization augmentation part 35.1229502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 1.1551 free energy = -0.676992744493E+03 energy without entropy= -0.676992744493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1374053E-03 (-0.5280280E-04) number of electron 560.0000055 magnetization augmentation part 35.1207948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 1.0282 2.0353 free energy = -0.676992607088E+03 energy without entropy= -0.676992607088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.5094524E-05 (-0.1900426E-04) number of electron 560.0000055 magnetization augmentation part 35.1207948 magnetization free energy = -0.676992601993E+03 energy without entropy= -0.676992601993E+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 -35.6643 2 -35.6643 3 -35.3242 4 -35.3242 5 -35.2625 6 -35.2625 7 -35.2625 8 -35.2625 9 -39.3244 10 -40.2574 11 -39.2225 12 -39.2225 13 -39.1531 14 -39.1531 15 -39.1531 16 -39.1531 17 -95.1165 18 -95.1165 19 -95.1165 20 -95.1165 21 -95.0274 22 -95.0274 23 -95.0274 24 -95.0274 25 -94.0885 26 -94.0885 27 -94.1357 28 -94.1357 29 -93.3945 30 -93.3945 31 -93.3945 32 -93.3945 33 -74.5868 34 -74.5868 35 -74.5868 36 -74.5868 37 -74.5485 38 -74.5485 39 -74.5485 40 -74.5485 41 -74.6460 42 -74.6460 43 -74.6460 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----------------------------------------------------------------------------------------------- 0.110E-09 -.168E-10 -.864E-10 -.757E-12 -.800E-13 -.213E-12 0.160E-13 0.284E-13 -.142E-13 -.969E-11 -.434E-11 -.472E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36993 -0.00000 3.95287 -0.008005 0.000000 -0.009956 5.67869 -0.00000 5.55911 0.008005 -0.000000 0.009956 2.98648 -0.00000 9.02774 -0.021530 0.000000 -0.006637 16.06213 -0.00000 0.48425 0.021530 -0.000000 0.006637 22.99603 4.96496 8.01308 -0.002703 0.004513 -0.005919 15.99341 4.96496 1.34763 0.002703 0.004513 0.005919 6.02300 3.16363 1.42326 0.002703 -0.004513 0.005919 13.02562 3.16363 8.08872 -0.002703 -0.004513 -0.005919 9.52431 -0.00000 4.75599 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.53910 4.06429 4.79381 -0.000000 -0.000000 -0.000000 14.50952 4.06429 4.71817 -0.000000 -0.000000 -0.000000 19.73724 3.98761 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-0.007087 -0.015378 20.53781 6.30373 2.47568 -0.012091 -0.010284 -0.025734 18.45163 6.30373 6.88503 0.012091 -0.010284 0.025734 8.48122 1.82486 6.96067 0.012091 0.010284 0.025734 10.56740 1.82486 2.55132 -0.012091 0.010284 -0.025734 20.53936 1.68647 6.13252 -0.020600 -0.012442 0.017687 18.45008 1.68647 3.22818 0.020600 -0.012442 -0.017687 8.47967 6.44212 3.30382 0.020600 0.012442 -0.017687 10.56895 6.44212 6.20816 -0.020600 0.012442 0.017687 19.01975 1.41999 6.45588 0.015304 0.002605 0.000364 19.96969 1.41999 2.90483 -0.015304 0.002605 -0.000364 9.99928 6.70860 2.98047 -0.015304 -0.002605 -0.000364 9.04934 6.70860 6.53152 0.015304 -0.002605 0.000364 3.81847 2.04783 3.13605 -0.001255 -0.003963 0.017908 15.23015 2.04783 6.37594 0.001255 -0.003963 -0.017908 25.20056 6.08076 6.30030 0.001255 0.003963 -0.017908 13.78888 6.08076 3.06041 -0.001255 0.003963 0.017908 22.78249 3.20946 2.58389 -0.009562 -0.012560 0.010152 16.20695 3.20946 6.77682 0.009562 -0.012560 -0.010152 6.23654 4.91913 6.85246 0.009562 0.012560 -0.010152 12.81208 4.91913 2.65953 -0.009562 0.012560 0.010152 13.09761 -0.00000 7.77225 -0.008396 0.000000 -0.008628 5.95101 -0.00000 1.73973 0.008396 -0.000000 0.008628 12.17821 -0.00000 9.08579 0.009183 0.000000 -0.015654 6.87041 -0.00000 0.42620 -0.009183 -0.000000 0.015654 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9926019934 eV energy without entropy= -676.9926019934 energy(sigma->0) = -676.99260199 d Force = 0.2912601E-02[ 0.169E-02, 0.413E-02] d Energy = 0.3277559E-02-0.365E-03 d Force = 0.1652961E+01[ 0.164E+01, 0.166E+01] d Ewald =-0.2974271E+00 0.195E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003278 1 .order -0.003081 -0.004367 -0.001795 (g-gl).g = 0.660E-02 g.g = 0.142E-01 gl.gl = 0.168E-01 g(Force) = 0.136E-01 g(Stress)= 0.605E-03 ortho = 0.242E-02 gamma = 0.39367 trial = 0.28893 opt step = 0.49060 (harmonic = 0.49060) maximal distance =0.00764685 next E = -676.993032 (d E = -0.00371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.4147253E-03 (-0.2236647E-01) number of electron 560.0000050 magnetization augmentation part 35.1258750 magnetization free energy = -0.676993021813E+03 energy without entropy= -0.676993021813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3702611E-03 (-0.6174208E-03) number of electron 560.0000050 magnetization augmentation part 35.1192809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 1.0995 free energy = -0.676993392074E+03 energy without entropy= -0.676993392074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.6930540E-04 (-0.2248305E-04) number of electron 560.0000050 magnetization augmentation part 35.1192809 magnetization free energy = -0.676993322769E+03 energy without entropy= -0.676993322769E+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 -35.6685 2 -35.6685 3 -35.3277 4 -35.3277 5 -35.2658 6 -35.2658 7 -35.2658 8 -35.2658 9 -39.3335 10 -40.2542 11 -39.2236 12 -39.2236 13 -39.1537 14 -39.1537 15 -39.1537 16 -39.1537 17 -95.1191 18 -95.1191 19 -95.1191 20 -95.1191 21 -95.0292 22 -95.0292 23 -95.0292 24 -95.0292 25 -94.0906 26 -94.0906 27 -94.1407 28 -94.1407 29 -93.3979 30 -93.3979 31 -93.3979 32 -93.3979 33 -74.5881 34 -74.5880 35 -74.5881 36 -74.5880 37 -74.5476 38 -74.5476 39 -74.5476 40 -74.5476 41 -74.6444 42 -74.6444 43 -74.6444 44 -74.6444 45 -74.8051 46 -74.8051 47 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-.283E-10 -.377E-12 -.232E-12 0.995E-13 -.115E-13 -.278E-13 0.178E-13 0.131E-10 -.186E-10 -.424E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37081 -0.00000 3.95296 -0.007042 0.000000 -0.010043 5.67960 -0.00000 5.56052 0.007042 -0.000000 0.010043 2.98748 -0.00000 9.02926 -0.022040 0.000000 -0.005200 16.06292 -0.00000 0.48422 0.022040 -0.000000 0.005200 22.99792 4.96519 8.01430 -0.003696 0.005191 -0.008292 15.99479 4.96519 1.34866 0.003696 0.005191 0.008292 6.02363 3.16382 1.42392 0.003696 -0.005191 0.008292 13.02677 3.16382 8.08956 -0.003696 -0.005191 -0.008292 9.52520 -0.00000 4.75674 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.53963 4.06451 4.79437 -0.000000 0.000000 0.000000 14.51078 4.06451 4.71911 -0.000000 0.000000 0.000000 19.73852 3.98750 2.25674 -0.007139 0.012338 0.016821 19.25419 3.98750 7.10622 0.007139 0.012338 -0.016821 9.28303 4.14152 7.18148 0.007139 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0.000000 -0.007300 5.95209 -0.00000 1.74032 0.006658 -0.000000 0.007300 12.17885 -0.00000 9.08694 0.011422 0.000000 -0.016088 6.87155 -0.00000 0.42655 -0.011422 -0.000000 0.016088 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9933227690 eV energy without entropy= -676.9933227690 energy(sigma->0) = -676.99332277 d Force = 0.6222900E-03[ 0.642E-04, 0.118E-02] d Energy = 0.7207756E-03-0.985E-04 d Force = 0.1142588E+01[ 0.114E+01, 0.115E+01] d Ewald =-0.2186489E+00 0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1517509E-02 (-0.4149952E-01) number of electron 560.0000041 magnetization augmentation part 35.1260155 magnetization free energy = -0.676994909583E+03 energy without entropy= -0.676994909583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5837031E-03 (-0.1013952E-02) number of electron 560.0000041 magnetization augmentation part 35.1181966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 0.9432 free energy = -0.676995493286E+03 energy without entropy= -0.676995493286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8624422E-04 (-0.2761862E-04) number of electron 560.0000041 magnetization augmentation part 35.1181966 magnetization free energy = -0.676995407042E+03 energy without entropy= -0.676995407042E+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 -35.6713 2 -35.6713 3 -35.3292 4 -35.3292 5 -35.2669 6 -35.2669 7 -35.2669 8 -35.2669 9 -39.3381 10 -40.2580 11 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-39.1369 95 -38.4003 96 -38.4003 97 -38.4003 98 -38.4003 99 -39.0151 100 -39.0152 101 -39.0151 102 -39.0152 103 -38.3113 104 -38.3114 105 -38.3113 106 -38.3114 107 -38.6065 108 -38.6064 109 -38.6065 110 -38.6064 111 -38.8362 112 -38.8361 113 -38.8362 114 -38.8361 115 -38.4296 116 -38.4296 117 -38.4296 118 -38.4296 119 -38.7434 120 -38.7435 121 -38.7434 122 -38.7435 123 -38.3809 124 -38.3807 125 -38.3809 126 -38.3807 127 -38.6851 128 -38.6851 129 -38.7865 130 -38.7865 E-fermi : -0.3930 XC(G=0): -8.4073 alpha+bet : -7.5236 Fermi energy: -0.3929719727 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3874 2.00000 2 -28.3874 2.00000 3 -28.0617 2.00000 4 -28.0616 2.00000 5 -27.9912 2.00000 6 -27.9911 2.00000 7 -27.9853 2.00000 8 -27.9853 2.00000 9 -23.5166 2.00000 10 -23.5091 2.00000 11 -23.4562 2.00000 12 -23.4543 2.00000 13 -23.4066 2.00000 14 -23.3970 2.00000 15 -23.3551 2.00000 16 -23.3477 2.00000 17 -20.3325 2.00000 18 -20.3175 2.00000 19 -20.0492 2.00000 20 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0.190E+02 0.705E+01 0.158E-10 -.275E+01 0.767E-03 0.896E-07 -.411E-03 0.108E+02 0.425E-05 -.796E+02 -.109E+02 -.321E-06 0.877E+02 0.971E-01 0.454E-10 -.811E+01 0.189E-03 0.219E-06 -.528E-04 -.108E+02 -.425E-05 0.796E+02 0.109E+02 0.321E-06 -.877E+02 -.971E-01 -.454E-10 0.811E+01 -.189E-03 -.219E-06 0.528E-04 ----------------------------------------------------------------------------------------------- 0.351E-10 0.217E-10 0.166E-10 0.171E-12 0.231E-12 -.909E-12 0.338E-13 0.162E-13 0.142E-13 0.901E-11 0.192E-10 0.261E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37262 -0.00000 3.95335 -0.008174 0.000000 -0.006983 5.68134 -0.00000 5.56214 0.008174 -0.000000 0.006983 2.98892 -0.00000 9.03036 -0.021596 0.000000 -0.004806 16.06505 -0.00000 0.48513 0.021596 -0.000000 0.004806 23.00167 4.96565 8.01619 -0.002017 0.004242 -0.005739 15.99732 4.96565 1.35075 0.002017 0.004242 0.005739 6.02480 3.16402 1.42502 0.002017 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6.86745 -0.011336 -0.000000 0.009172 2.15156 -0.00000 5.91237 0.030849 -0.000000 0.052035 16.90240 -0.00000 3.60312 -0.030849 0.000000 -0.052035 23.46338 6.35730 1.12885 0.000788 -0.016408 -0.007817 15.53561 6.35730 8.23809 -0.000788 -0.016408 0.007817 5.56309 1.77237 8.31236 -0.000788 0.016408 0.007817 13.49087 1.77237 1.20312 0.000788 0.016408 -0.007817 20.48467 3.71806 8.73499 0.022925 -0.022694 0.013236 18.51432 3.71806 0.63195 -0.022925 -0.022694 -0.013236 8.54181 4.41161 0.70622 -0.022925 0.022694 -0.013236 10.51215 4.41161 8.80926 0.022925 0.022694 0.013236 21.00367 4.26692 3.90792 -0.004342 -0.026444 -0.012299 17.99532 4.26692 5.45903 0.004342 -0.026444 0.012299 8.02281 3.86275 5.53330 0.004342 0.026444 0.012299 11.03116 3.86275 3.98219 -0.004342 0.026444 -0.012299 20.84346 5.07183 6.19358 -0.002763 -0.010018 0.032315 18.15553 5.07183 3.17337 0.002763 -0.010018 -0.032315 8.18302 3.05784 3.24764 0.002763 0.010018 -0.032315 10.87095 3.05784 6.26785 -0.002763 0.010018 0.032315 20.95964 6.66717 4.32557 -0.027970 0.040366 0.001966 18.03936 6.66717 5.04137 0.027970 0.040366 -0.001966 8.06684 1.46249 5.11564 0.027970 -0.040366 -0.001966 10.98712 1.46249 4.39984 -0.027970 -0.040366 0.001966 20.49754 1.34777 9.36928 0.024025 0.044331 0.014332 18.50145 1.34777 -0.00233 -0.024025 0.044331 -0.014332 8.52893 6.78189 0.07194 -0.024025 -0.044331 -0.014332 10.52503 6.78189 9.44355 0.024025 -0.044331 0.014332 21.45825 3.07970 1.41551 0.001360 0.001457 -0.043116 17.54074 3.07970 7.95143 -0.001360 0.001457 0.043116 7.56823 5.04996 8.02570 -0.001360 -0.001457 0.043116 11.48574 5.04996 1.48978 0.001360 -0.001457 -0.043116 22.89597 5.39772 4.94741 0.018039 -0.005549 -0.008160 16.10302 5.39772 4.41953 -0.018039 -0.005549 0.008160 6.13050 2.73195 4.49380 -0.018039 0.005549 0.008160 12.92346 2.73195 5.02168 0.018039 0.005549 -0.008160 3.43349 2.68328 0.11160 -0.043359 0.023203 0.002929 15.62047 2.68328 9.40388 0.043359 0.023203 -0.002929 25.59299 5.44639 9.32961 0.043359 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6.27424 0.002750 -0.007456 0.008507 25.34957 5.10932 6.19997 0.002750 0.007456 0.008507 13.64942 5.10932 3.16697 -0.002750 0.007456 -0.008507 12.16658 -0.00000 8.10611 -0.006794 0.000000 -0.013282 6.88738 -0.00000 1.40938 0.006794 -0.000000 0.013282 1.93532 -0.00000 2.57092 -0.010635 0.000000 -0.001304 17.11864 -0.00000 6.94457 0.010635 -0.000000 0.001304 1.32315 -0.00000 3.97925 0.007876 0.000000 -0.021132 17.73081 -0.00000 5.53624 -0.007876 -0.000000 0.021132 10.83832 -0.00000 7.20300 0.004204 -0.000000 0.005823 8.21564 -0.00000 2.31248 -0.004204 0.000000 -0.005823 9.31976 -0.00000 7.52225 0.002956 0.000000 -0.015613 9.73420 -0.00000 1.99323 -0.002956 -0.000000 0.015613 4.32647 2.45845 6.94743 -0.016378 -0.006951 -0.004531 14.72750 2.45845 2.56806 0.016378 -0.006951 0.004531 24.70001 5.67122 2.49379 0.016378 0.006951 0.004531 14.29898 5.67122 6.87316 -0.016378 0.006951 -0.004531 3.12560 2.01647 6.00383 -0.003808 -0.000929 -0.001785 15.92836 2.01647 3.51165 0.003808 -0.000929 0.001785 25.90088 6.11320 3.43738 0.003808 0.000929 0.001785 13.09812 6.11320 5.92956 -0.003808 0.000929 -0.001785 21.36558 5.84261 1.24827 -0.008248 0.006628 -0.004164 17.63342 5.84261 8.11868 0.008248 0.006628 0.004164 7.66090 2.28706 8.19295 0.008248 -0.006628 0.004164 11.39306 2.28706 1.32254 -0.008248 -0.006628 -0.004164 20.54078 6.30398 2.47787 -0.014239 -0.009633 -0.028818 18.45821 6.30398 6.88907 0.014239 -0.009633 0.028818 8.48570 1.82569 6.96334 0.014239 0.009633 0.028818 10.56827 1.82569 2.55214 -0.014239 0.009633 -0.028818 20.54436 1.68439 6.13960 -0.009435 -0.008161 0.015295 18.45463 1.68439 3.22734 0.009435 -0.008161 -0.015295 8.48212 6.44528 3.30161 0.009435 0.008161 -0.015295 10.57184 6.44528 6.21387 -0.009435 0.008161 0.015295 19.02411 1.41946 6.45557 0.008373 0.008595 0.004026 19.97488 1.41946 2.91137 -0.008373 0.008595 -0.004026 10.00237 6.71021 2.98565 -0.008373 -0.008595 -0.004026 9.05160 6.71021 6.52984 0.008373 -0.008595 0.004026 3.81980 2.04763 3.13760 -0.002538 0.015173 0.019772 15.23416 2.04763 6.37788 0.002538 0.015173 -0.019772 25.20668 6.08203 6.30361 0.002538 -0.015173 -0.019772 13.79232 6.08203 3.06333 -0.002538 -0.015173 0.019772 22.78736 3.20917 2.58771 0.006314 -0.013904 0.019734 16.21163 3.20917 6.77924 -0.006314 -0.013904 -0.019734 6.23912 4.92050 6.85351 -0.006314 0.013904 -0.019734 12.81485 4.92050 2.66198 0.006314 0.013904 0.019734 13.10013 -0.00000 7.77419 -0.001711 0.000000 -0.007514 5.95383 -0.00000 1.74129 0.001711 -0.000000 0.007514 12.18091 -0.00000 9.08794 0.013053 -0.000000 0.002140 6.87305 -0.00000 0.42754 -0.013053 0.000000 -0.002140 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9954070419 eV energy without entropy= -676.9954070419 energy(sigma->0) = -676.99540704 d Force = 0.1917440E-02[ 0.146E-02, 0.237E-02] d Energy = 0.2084273E-02-0.167E-03 d Force =-0.4773673E+00[-0.478E+00,-0.476E+00] d Ewald =-0.1795569E+01 0.132E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002084 1 .order -0.002075 -0.002529 -0.001621 (g-gl).g = 0.975E-02 g.g = 0.737E-02 gl.gl = 0.142E-01 g(Force) = 0.698E-02 g(Stress)= 0.391E-03 ortho = 0.445E-03 gamma = 0.68838 trial = 0.32926 opt step = 0.91738 (harmonic = 0.91738) maximal distance =0.01006897 next E = -676.996846 (d E = -0.00352) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3098491E-03 (-0.1322713E+00) number of electron 560.0000027 magnetization augmentation part 35.1310733 magnetization free energy = -0.676995183437E+03 energy without entropy= -0.676995183437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1773829E-02 (-0.3202994E-02) number of electron 560.0000027 magnetization augmentation part 35.1167274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 0.9345 free energy = -0.676996957266E+03 energy without entropy= -0.676996957266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2926463E-03 (-0.9258939E-04) number of electron 560.0000027 magnetization augmentation part 35.1145552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 1.0674 1.7886 free energy = -0.676996664620E+03 energy without entropy= -0.676996664620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6784738E-04 (-0.5814111E-04) number of electron 560.0000027 magnetization augmentation part 35.1145552 magnetization free energy = -0.676996596772E+03 energy without entropy= -0.676996596772E+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 -35.6721 2 -35.6721 3 -35.3267 4 -35.3267 5 -35.2623 6 -35.2624 7 -35.2623 8 -35.2624 9 -39.3394 10 -40.2765 11 -39.2308 12 -39.2308 13 -39.1678 14 -39.1678 15 -39.1678 16 -39.1678 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 -95.0358 22 -95.0358 23 -95.0358 24 -95.0358 25 -94.0920 26 -94.0920 27 -94.1468 28 -94.1468 29 -93.3982 30 -93.3982 31 -93.3982 32 -93.3982 33 -74.6002 34 -74.6002 35 -74.6002 36 -74.6002 37 -74.5563 38 -74.5563 39 -74.5563 40 -74.5563 41 -74.6435 42 -74.6435 43 -74.6435 44 -74.6435 45 -74.8018 46 -74.8018 47 -74.8018 48 -74.8018 49 -74.7834 50 -74.7834 51 -74.7834 52 -74.7834 53 -74.6696 54 -74.6696 55 -74.6696 56 -74.6696 57 -74.6867 58 -74.6866 59 -74.6867 60 -74.6866 61 -74.3302 62 -74.3301 63 -74.3302 64 -74.3301 65 -75.6209 66 -75.6209 67 -75.0648 68 -75.0648 69 -75.3675 70 -75.3676 71 -75.3675 72 -75.3676 73 -74.9513 74 -74.9513 75 -74.9513 76 -74.9513 77 -75.0559 78 -75.0559 79 -75.0559 80 -75.0559 81 -75.2035 82 -75.2035 83 -75.2035 84 -75.2035 85 -75.1659 86 -75.1659 87 -39.0421 88 -39.0421 89 -38.8697 90 -38.8697 91 -38.0772 92 -38.0772 93 -39.1442 94 -39.1442 95 -38.4077 96 -38.4076 97 -38.4077 98 -38.4076 99 -39.0190 100 -39.0191 101 -39.0190 102 -39.0191 103 -38.2999 104 -38.3000 105 -38.2999 106 -38.3000 107 -38.6212 108 -38.6210 109 -38.6212 110 -38.6210 111 -38.8534 112 -38.8532 113 -38.8534 114 -38.8532 115 -38.4400 116 -38.4400 117 -38.4400 118 -38.4400 119 -38.7419 120 -38.7419 121 -38.7419 122 -38.7419 123 -38.3797 124 -38.3795 125 -38.3797 126 -38.3795 127 -38.6875 128 -38.6875 129 -38.7953 130 -38.7953 E-fermi : -0.3918 XC(G=0): -8.4054 alpha+bet : -7.5205 Fermi energy: -0.3917926594 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3885 2.00000 2 -28.3885 2.00000 3 -28.0596 2.00000 4 -28.0595 2.00000 5 -27.9870 2.00000 6 -27.9870 2.00000 7 -27.9812 2.00000 8 -27.9812 2.00000 9 -23.5239 2.00000 10 -23.5165 2.00000 11 -23.4638 2.00000 12 -23.4620 2.00000 13 -23.4030 2.00000 14 -23.3932 2.00000 15 -23.3512 2.00000 16 -23.3437 2.00000 17 -20.3368 2.00000 18 -20.3216 2.00000 19 -20.0514 2.00000 20 -20.0336 2.00000 21 -20.0331 2.00000 22 -20.0328 2.00000 23 -19.9596 2.00000 24 -19.9569 2.00000 25 -19.8535 2.00000 26 -19.8489 2.00000 27 -19.8166 2.00000 28 -19.8075 2.00000 29 -19.7460 2.00000 30 -19.7370 2.00000 31 -19.7315 2.00000 32 -19.7306 2.00000 33 -19.6896 2.00000 34 -19.6851 2.00000 35 -19.6285 2.00000 36 -19.6112 2.00000 37 -19.4865 2.00000 38 -19.4727 2.00000 39 -19.3640 2.00000 40 -19.3422 2.00000 41 -19.3385 2.00000 42 -19.3018 2.00000 43 -19.2980 2.00000 44 -19.2890 2.00000 45 -19.2825 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0.178E-14 -.315E-12 0.778E-11 -.393E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37586 -0.00000 3.95402 -0.011258 0.000000 -0.006775 5.68446 -0.00000 5.56503 0.011258 -0.000000 0.006775 2.99148 -0.00000 9.03231 -0.017671 0.000000 -0.000545 16.06884 -0.00000 0.48675 0.017671 -0.000000 0.000545 23.00837 4.96646 8.01957 0.000354 0.003283 -0.003239 16.00184 4.96646 1.35447 -0.000354 0.003283 0.003239 6.02690 3.16437 1.42698 -0.000354 -0.003283 0.003239 13.03342 3.16437 8.09208 0.000354 -0.003283 -0.003239 9.53016 -0.00000 4.75953 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.54269 4.06542 4.79578 -0.000000 -0.000000 0.000000 14.51763 4.06542 4.72327 -0.000000 -0.000000 0.000000 19.74553 3.98795 2.26322 -0.001941 0.017417 0.020695 19.26468 3.98795 7.11082 0.001941 0.017417 -0.020695 9.28973 4.14289 7.18333 0.001941 -0.017417 -0.020695 9.77059 4.14289 2.33573 -0.001941 -0.017417 0.020695 21.41292 5.32500 4.84922 0.029443 0.009633 0.040615 17.59729 5.32500 4.52482 -0.029443 0.009633 -0.040615 7.62234 2.80583 4.59733 -0.029443 -0.009633 -0.040615 11.43798 2.80583 4.92173 0.029443 -0.009633 0.040615 17.09958 2.72163 9.33741 -0.115922 0.010924 0.013467 21.91063 2.72163 0.03663 0.115922 0.010924 -0.013467 11.93569 5.40920 0.10914 0.115922 -0.010924 -0.013467 7.12463 5.40920 9.40992 -0.115922 -0.010924 0.013467 4.14398 -0.00000 2.64914 0.003111 0.000000 -0.005093 14.91634 -0.00000 6.86991 -0.003111 -0.000000 0.005093 2.15562 -0.00000 5.91777 0.027343 -0.000000 0.047344 16.90470 -0.00000 3.60129 -0.027343 0.000000 -0.047344 23.46856 6.35735 1.13194 -0.000449 -0.013911 -0.004428 15.54165 6.35735 8.24211 0.000449 -0.013911 0.004428 5.56671 1.77349 8.31461 0.000449 0.013911 0.004428 13.49361 1.77349 1.20444 -0.000449 0.013911 -0.004428 20.49183 3.71902 8.73785 0.009296 -0.041443 0.038574 18.51838 3.71902 0.63620 -0.009296 -0.041443 -0.038574 8.54344 4.41181 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-0.000000 0.007508 12.18459 -0.00000 9.08973 0.015896 -0.000000 0.036035 6.87573 -0.00000 0.42932 -0.015896 0.000000 -0.036035 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9965967723 eV energy without entropy= -676.9965967723 energy(sigma->0) = -676.99659677 d Force = 0.8461376E-03[-0.921E-03, 0.261E-02] d Energy = 0.1189730E-02-0.344E-03 d Force =-0.8574808E+00[-0.860E+00,-0.854E+00] d Ewald =-0.3211728E+01 0.235E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1486601E-03 (-0.7252360E-02) number of electron 560.0000030 magnetization augmentation part 35.1142980 magnetization free energy = -0.676996515960E+03 energy without entropy= -0.676996515960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1013141E-03 (-0.1782266E-03) number of electron 560.0000030 magnetization augmentation part 35.1178989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8664 0.8664 free energy = -0.676996617274E+03 energy without entropy= -0.676996617274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2221345E-04 (-0.4143500E-05) number of electron 560.0000030 magnetization augmentation part 35.1178989 magnetization free energy = -0.676996595060E+03 energy without entropy= -0.676996595060E+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 -35.6703 2 -35.6703 3 -35.3252 4 -35.3252 5 -35.2603 6 -35.2603 7 -35.2603 8 -35.2603 9 -39.3377 10 -40.2760 11 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-0.003936 13.40875 5.44630 0.03923 -0.111201 -0.025355 0.003936 1.05476 -0.00000 3.02329 0.031799 -0.000000 0.067096 18.00407 -0.00000 6.49492 -0.031799 0.000000 -0.067096 9.93591 -0.00000 6.76946 0.043286 0.000000 -0.020213 9.12293 -0.00000 2.74876 -0.043286 -0.000000 0.020213 3.70313 2.78410 6.22877 0.003595 0.003817 -0.003924 15.35570 2.78410 3.28944 -0.003595 0.003817 0.003924 25.33008 5.34646 3.21653 -0.003595 -0.003817 0.003924 13.67751 5.34646 6.15586 0.003595 -0.003817 -0.003924 20.44523 5.85266 1.60850 0.051736 -0.009381 -0.051828 18.56236 5.85266 7.76388 -0.051736 -0.009381 0.051828 8.58798 2.27790 7.83680 -0.051736 0.009381 0.051828 10.47085 2.27790 1.68142 0.051736 0.009381 -0.051828 19.70676 2.13451 6.35242 -0.017206 -0.004370 0.008091 19.30083 2.13451 3.01996 0.017206 -0.004370 -0.008091 9.32645 5.99605 3.09288 0.017206 0.004370 -0.008091 9.73238 5.99605 6.42534 -0.017206 0.004370 0.008091 3.67817 3.02062 3.24207 -0.016172 -0.017557 -0.015639 15.38067 3.02062 6.27614 0.016172 -0.017557 0.015639 25.35504 5.10994 6.20323 0.016172 0.017557 0.015639 13.65254 5.10994 3.16916 -0.016172 0.017557 -0.015639 12.16947 -0.00000 8.10809 -0.022565 0.000000 -0.042017 6.88936 -0.00000 1.41012 0.022565 -0.000000 0.042017 1.93673 -0.00000 2.57443 -0.025331 -0.000000 0.007412 17.12210 -0.00000 6.94378 0.025331 0.000000 -0.007412 1.32671 -0.00000 3.98387 0.006218 0.000000 -0.018170 17.73212 -0.00000 5.53435 -0.006218 -0.000000 0.018170 10.84054 -0.00000 7.20511 -0.013501 0.000000 -0.005245 8.21830 -0.00000 2.31311 0.013501 -0.000000 0.005245 9.32185 -0.00000 7.52336 -0.013649 -0.000000 0.002963 9.73698 -0.00000 1.99486 0.013649 0.000000 -0.002963 4.32855 2.45889 6.94856 -0.008620 -0.009233 0.004393 14.73028 2.45889 2.56966 0.008620 -0.009233 -0.004393 24.70466 5.67167 2.49674 0.008620 0.009233 -0.004393 14.30293 5.67167 6.87565 -0.008620 0.009233 0.004393 3.12761 2.01703 6.00541 -0.001638 0.001470 0.000304 15.93122 2.01703 3.51281 0.001638 0.001470 -0.000304 25.90559 6.11353 3.43990 0.001638 -0.001470 -0.000304 13.10199 6.11353 5.93249 -0.001638 -0.001470 0.000304 21.37020 5.84318 1.25118 -0.039538 0.007987 0.006846 17.63738 5.84318 8.12120 0.039538 0.007987 -0.006846 7.66301 2.28738 8.19412 0.039538 -0.007987 -0.006846 11.39583 2.28738 1.32410 -0.039538 -0.007987 0.006846 20.54358 6.30405 2.47962 -0.013524 0.005251 -0.007107 18.46401 6.30405 6.89276 0.013524 0.005251 0.007107 8.48963 1.82651 6.96568 0.013524 -0.005251 0.007107 10.56920 1.82651 2.55254 -0.013524 -0.005251 -0.007107 20.54859 1.68288 6.14536 0.020764 -0.016898 0.009627 18.45899 1.68288 3.22703 -0.020764 -0.016898 -0.009627 8.48462 6.44768 3.29994 -0.020764 0.016898 -0.009627 10.57422 6.44768 6.21827 0.020764 0.016898 0.009627 19.02833 1.41921 6.45573 -0.003685 0.005567 0.005613 19.97925 1.41921 2.91666 0.003685 0.005567 -0.005613 10.00488 6.71135 2.98958 0.003685 -0.005567 -0.005613 9.05396 6.71135 6.52864 -0.003685 -0.005567 0.005613 3.82099 2.04761 3.13891 -0.002064 0.024147 0.019618 15.23785 2.04761 6.37931 0.002064 0.024147 -0.019618 25.21222 6.08295 6.30639 0.002064 -0.024147 -0.019618 13.79536 6.08295 3.06599 -0.002064 -0.024147 0.019618 22.79173 3.20887 2.59130 0.022470 -0.014492 0.027724 16.21586 3.20887 6.78108 -0.022470 -0.014492 -0.027724 6.24148 4.92169 6.85400 -0.022470 0.014492 -0.027724 12.81735 4.92169 2.66422 0.022470 0.014492 0.027724 13.10262 -0.00000 7.77560 0.004653 0.000000 -0.007730 5.95621 -0.00000 1.74262 -0.004653 -0.000000 0.007730 12.18373 -0.00000 9.08931 0.014887 -0.000000 0.029073 6.87511 -0.00000 0.42891 -0.014887 0.000000 -0.029073 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9965950603 eV energy without entropy= -676.9965950603 energy(sigma->0) = -676.99659506 d Force = 0.8155701E-04[-0.523E-04, 0.215E-03] d Energy =-0.1712040E-05 0.833E-04 d Force = 0.2010909E+00[ 0.201E+00, 0.201E+00] d Ewald = 0.7520191E+00-0.551E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1332504E-02 (-0.2488330E-01) number of electron 560.0000022 magnetization augmentation part 35.1230670 magnetization free energy = -0.676997949778E+03 energy without entropy= -0.676997949778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4831380E-03 (-0.6309573E-03) number of electron 560.0000022 magnetization augmentation part 35.1189909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 0.9030 free energy = -0.676998432916E+03 energy without entropy= -0.676998432916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5077694E-04 (-0.1099025E-04) number of electron 560.0000022 magnetization augmentation part 35.1189909 magnetization free energy = -0.676998382139E+03 energy without entropy= -0.676998382139E+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 -35.6726 2 -35.6726 3 -35.3276 4 -35.3276 5 -35.2627 6 -35.2627 7 -35.2627 8 -35.2627 9 -39.3373 10 -40.2779 11 -39.2309 12 -39.2309 13 -39.1682 14 -39.1682 15 -39.1682 16 -39.1682 17 -95.1171 18 -95.1171 19 -95.1171 20 -95.1171 21 -95.0351 22 -95.0351 23 -95.0351 24 -95.0351 25 -94.0923 26 -94.0923 27 -94.1501 28 -94.1501 29 -93.3985 30 -93.3984 31 -93.3985 32 -93.3984 33 -74.6002 34 -74.6002 35 -74.6002 36 -74.6002 37 -74.5591 38 -74.5591 39 -74.5591 40 -74.5591 41 -74.6455 42 -74.6455 43 -74.6455 44 -74.6455 45 -74.7993 46 -74.7993 47 -74.7993 48 -74.7993 49 -74.7789 50 -74.7790 51 -74.7789 52 -74.7790 53 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alpha+bet : -7.5205 Fermi energy: -0.3931542545 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3886 2.00000 2 -28.3886 2.00000 3 -28.0601 2.00000 4 -28.0600 2.00000 5 -27.9870 2.00000 6 -27.9869 2.00000 7 -27.9812 2.00000 8 -27.9812 2.00000 9 -23.5212 2.00000 10 -23.5138 2.00000 11 -23.4611 2.00000 12 -23.4593 2.00000 13 -23.4076 2.00000 14 -23.3979 2.00000 15 -23.3561 2.00000 16 -23.3486 2.00000 17 -20.3395 2.00000 18 -20.3242 2.00000 19 -20.0506 2.00000 20 -20.0343 2.00000 21 -20.0333 2.00000 22 -20.0316 2.00000 23 -19.9595 2.00000 24 -19.9569 2.00000 25 -19.8559 2.00000 26 -19.8515 2.00000 27 -19.8183 2.00000 28 -19.8093 2.00000 29 -19.7460 2.00000 30 -19.7390 2.00000 31 -19.7324 2.00000 32 -19.7314 2.00000 33 -19.6917 2.00000 34 -19.6871 2.00000 35 -19.6306 2.00000 36 -19.6132 2.00000 37 -19.4859 2.00000 38 -19.4717 2.00000 39 -19.3626 2.00000 40 -19.3403 2.00000 41 -19.3370 2.00000 42 -19.3000 2.00000 43 -19.2955 2.00000 44 -19.2891 2.00000 45 -19.2815 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6.9143 0.00000 297 7.0249 0.00000 298 7.0670 0.00000 299 7.1155 0.00000 300 7.2430 0.00000 301 7.2878 0.00000 302 7.3340 0.00000 303 7.3551 0.00000 304 7.3897 0.00000 305 7.4077 0.00000 306 7.4354 0.00000 307 7.4452 0.00000 308 7.4907 0.00000 309 7.5062 0.00000 310 7.6147 0.00000 311 7.6354 0.00000 312 7.6761 0.00000 313 7.7973 0.00000 314 7.8055 0.00000 315 7.8121 0.00000 316 7.8216 0.00000 317 7.8485 0.00000 318 7.8994 0.00000 319 7.9194 0.00000 320 7.9197 0.00000 321 7.9239 0.00000 322 7.9967 0.00000 323 8.0308 0.00000 324 8.0323 0.00000 325 8.0907 0.00000 326 8.0931 0.00000 327 8.1047 0.00000 328 8.1487 0.00000 329 8.1832 0.00000 330 8.2880 0.00000 331 8.2896 0.00000 332 8.2983 0.00000 333 8.3477 0.00000 334 8.3770 0.00000 335 8.4024 0.00000 336 8.4153 0.00000 337 8.4437 0.00000 338 8.4893 0.00000 339 8.5043 0.00000 340 8.5145 0.00000 341 8.5288 0.00000 342 8.5579 0.00000 343 8.5955 0.00000 344 8.6038 0.00000 345 8.6372 0.00000 346 8.6785 0.00000 347 8.6848 0.00000 348 8.7178 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0.008254 12.18516 -0.00000 9.09014 0.014585 -0.000000 0.021847 6.87593 -0.00000 0.42948 -0.014585 0.000000 -0.021847 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9983821392 eV energy without entropy= -676.9983821392 energy(sigma->0) = -676.99838214 d Force = 0.1741890E-02[ 0.159E-02, 0.189E-02] d Energy = 0.1787079E-02-0.452E-04 d Force =-0.4963538E+00[-0.498E+00,-0.495E+00] d Ewald =-0.1037603E+01 0.541E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001787 1 .order -0.001791 -0.001909 -0.001673 (g-gl).g = 0.120E-01 g.g = 0.132E-01 gl.gl = 0.737E-02 g(Force) = 0.130E-01 g(Stress)= 0.189E-03 ortho = 0.341E-03 gamma = 1.62749 trial = 0.13865 opt step = 0.55458 (harmonic = 1.12111) maximal distance =0.01170171 next E = -677.004312 (d E = -0.00772) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1405247E-03 (-0.2196349E+00) number of electron 560.0000007 magnetization augmentation part 35.1335588 magnetization free energy = -0.676998292391E+03 energy without entropy= -0.676998292391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3875479E-02 (-0.5287907E-02) number of electron 560.0000007 magnetization augmentation part 35.1214596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.677002167871E+03 energy without entropy= -0.677002167871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4126550E-03 (-0.1102077E-03) number of electron 560.0000007 magnetization augmentation part 35.1194644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 1.0588 1.8960 free energy = -0.677001755216E+03 energy without entropy= -0.677001755216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8154865E-04 (-0.8968626E-04) number of electron 560.0000007 magnetization augmentation part 35.1194644 magnetization free energy = -0.677001673667E+03 energy without entropy= -0.677001673667E+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 -35.6751 2 -35.6751 3 -35.3276 4 -35.3276 5 -35.2635 6 -35.2635 7 -35.2635 8 -35.2635 9 -39.3328 10 -40.2876 11 -39.2401 12 -39.2402 13 -39.1733 14 -39.1733 15 -39.1733 16 -39.1733 17 -95.1237 18 -95.1238 19 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0.00000 328 8.1437 0.00000 329 8.1802 0.00000 330 8.2825 0.00000 331 8.2863 0.00000 332 8.2928 0.00000 333 8.3465 0.00000 334 8.3823 0.00000 335 8.4018 0.00000 336 8.4147 0.00000 337 8.4423 0.00000 338 8.4873 0.00000 339 8.5039 0.00000 340 8.5195 0.00000 341 8.5263 0.00000 342 8.5580 0.00000 343 8.5944 0.00000 344 8.6032 0.00000 345 8.6368 0.00000 346 8.6804 0.00000 347 8.6846 0.00000 348 8.7233 0.00000 349 8.7514 0.00000 350 8.8031 0.00000 351 8.8658 0.00000 352 8.9069 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3913 2.00000 2 -28.3913 2.00000 3 -28.0603 2.00000 4 -28.0603 2.00000 5 -27.9881 2.00000 6 -27.9880 2.00000 7 -27.9823 2.00000 8 -27.9823 2.00000 9 -23.5188 2.00000 10 -23.5131 2.00000 11 -23.4606 2.00000 12 -23.4573 2.00000 13 -23.4118 2.00000 14 -23.4016 2.00000 15 -23.3602 2.00000 16 -23.3536 2.00000 17 -20.3498 2.00000 18 -20.3346 2.00000 19 -20.0507 2.00000 20 -20.0440 2.00000 21 -20.0399 2.00000 22 -20.0313 2.00000 23 -19.9662 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15.24464 2.04812 6.38188 -0.002190 -0.004851 -0.013320 25.22208 6.08388 6.31223 -0.002190 0.004851 -0.013320 13.80068 6.08388 3.07230 0.002190 0.004851 0.013320 22.79973 3.20773 2.60025 -0.002211 -0.005481 0.011111 16.22303 3.20773 6.78428 0.002211 -0.005481 -0.011111 6.24558 4.92427 6.85393 0.002211 0.005481 -0.011111 12.82228 4.92427 2.66990 -0.002211 0.005481 0.011111 13.10730 -0.00000 7.77818 0.007832 0.000000 -0.010520 5.96056 -0.00000 1.74565 -0.007832 -0.000000 0.010520 12.18947 -0.00000 9.09263 0.012926 -0.000000 0.002012 6.87839 -0.00000 0.43120 -0.012926 0.000000 -0.002012 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0016736669 eV energy without entropy= -677.0016736669 energy(sigma->0) = -677.00167367 d Force = 0.2712456E-02[ 0.647E-03, 0.478E-02] d Energy = 0.3291528E-02-0.579E-03 d Force =-0.1503608E+01[-0.151E+01,-0.149E+01] d Ewald =-0.3126800E+01 0.162E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6651352E-04 (-0.1011605E-01) number of electron 560.0000005 magnetization augmentation part 35.1244932 magnetization free energy = -0.677001821729E+03 energy without entropy= -0.677001821729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1843857E-03 (-0.2643554E-03) number of electron 560.0000005 magnetization augmentation part 35.1217336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 0.9795 free energy = -0.677002006115E+03 energy without entropy= -0.677002006115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1791387E-04 (-0.5115144E-05) number of electron 560.0000005 magnetization augmentation part 35.1217336 magnetization free energy = -0.677001988201E+03 energy without entropy= -0.677001988201E+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 -35.6767 2 -35.6767 3 -35.3278 4 -35.3278 5 -35.2643 6 -35.2643 7 -35.2643 8 -35.2643 9 -39.3322 10 -40.2884 11 -39.2425 12 -39.2425 13 -39.1741 14 -39.1741 15 -39.1741 16 -39.1741 17 -95.1253 18 -95.1253 19 -95.1253 20 -95.1253 21 -95.0257 22 -95.0257 23 -95.0257 24 -95.0257 25 -94.0932 26 -94.0932 27 -94.1550 28 -94.1550 29 -93.3983 30 -93.3983 31 -93.3983 32 -93.3983 33 -74.5940 34 -74.5940 35 -74.5940 36 -74.5940 37 -74.5645 38 -74.5645 39 -74.5645 40 -74.5645 41 -74.6555 42 -74.6555 43 -74.6555 44 -74.6555 45 -74.7973 46 -74.7973 47 -74.7973 48 -74.7973 49 -74.7700 50 -74.7700 51 -74.7700 52 -74.7700 53 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-.178E-14 -.120E-10 0.432E-10 0.113E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37979 -0.00000 3.95530 -0.013197 0.000000 -0.006249 5.68951 -0.00000 5.56942 0.013197 -0.000000 0.006249 2.99523 -0.00000 9.03442 -0.016609 -0.000000 0.004854 16.07407 -0.00000 0.49030 0.016609 0.000000 -0.004854 23.01748 4.96759 8.02526 0.001075 0.003820 0.001157 16.00769 4.96759 1.36120 -0.001075 0.003820 -0.001157 6.02976 3.16463 1.43033 -0.001075 -0.003820 -0.001157 13.03954 3.16463 8.09439 0.001075 -0.003820 0.001157 9.53465 -0.00000 4.76236 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.54568 4.06611 4.79693 -0.000000 -0.000000 0.000000 14.52362 4.06611 4.72779 -0.000000 -0.000000 0.000000 19.75103 3.98873 2.27127 0.009228 0.007697 -0.004769 19.27414 3.98873 7.11519 -0.009228 0.007697 0.004769 9.29620 4.14349 7.18432 -0.009228 -0.007697 0.004769 9.77309 4.14349 2.34040 0.009228 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-0.000000 0.011133 12.19038 -0.00000 9.09316 0.012423 0.000000 -0.001960 6.87891 -0.00000 0.43156 -0.012423 -0.000000 0.001960 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0019882009 eV energy without entropy= -677.0019882009 energy(sigma->0) = -677.00198820 d Force = 0.1787815E-03[ 0.221E-03, 0.137E-03] d Energy = 0.3145340E-03-0.136E-03 d Force =-0.3208703E+00[-0.321E+00,-0.320E+00] d Ewald =-0.6645771E+00 0.344E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4010854E-03 (-0.3921490E-01) number of electron 560.0000004 magnetization augmentation part 35.1281463 magnetization free energy = -0.677001605029E+03 energy without entropy= -0.677001605029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6881399E-03 (-0.9450999E-03) number of electron 560.0000004 magnetization augmentation part 35.1231971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.677002293169E+03 energy without entropy= -0.677002293169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7122727E-04 (-0.1978869E-04) number of electron 560.0000004 magnetization augmentation part 35.1231971 magnetization free energy = -0.677002221942E+03 energy without entropy= -0.677002221942E+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 -35.6789 2 -35.6789 3 -35.3285 4 -35.3285 5 -35.2656 6 -35.2656 7 -35.2656 8 -35.2656 9 -39.3311 10 -40.2913 11 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0.434E-06 0.191E+02 0.705E+01 0.152E-10 -.275E+01 0.360E-04 0.910E-07 -.624E-04 0.106E+02 0.418E-05 -.796E+02 -.107E+02 -.321E-06 0.877E+02 0.860E-01 0.435E-10 -.810E+01 0.113E-02 0.313E-06 -.463E-03 -.106E+02 -.418E-05 0.796E+02 0.107E+02 0.321E-06 -.877E+02 -.860E-01 -.435E-10 0.810E+01 -.113E-02 -.313E-06 0.463E-03 ----------------------------------------------------------------------------------------------- 0.568E-10 0.698E-10 -.969E-10 -.115E-12 -.394E-12 -.824E-12 0.124E-13 0.151E-13 -.178E-13 -.118E-10 -.449E-10 0.433E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38107 -0.00000 3.95569 -0.013650 0.000000 -0.004870 5.69109 -0.00000 5.57081 0.013650 -0.000000 0.004870 2.99642 -0.00000 9.03512 -0.015779 -0.000000 0.005654 16.07575 -0.00000 0.49138 0.015779 0.000000 -0.005654 23.02041 4.96795 8.02704 0.002003 0.003696 0.003181 16.00959 4.96795 1.36328 -0.002003 0.003696 -0.003181 6.03067 3.16473 1.43137 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0.004089 -0.018311 0.010227 15.24787 2.04836 6.38310 -0.004089 -0.018311 -0.010227 25.22678 6.08433 6.31501 -0.004089 0.018311 -0.010227 13.80321 6.08433 3.07531 0.004089 0.018311 0.010227 22.80354 3.20719 2.60452 -0.013785 -0.001418 0.002946 16.22645 3.20719 6.78580 0.013785 -0.001418 -0.002946 6.24754 4.92549 6.85389 0.013785 0.001418 -0.002946 12.82463 4.92549 2.67261 -0.013785 0.001418 0.002946 13.10953 -0.00000 7.77941 0.009502 0.000000 -0.011990 5.96264 -0.00000 1.74710 -0.009502 -0.000000 0.011990 12.19221 -0.00000 9.09422 0.011812 0.000000 -0.010358 6.87996 -0.00000 0.43229 -0.011812 -0.000000 0.010358 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0022219421 eV energy without entropy= -677.0022219421 energy(sigma->0) = -677.00222194 d Force = 0.1297864E-03[-0.182E-03, 0.441E-03] d Energy = 0.2337411E-03-0.104E-03 d Force =-0.6446068E+00[-0.646E+00,-0.643E+00] d Ewald =-0.1331930E+01 0.687E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1292425E-02 (-0.5851858E-01) number of electron 560.0000006 magnetization augmentation part 35.1269720 magnetization free energy = -0.677003585594E+03 energy without entropy= -0.677003585594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1002313E-02 (-0.1409455E-02) number of electron 560.0000006 magnetization augmentation part 35.1202327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 0.9567 free energy = -0.677004587907E+03 energy without entropy= -0.677004587907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1299438E-03 (-0.3123444E-04) number of electron 560.0000006 magnetization augmentation part 35.1187289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 1.0450 2.0212 free energy = -0.677004457963E+03 energy without entropy= -0.677004457963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3247501E-04 (-0.2420194E-04) number of electron 560.0000006 magnetization augmentation part 35.1187289 magnetization free energy = -0.677004425488E+03 energy without entropy= -0.677004425488E+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 -35.6812 2 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-75.1585 87 -39.0593 88 -39.0593 89 -38.9066 90 -38.9066 91 -38.0856 92 -38.0856 93 -39.1442 94 -39.1442 95 -38.4207 96 -38.4206 97 -38.4207 98 -38.4206 99 -39.0290 100 -39.0291 101 -39.0290 102 -39.0291 103 -38.3237 104 -38.3238 105 -38.3237 106 -38.3238 107 -38.6373 108 -38.6371 109 -38.6373 110 -38.6371 111 -38.8620 112 -38.8618 113 -38.8620 114 -38.8618 115 -38.4575 116 -38.4576 117 -38.4575 118 -38.4576 119 -38.7665 120 -38.7665 121 -38.7665 122 -38.7665 123 -38.3994 124 -38.3992 125 -38.3994 126 -38.3992 127 -38.6762 128 -38.6762 129 -38.7764 130 -38.7764 E-fermi : -0.4025 XC(G=0): -8.4018 alpha+bet : -7.5151 Fermi energy: -0.4025093076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3972 2.00000 2 -28.3972 2.00000 3 -28.0596 2.00000 4 -28.0595 2.00000 5 -27.9880 2.00000 6 -27.9880 2.00000 7 -27.9823 2.00000 8 -27.9823 2.00000 9 -23.5173 2.00000 10 -23.5099 2.00000 11 -23.4576 2.00000 12 -23.4557 2.00000 13 -23.4131 2.00000 14 -23.4037 2.00000 15 -23.3627 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5.40857 9.41228 0.015503 0.013367 -0.003133 4.15418 -0.00000 2.65186 -0.008275 -0.000000 0.004756 14.92399 -0.00000 6.87710 0.008275 0.000000 -0.004756 2.16888 -0.00000 5.93432 0.021402 -0.000000 0.043085 16.90929 -0.00000 3.59464 -0.021402 0.000000 -0.043085 23.48213 6.35575 1.14253 0.007502 -0.005874 0.001852 15.55859 6.35575 8.25335 -0.007502 -0.005874 -0.001852 5.57732 1.77706 8.31989 -0.007502 0.005874 -0.001852 13.50085 1.77706 1.20908 0.007502 0.005874 0.001852 20.51214 3.71905 8.74792 -0.029226 -0.006438 0.002734 18.52857 3.71905 0.64796 0.029226 -0.006438 -0.002734 8.54730 4.41376 0.71450 0.029226 0.006438 -0.002734 10.53087 4.41376 8.81446 -0.029226 0.006438 0.002734 21.02766 4.26393 3.92346 -0.032649 0.055026 0.017753 18.01306 4.26393 5.47242 0.032649 0.055026 -0.017753 8.03179 3.86889 5.53897 0.032649 -0.055026 -0.017753 11.04638 3.86889 3.99000 -0.032649 -0.055026 0.017753 20.86813 5.07068 6.21141 -0.004775 -0.028137 0.006226 18.17259 5.07068 3.18447 0.004775 -0.028137 -0.006226 8.19132 3.06213 3.25102 0.004775 0.028137 -0.006226 10.88685 3.06213 6.27795 -0.004775 0.028137 0.006226 20.97971 6.66997 4.34886 -0.001349 -0.051820 -0.031973 18.06101 6.66997 5.04702 0.001349 -0.051820 0.031973 8.07973 1.46285 5.11357 0.001349 0.051820 0.031973 10.99844 1.46285 4.41540 -0.001349 0.051820 -0.031973 20.52656 1.34992 9.38802 -0.043935 -0.025957 -0.008588 18.51416 1.34992 0.00787 0.043935 -0.025957 0.008588 8.53289 6.78290 0.07441 0.043935 0.025957 0.008588 10.54529 6.78290 9.45456 -0.043935 0.025957 -0.008588 21.47818 3.08089 1.43300 -0.043348 0.043284 -0.003367 17.56254 3.08089 7.96288 0.043348 0.043284 0.003367 7.58127 5.05192 8.02942 0.043348 -0.043284 0.003367 11.49690 5.05192 1.49955 -0.043348 -0.043284 -0.003367 22.91798 5.39743 4.95979 0.035401 -0.003074 0.008180 16.12274 5.39743 4.43609 -0.035401 -0.003074 -0.008180 6.14147 2.73538 4.50263 -0.035401 0.003074 -0.008180 12.93671 2.73538 5.02633 0.035401 0.003074 0.008180 3.43276 2.68905 0.11475 0.070915 0.011599 -0.004957 15.64541 2.68905 9.41422 -0.070915 0.011599 0.004957 25.62668 5.44376 9.34768 -0.070915 -0.011599 0.004957 13.41403 5.44376 0.04821 0.070915 -0.011599 -0.004957 1.06366 -0.00000 3.04499 -0.011489 0.000000 -0.038355 18.01451 -0.00000 6.48398 0.011489 -0.000000 0.038355 9.94584 -0.00000 6.77413 0.002326 -0.000000 0.012078 9.13234 -0.00000 2.75484 -0.002326 0.000000 -0.012078 3.71238 2.78570 6.23300 -0.009089 0.001877 -0.016076 15.36579 2.78570 3.29597 0.009089 0.001877 0.016076 25.34706 5.34711 3.22942 0.009089 -0.001877 0.016076 13.69366 5.34711 6.16646 -0.009089 -0.001877 -0.016076 20.45996 5.85437 1.61553 -0.016955 -0.018897 0.007611 18.58076 5.85437 7.78035 0.016955 -0.018897 -0.007611 8.59949 2.27844 7.84689 0.016955 0.018897 -0.007611 10.47869 2.27844 1.68207 -0.016955 0.018897 0.007611 19.72499 2.13178 6.36783 0.014041 -0.004732 -0.009995 19.31573 2.13178 3.02805 -0.014041 -0.004732 0.009995 9.33446 6.00103 3.09460 -0.014041 0.004732 0.009995 9.74372 6.00103 6.43437 0.014041 0.004732 -0.009995 3.68267 3.02047 3.24442 0.010863 0.012535 0.016910 15.39551 3.02047 6.28454 -0.010863 0.012535 -0.016910 25.37678 5.11235 6.21800 -0.010863 -0.012535 -0.016910 13.66394 5.11235 3.17788 0.010863 -0.012535 0.016910 12.17974 -0.00000 8.11337 -0.012569 -0.000000 0.003433 6.89843 -0.00000 1.41559 0.012569 0.000000 -0.003433 1.94078 -0.00000 2.58795 -0.014251 -0.000000 0.003225 17.13740 -0.00000 6.94101 0.014251 0.000000 -0.003225 1.34135 -0.00000 4.00085 0.030221 -0.000000 0.078936 17.73682 -0.00000 5.52812 -0.030221 0.000000 -0.078936 10.84893 -0.00000 7.21254 0.005954 0.000000 -0.009364 8.22924 -0.00000 2.31643 -0.005954 -0.000000 0.009364 9.32987 -0.00000 7.52715 0.000228 0.000000 -0.012885 9.74830 -0.00000 2.00182 -0.000228 -0.000000 0.012885 4.33696 2.45960 6.95247 0.006666 -0.007026 0.016049 14.74122 2.45960 2.57650 -0.006666 -0.007026 -0.016049 24.72249 5.67321 2.50996 -0.006666 0.007026 -0.016049 14.31823 5.67321 6.88592 0.006666 0.007026 0.016049 3.13587 2.01903 6.01054 -0.002195 0.004664 0.001804 15.94230 2.01903 3.51842 0.002195 0.004664 -0.001804 25.92358 6.11378 3.45188 0.002195 -0.004664 -0.001804 13.11714 6.11378 5.94400 -0.002195 -0.004664 0.001804 21.38579 5.84495 1.26473 0.023295 0.002341 -0.024171 17.65493 5.84495 8.13115 -0.023295 0.002341 0.024171 7.67366 2.28786 8.19770 -0.023295 -0.002341 0.024171 11.40452 2.28786 1.33127 0.023295 -0.002341 -0.024171 20.55337 6.30389 2.48792 -0.012349 0.015893 -0.010328 18.48735 6.30389 6.90796 0.012349 0.015893 0.010328 8.50608 1.82892 6.97450 0.012349 -0.015893 0.010328 10.57210 1.82892 2.55447 -0.012349 -0.015893 -0.010328 20.56663 1.67594 6.16896 0.032486 -0.001866 0.010456 18.47409 1.67594 3.22692 -0.032486 -0.001866 -0.010456 8.49281 6.45687 3.29346 -0.032486 0.001866 -0.010456 10.58536 6.45687 6.23551 0.032486 0.001866 0.010456 19.04411 1.41815 6.45776 -0.044497 -0.007020 0.011376 19.99661 1.41815 2.93812 0.044497 -0.007020 -0.011376 10.01534 6.71466 3.00466 0.044497 0.007020 -0.011376 9.06284 6.71466 6.52431 -0.044497 0.007020 0.011376 3.82575 2.04827 3.14476 0.005705 -0.021069 0.008905 15.25243 2.04827 6.38420 -0.005705 -0.021069 -0.008905 25.23370 6.08455 6.31766 -0.005705 0.021069 -0.008905 13.80702 6.08455 3.07822 0.005705 0.021069 0.008905 22.80925 3.20653 2.60864 -0.008183 -0.000202 0.005480 16.23146 3.20653 6.78724 0.008183 -0.000202 -0.005480 6.25019 4.92628 6.85379 0.008183 0.000202 -0.005480 12.82798 4.92628 2.67518 -0.008183 0.000202 0.005480 13.11315 -0.00000 7.78042 -0.009201 0.000000 -0.007745 5.96503 -0.00000 1.74855 0.009201 -0.000000 0.007745 12.19621 -0.00000 9.09550 0.009071 0.000000 -0.013215 6.88196 -0.00000 0.43346 -0.009071 -0.000000 0.013215 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0044254881 eV energy without entropy= -677.0044254881 energy(sigma->0) = -677.00442549 d Force = 0.1827119E-02[ 0.137E-02, 0.228E-02] d Energy = 0.2203546E-02-0.376E-03 d Force = 0.1318660E+01[ 0.132E+01, 0.132E+01] d Ewald = 0.5382949E+00 0.780E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002204 1 .order -0.002133 -0.002705 -0.001561 (g-gl).g = 0.145E-01 g.g = 0.131E-01 gl.gl = 0.132E-01 g(Force) = 0.121E-01 g(Stress)= 0.103E-02 ortho =-0.130E-03 gamma = 1.09875 trial = 0.20829 opt step = 0.49270 (harmonic = 0.49270) maximal distance =0.01057399 next E = -677.005421 (d E = -0.00320) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1990145E-03 (-0.1110034E+00) number of electron 560.0000014 magnetization augmentation part 35.1249372 magnetization free energy = -0.677004258949E+03 energy without entropy= -0.677004258949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2053534E-02 (-0.2777984E-02) number of electron 560.0000014 magnetization augmentation part 35.1156136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 0.9465 free energy = -0.677006312482E+03 energy without entropy= -0.677006312482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2595773E-03 (-0.5762154E-04) number of electron 560.0000014 magnetization augmentation part 35.1136473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 1.0394 1.9993 free energy = -0.677006052905E+03 energy without entropy= -0.677006052905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6738508E-04 (-0.4655068E-04) number of electron 560.0000014 magnetization augmentation part 35.1136473 magnetization free energy = -0.677005985520E+03 energy without entropy= -0.677005985520E+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 -35.6854 2 -35.6854 3 -35.3265 4 -35.3265 5 -35.2616 6 -35.2616 7 -35.2616 8 -35.2616 9 -39.3524 10 -40.2985 11 -39.2421 12 -39.2422 13 -39.1813 14 -39.1813 15 -39.1813 16 -39.1813 17 -95.1412 18 -95.1412 19 -95.1412 20 -95.1412 21 -95.0137 22 -95.0137 23 -95.0137 24 -95.0137 25 -94.0935 26 -94.0935 27 -94.1652 28 -94.1652 29 -93.4008 30 -93.4008 31 -93.4008 32 -93.4008 33 -74.5859 34 -74.5859 35 -74.5859 36 -74.5859 37 -74.5781 38 -74.5781 39 -74.5781 40 -74.5781 41 -74.6655 42 -74.6655 43 -74.6655 44 -74.6655 45 -74.8256 46 -74.8256 47 -74.8256 48 -74.8256 49 -74.7613 50 -74.7613 51 -74.7613 52 -74.7613 53 -74.6509 54 -74.6509 55 -74.6509 56 -74.6509 57 -74.6981 58 -74.6981 59 -74.6981 60 -74.6981 61 -74.3237 62 -74.3236 63 -74.3237 64 -74.3236 65 -75.6320 66 -75.6320 67 -75.0837 68 -75.0837 69 -75.3787 70 -75.3788 71 -75.3787 72 -75.3788 73 -74.9657 74 -74.9657 75 -74.9657 76 -74.9657 77 -75.0698 78 -75.0697 79 -75.0698 80 -75.0697 81 -75.2177 82 -75.2177 83 -75.2177 84 -75.2177 85 -75.1567 86 -75.1567 87 -39.0716 88 -39.0716 89 -38.8976 90 -38.8976 91 -38.0945 92 -38.0945 93 -39.1531 94 -39.1531 95 -38.4136 96 -38.4135 97 -38.4136 98 -38.4135 99 -39.0324 100 -39.0324 101 -39.0324 102 -39.0324 103 -38.3258 104 -38.3258 105 -38.3258 106 -38.3258 107 -38.6438 108 -38.6436 109 -38.6438 110 -38.6436 111 -38.8564 112 -38.8562 113 -38.8564 114 -38.8562 115 -38.4514 116 -38.4514 117 -38.4514 118 -38.4514 119 -38.7683 120 -38.7683 121 -38.7683 122 -38.7683 123 -38.3987 124 -38.3985 125 -38.3987 126 -38.3985 127 -38.6664 128 -38.6664 129 -38.7743 130 -38.7743 E-fermi : -0.4060 XC(G=0): -8.4008 alpha+bet : -7.5130 Fermi energy: -0.4059702690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4013 2.00000 2 -28.4013 2.00000 3 -28.0592 2.00000 4 -28.0591 2.00000 5 -27.9862 2.00000 6 -27.9862 2.00000 7 -27.9806 2.00000 8 -27.9805 2.00000 9 -23.5147 2.00000 10 -23.5073 2.00000 11 -23.4547 2.00000 12 -23.4528 2.00000 13 -23.4117 2.00000 14 -23.4024 2.00000 15 -23.3614 2.00000 16 -23.3542 2.00000 17 -20.3549 2.00000 18 -20.3396 2.00000 19 -20.0595 2.00000 20 -20.0466 2.00000 21 -20.0436 2.00000 22 -20.0375 2.00000 23 -19.9706 2.00000 24 -19.9679 2.00000 25 -19.8713 2.00000 26 -19.8673 2.00000 27 -19.8318 2.00000 28 -19.8241 2.00000 29 -19.7509 2.00000 30 -19.7481 2.00000 31 -19.7450 2.00000 32 -19.7350 2.00000 33 -19.7069 2.00000 34 -19.6985 2.00000 35 -19.6424 2.00000 36 -19.6257 2.00000 37 -19.4948 2.00000 38 -19.4791 2.00000 39 -19.3620 2.00000 40 -19.3420 2.00000 41 -19.3358 2.00000 42 -19.3021 2.00000 43 -19.3013 2.00000 44 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-0.002036 5.96829 -0.00000 1.75052 0.034413 -0.000000 0.002036 12.20169 -0.00000 9.09726 0.005545 0.000000 -0.017161 6.88469 -0.00000 0.43507 -0.005545 -0.000000 0.017161 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0059855200 eV energy without entropy= -677.0059855200 energy(sigma->0) = -677.00598552 d Force = 0.1115953E-02[ 0.360E-03, 0.187E-02] d Energy = 0.1560032E-02-0.444E-03 d Force = 0.1792930E+01[ 0.179E+01, 0.180E+01] d Ewald = 0.7273078E+00 0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1968043E-02 (-0.3120335E-01) number of electron 560.0000018 magnetization augmentation part 35.1125205 magnetization free energy = -0.677008020949E+03 energy without entropy= -0.677008020949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5455425E-03 (-0.7923592E-03) number of electron 560.0000018 magnetization augmentation part 35.1145915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9151 0.9151 free energy = -0.677008566491E+03 energy without entropy= -0.677008566491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.7182157E-04 (-0.2613363E-04) number of electron 560.0000018 magnetization augmentation part 35.1145915 magnetization free energy = -0.677008494669E+03 energy without entropy= -0.677008494669E+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 -35.6856 2 -35.6856 3 -35.3250 4 -35.3250 5 -35.2596 6 -35.2596 7 -35.2596 8 -35.2596 9 -39.3527 10 -40.2966 11 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7.9786 0.00000 323 8.0217 0.00000 324 8.0313 0.00000 325 8.0840 0.00000 326 8.0870 0.00000 327 8.1043 0.00000 328 8.1324 0.00000 329 8.1755 0.00000 330 8.2701 0.00000 331 8.2708 0.00000 332 8.2822 0.00000 333 8.3318 0.00000 334 8.3834 0.00000 335 8.3908 0.00000 336 8.4102 0.00000 337 8.4342 0.00000 338 8.4788 0.00000 339 8.5010 0.00000 340 8.5163 0.00000 341 8.5236 0.00000 342 8.5494 0.00000 343 8.5867 0.00000 344 8.5978 0.00000 345 8.6274 0.00000 346 8.6783 0.00000 347 8.6814 0.00000 348 8.7275 0.00000 349 8.7491 0.00000 350 8.7844 0.00000 351 8.8639 0.00000 352 8.9091 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4015 2.00000 2 -28.4015 2.00000 3 -28.0576 2.00000 4 -28.0576 2.00000 5 -27.9842 2.00000 6 -27.9842 2.00000 7 -27.9786 2.00000 8 -27.9786 2.00000 9 -23.5175 2.00000 10 -23.5117 2.00000 11 -23.4593 2.00000 12 -23.4560 2.00000 13 -23.4049 2.00000 14 -23.3948 2.00000 15 -23.3538 2.00000 16 -23.3472 2.00000 17 -20.3480 2.00000 18 -20.3327 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-0.010711 0.007802 15.26115 2.04757 6.38581 -0.006423 -0.010711 -0.007802 25.24697 6.08471 6.32232 -0.006423 0.010711 -0.007802 13.81448 6.08471 3.08384 0.006423 0.010711 0.007802 22.82028 3.20491 2.61669 0.000807 0.003349 0.009483 16.24117 3.20491 6.78947 -0.000807 0.003349 -0.009483 6.25535 4.92737 6.85296 -0.000807 -0.003349 -0.009483 12.83446 4.92737 2.68018 0.000807 -0.003349 0.009483 13.11968 -0.00000 7.78182 -0.024496 0.000000 -0.006064 5.97013 -0.00000 1.75131 0.024496 -0.000000 0.006064 12.20404 -0.00000 9.09716 0.004429 0.000000 -0.006103 6.88576 -0.00000 0.43597 -0.004429 -0.000000 0.006103 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0084946695 eV energy without entropy= -677.0084946695 energy(sigma->0) = -677.00849467 d Force = 0.2315519E-02[ 0.195E-02, 0.268E-02] d Energy = 0.2509149E-02-0.194E-03 d Force = 0.1064251E+01[ 0.106E+01, 0.107E+01] d Ewald = 0.1950907E+01-0.887E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002509 1 .order -0.002444 -0.002808 -0.002081 (g-gl).g = 0.646E-02 g.g = 0.100E-01 gl.gl = 0.131E-01 g(Force) = 0.947E-02 g(Stress)= 0.561E-03 ortho = 0.113E-02 gamma = 0.49238 trial = 0.26517 opt step = 1.02431 (harmonic = 1.02431) maximal distance =0.01295516 next E = -677.011408 (d E = -0.00542) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1742519E-02 (-0.2526146E+00) number of electron 560.0000031 magnetization augmentation part 35.1081314 magnetization free energy = -0.677006823972E+03 energy without entropy= -0.677006823972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4198939E-02 (-0.6206163E-02) number of electron 560.0000031 magnetization augmentation part 35.1134851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 0.9253 free energy = -0.677011022911E+03 energy without entropy= -0.677011022911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5816113E-03 (-0.2248070E-03) number of electron 560.0000031 magnetization augmentation part 35.1143658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 1.0996 1.6974 free energy = -0.677010441300E+03 energy without entropy= -0.677010441300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1524759E-03 (-0.1155960E-03) number of electron 560.0000031 magnetization augmentation part 35.1130881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.2303 0.9370 0.9370 free energy = -0.677010288824E+03 energy without entropy= -0.677010288824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1291225E-04 (-0.1705536E-04) number of electron 560.0000031 magnetization augmentation part 35.1130881 magnetization free energy = -0.677010275912E+03 energy without entropy= -0.677010275912E+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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6.71378 3.01570 -0.012820 -0.023450 0.002124 9.06973 6.71378 6.51974 0.012820 -0.023450 -0.002124 3.83135 2.04594 3.14936 0.002023 0.029094 0.009958 15.26829 2.04594 6.38608 -0.002023 0.029094 -0.009958 25.25790 6.08430 6.32528 -0.002023 -0.029094 -0.009958 13.82096 6.08430 3.08855 0.002023 -0.029094 0.009958 22.82950 3.20287 2.62364 0.003882 0.009539 0.011986 16.24936 3.20287 6.79019 -0.003882 0.009539 -0.011986 6.25975 4.92737 6.85099 -0.003882 -0.009539 -0.011986 12.83989 4.92737 2.68445 0.003882 -0.009539 0.011986 13.12425 -0.00000 7.78187 0.002916 0.000000 -0.017204 5.97539 -0.00000 1.75357 -0.002916 -0.000000 0.017204 12.21080 -0.00000 9.09689 0.001287 -0.000000 0.027902 6.88884 -0.00000 0.43855 -0.001287 0.000000 -0.027902 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0102759118 eV energy without entropy= -677.0102759117 energy(sigma->0) = -677.01027591 d Force = 0.1913415E-02[-0.177E-02, 0.559E-02] d Energy = 0.1781242E-02 0.132E-03 d Force = 0.3027469E+01[ 0.301E+01, 0.304E+01] d Ewald = 0.5569891E+01-0.254E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6221727E-04 (-0.1787152E-01) number of electron 560.0000028 magnetization augmentation part 35.1153010 magnetization free energy = -0.677010351041E+03 energy without entropy= -0.677010351041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2813749E-03 (-0.4304773E-03) number of electron 560.0000028 magnetization augmentation part 35.1138327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 0.8730 free energy = -0.677010632416E+03 energy without entropy= -0.677010632416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.4581508E-04 (-0.1705519E-04) number of electron 560.0000028 magnetization augmentation part 35.1138327 magnetization free energy = -0.677010586601E+03 energy without entropy= -0.677010586601E+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 -35.6871 2 -35.6871 3 -35.3266 4 -35.3266 5 -35.2569 6 -35.2569 7 -35.2569 8 -35.2569 9 -39.3427 10 -40.3005 11 -39.2448 12 -39.2448 13 -39.1710 14 -39.1710 15 -39.1710 16 -39.1710 17 -95.1304 18 -95.1304 19 -95.1304 20 -95.1304 21 -95.0214 22 -95.0214 23 -95.0214 24 -95.0214 25 -94.1018 26 -94.1018 27 -94.1742 28 -94.1742 29 -93.4017 30 -93.4017 31 -93.4017 32 -93.4017 33 -74.5820 34 -74.5820 35 -74.5820 36 -74.5820 37 -74.5659 38 -74.5659 39 -74.5659 40 -74.5659 41 -74.6583 42 -74.6583 43 -74.6583 44 -74.6583 45 -74.7999 46 -74.7999 47 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----------------------------------------------------------------------------------------------- 0.952E-10 0.483E-11 0.179E-09 -.174E-12 -.140E-12 0.227E-12 -.231E-13 -.222E-14 0.533E-14 0.103E-10 -.943E-11 -.122E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39322 -0.00000 3.95722 -0.015748 0.000000 -0.003870 5.70381 -0.00000 5.57760 0.015748 -0.000000 0.003870 3.00380 -0.00000 9.03714 -0.006713 -0.000000 0.016214 16.09323 -0.00000 0.49769 0.006713 0.000000 -0.016214 23.04740 4.96751 8.03641 0.002919 0.001059 0.006185 16.02684 4.96751 1.37538 -0.002919 0.001059 -0.006185 6.03824 3.16327 1.43690 -0.002919 -0.001059 -0.006185 13.05879 3.16327 8.09793 0.002919 -0.001059 0.006185 9.54852 -0.00000 4.76741 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.55421 4.06539 4.79817 -0.000000 -0.000000 -0.000000 14.54282 4.06539 4.73666 -0.000000 -0.000000 -0.000000 19.77257 3.98801 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-0.008179 -0.011834 12.83845 4.92737 2.68331 0.003553 -0.008179 0.011834 13.12304 -0.00000 7.78186 -0.005400 0.000000 -0.013977 5.97400 -0.00000 1.75297 0.005400 -0.000000 0.013977 12.20901 -0.00000 9.09696 0.001882 -0.000000 0.019351 6.88803 -0.00000 0.43787 -0.001882 0.000000 -0.019351 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0105866011 eV energy without entropy= -677.0105866011 energy(sigma->0) = -677.01058660 d Force = 0.2077736E-03[-0.527E-04, 0.468E-03] d Energy = 0.3106893E-03-0.103E-03 d Force =-0.7992758E+00[-0.800E+00,-0.798E+00] d Ewald =-0.1474434E+01 0.675E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9941513E-03 (-0.3636804E-01) number of electron 560.0000031 magnetization augmentation part 35.1101257 magnetization free energy = -0.677011626567E+03 energy without entropy= -0.677011626567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6522977E-03 (-0.8919967E-03) number of electron 560.0000031 magnetization augmentation part 35.1160225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 0.9160 free energy = -0.677012278865E+03 energy without entropy= -0.677012278865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7730522E-04 (-0.1761886E-04) number of electron 560.0000031 magnetization augmentation part 35.1160225 magnetization free energy = -0.677012201560E+03 energy without entropy= -0.677012201560E+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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0.661E+02 -.433E-06 -.192E+02 -.705E+01 -.158E-10 0.276E+01 0.435E-03 -.119E-06 0.644E-03 0.590E+02 -.339E-05 -.164E+02 -.661E+02 0.433E-06 0.192E+02 0.705E+01 0.158E-10 -.276E+01 -.435E-03 0.119E-06 -.644E-03 0.102E+02 0.425E-05 -.797E+02 -.103E+02 -.322E-06 0.878E+02 0.519E-01 0.453E-10 -.812E+01 0.896E-03 0.166E-06 -.229E-03 -.102E+02 -.425E-05 0.797E+02 0.103E+02 0.322E-06 -.878E+02 -.519E-01 -.453E-10 0.812E+01 -.896E-03 -.166E-06 0.229E-03 ----------------------------------------------------------------------------------------------- 0.975E-10 0.875E-10 0.153E-09 -.151E-12 -.183E-12 -.540E-12 0.124E-13 0.977E-14 -.107E-13 0.462E-11 -.368E-10 -.112E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39319 -0.00000 3.95697 -0.015862 0.000000 -0.004869 5.70502 -0.00000 5.57820 0.015862 -0.000000 0.004869 3.00419 -0.00000 9.03713 -0.006720 -0.000000 0.017588 16.09402 -0.00000 0.49804 0.006720 0.000000 -0.017588 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3.19153 -0.022689 -0.013367 -0.021831 8.19847 3.06553 3.25232 -0.022689 0.013367 -0.021831 10.89975 3.06553 6.28284 0.022689 0.013367 0.021831 20.99664 6.66395 4.36051 0.013502 0.012113 -0.022553 18.07930 6.66395 5.05308 -0.013502 0.012113 0.022553 8.09044 1.46585 5.11387 -0.013502 -0.012113 0.022553 11.00778 1.46585 4.42130 0.013502 -0.012113 -0.022553 20.54640 1.34852 9.39728 0.018334 0.016304 0.009618 18.52955 1.34852 0.01630 -0.018334 0.016304 -0.009618 8.54068 6.78128 0.07709 -0.018334 -0.016304 -0.009618 10.55753 6.78128 9.45807 0.018334 -0.016304 0.009618 21.49149 3.08372 1.44490 0.018706 0.003000 -0.024881 17.58445 3.08372 7.96869 -0.018706 0.003000 0.024881 7.59559 5.04608 8.02948 -0.018706 -0.003000 0.024881 11.50263 5.04608 1.50569 0.018706 -0.003000 -0.024881 22.93850 5.39372 4.96808 0.028563 0.003227 0.023357 16.13744 5.39372 4.44551 -0.028563 0.003227 -0.023357 6.14858 2.73608 4.50630 -0.028563 -0.003227 -0.023357 12.94964 2.73608 5.02887 0.028563 -0.003227 0.023357 3.43696 2.69215 0.11668 -0.070134 -0.018578 0.006348 15.66126 2.69215 9.41848 0.070134 -0.018578 -0.006348 25.65012 5.43765 9.35769 0.070134 0.018578 -0.006348 13.42582 5.43765 0.05589 -0.070134 0.018578 0.006348 1.07050 -0.00000 3.06183 0.038927 -0.000000 0.089580 18.02772 -0.00000 6.47334 -0.038927 0.000000 -0.089580 9.95619 -0.00000 6.77645 0.011787 0.000000 -0.012646 9.14203 -0.00000 2.75872 -0.011787 -0.000000 0.012646 3.72107 2.78541 6.23386 0.005639 -0.001723 0.003401 15.37714 2.78541 3.30131 -0.005639 -0.001723 -0.003401 25.36600 5.34439 3.24052 -0.005639 0.001723 -0.003401 13.70994 5.34439 6.17307 0.005639 0.001723 0.003401 20.47533 5.85067 1.62224 0.042011 -0.017353 -0.032139 18.60062 5.85067 7.79135 -0.042011 -0.017353 0.032139 8.61175 2.27913 7.85214 -0.042011 0.017353 0.032139 10.48646 2.27913 1.68303 0.042011 0.017353 -0.032139 19.74513 2.12660 6.37819 -0.022024 -0.003718 -0.001516 19.33081 2.12660 3.03540 0.022024 -0.003718 0.001516 9.34195 6.00321 3.09619 0.022024 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10.02926 6.71327 3.01578 -0.000727 -0.007824 0.001413 9.06896 6.71327 6.51939 0.000727 -0.007824 -0.001413 3.83111 2.04593 3.14944 0.003642 0.011163 0.007563 15.26711 2.04593 6.38572 -0.003642 0.011163 -0.007563 25.25597 6.08387 6.32493 -0.003642 -0.011163 -0.007563 13.81997 6.08387 3.08865 0.003642 -0.011163 0.007563 22.82781 3.20270 2.62377 -0.000232 0.008903 0.009406 16.24813 3.20270 6.78981 0.000232 0.008903 -0.009406 6.25927 4.92710 6.85060 0.000232 -0.008903 -0.009406 12.83895 4.92710 2.68456 -0.000232 -0.008903 0.009406 13.12309 -0.00000 7.78146 0.004899 0.000000 -0.018430 5.97512 -0.00000 1.75370 -0.004899 -0.000000 0.018430 12.20989 -0.00000 9.09674 0.000383 -0.000000 0.013802 6.88833 -0.00000 0.43843 -0.000383 0.000000 -0.013802 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0122015599 eV energy without entropy= -677.0122015599 energy(sigma->0) = -677.01220156 d Force = 0.1574258E-02[ 0.127E-02, 0.188E-02] d Energy = 0.1614959E-02-0.407E-04 d Force = 0.6291527E-01[ 0.627E-01, 0.631E-01] d Ewald = 0.1774637E+01-0.171E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001615 1 .order -0.001634 -0.001916 -0.001352 (g-gl).g = 0.141E-01 g.g = 0.116E-01 gl.gl = 0.100E-01 g(Force) = 0.106E-01 g(Stress)= 0.103E-02 ortho =-0.328E-03 gamma = 1.40202 trial = 0.17218 opt step = 0.58536 (harmonic = 0.58536) maximal distance =0.01178683 next E = -677.013843 (d E = -0.00326) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1569053E-02 (-0.2054584E+00) number of electron 560.0000035 magnetization augmentation part 35.1087086 magnetization free energy = -0.677010709813E+03 energy without entropy= -0.677010709813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3184158E-02 (-0.4753002E-02) number of electron 560.0000035 magnetization augmentation part 35.1227990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.677013893971E+03 energy without entropy= -0.677013893971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4143380E-03 (-0.1198447E-03) number of electron 560.0000035 magnetization augmentation part 35.1261270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 1.0797 1.7434 free energy = -0.677013479633E+03 energy without entropy= -0.677013479633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8183297E-04 (-0.7101453E-04) number of electron 560.0000035 magnetization augmentation part 35.1261270 magnetization free energy = -0.677013397800E+03 energy without entropy= -0.677013397800E+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 -35.6826 2 -35.6826 3 -35.3207 4 -35.3207 5 -35.2538 6 -35.2538 7 -35.2538 8 -35.2538 9 -39.3475 10 -40.2800 11 -39.2344 12 -39.2345 13 -39.1572 14 -39.1572 15 -39.1572 16 -39.1572 17 -95.1242 18 -95.1242 19 -95.1242 20 -95.1242 21 -95.0172 22 -95.0172 23 -95.0172 24 -95.0172 25 -94.0990 26 -94.0990 27 -94.1720 28 -94.1720 29 -93.3982 30 -93.3982 31 -93.3982 32 -93.3982 33 -74.5711 34 -74.5711 35 -74.5711 36 -74.5711 37 -74.5522 38 -74.5522 39 -74.5522 40 -74.5522 41 -74.6570 42 -74.6570 43 -74.6570 44 -74.6570 45 -74.8008 46 -74.8008 47 -74.8008 48 -74.8008 49 -74.7570 50 -74.7570 51 -74.7570 52 -74.7570 53 -74.6380 54 -74.6380 55 -74.6380 56 -74.6380 57 -74.7056 58 -74.7055 59 -74.7056 60 -74.7055 61 -74.3381 62 -74.3381 63 -74.3381 64 -74.3381 65 -75.6265 66 -75.6265 67 -75.0915 68 -75.0915 69 -75.3758 70 -75.3758 71 -75.3758 72 -75.3758 73 -74.9543 74 -74.9543 75 -74.9543 76 -74.9543 77 -75.0513 78 -75.0512 79 -75.0513 80 -75.0512 81 -75.2220 82 -75.2220 83 -75.2220 84 -75.2220 85 -75.1611 86 -75.1611 87 -39.0620 88 -39.0620 89 -38.8859 90 -38.8859 91 -38.0989 92 -38.0989 93 -39.1607 94 -39.1607 95 -38.4179 96 -38.4177 97 -38.4179 98 -38.4177 99 -39.0291 100 -39.0291 101 -39.0291 102 -39.0291 103 -38.3130 104 -38.3131 105 -38.3130 106 -38.3131 107 -38.6362 108 -38.6361 109 -38.6362 110 -38.6361 111 -38.8491 112 -38.8489 113 -38.8491 114 -38.8489 115 -38.4382 116 -38.4383 117 -38.4382 118 -38.4383 119 -38.7666 120 -38.7666 121 -38.7666 122 -38.7666 123 -38.4046 124 -38.4044 125 -38.4046 126 -38.4044 127 -38.6907 128 -38.6907 129 -38.7804 130 -38.7804 E-fermi : -0.3997 XC(G=0): -8.4044 alpha+bet : -7.5195 Fermi energy: -0.3997117767 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3981 2.00000 2 -28.3981 2.00000 3 -28.0535 2.00000 4 -28.0534 2.00000 5 -27.9784 2.00000 6 -27.9783 2.00000 7 -27.9728 2.00000 8 -27.9728 2.00000 9 -23.5280 2.00000 10 -23.5208 2.00000 11 -23.4688 2.00000 12 -23.4670 2.00000 13 -23.3886 2.00000 14 -23.3790 2.00000 15 -23.3378 2.00000 16 -23.3305 2.00000 17 -20.3414 2.00000 18 -20.3259 2.00000 19 -20.0650 2.00000 20 -20.0485 2.00000 21 -20.0474 2.00000 22 -20.0449 2.00000 23 -19.9714 2.00000 24 -19.9687 2.00000 25 -19.8718 2.00000 26 -19.8679 2.00000 27 -19.8299 2.00000 28 -19.8243 2.00000 29 -19.7491 2.00000 30 -19.7346 2.00000 31 -19.7342 2.00000 32 -19.7300 2.00000 33 -19.6951 2.00000 34 -19.6818 2.00000 35 -19.6244 2.00000 36 -19.6086 2.00000 37 -19.4958 2.00000 38 -19.4843 2.00000 39 -19.3575 2.00000 40 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----------------------------------------------------------------------------------------------- 0.419E-10 -.120E-09 -.277E-09 0.554E-12 -.939E-13 -.156E-12 -.577E-13 -.162E-13 0.355E-14 0.923E-11 0.268E-10 0.539E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39312 -0.00000 3.95635 -0.013089 0.000000 -0.004501 5.70794 -0.00000 5.57962 0.013089 -0.000000 0.004501 3.00512 -0.00000 9.03710 -0.003134 -0.000000 0.018447 16.09593 -0.00000 0.49888 0.003134 0.000000 -0.018447 23.05125 4.96587 8.03836 0.002512 0.001872 0.004109 16.02877 4.96587 1.37952 -0.002512 0.001872 -0.004109 6.03929 3.16158 1.43857 -0.002512 -0.001872 -0.004109 13.06177 3.16158 8.09741 0.002512 -0.001872 0.004109 9.55053 -0.00000 4.76799 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.55579 4.06373 4.79751 -0.000000 -0.000000 -0.000000 14.54527 4.06373 4.73846 -0.000000 -0.000000 -0.000000 19.77506 3.98589 2.28971 0.008097 -0.021196 -0.011701 19.30496 3.98589 7.12816 -0.008097 -0.021196 0.011701 9.31548 4.14156 7.18721 -0.008097 0.021196 0.011701 9.78558 4.14156 2.34877 0.008097 0.021196 -0.011701 21.45226 5.31882 4.87631 -0.042554 -0.007683 -0.041565 17.62775 5.31882 4.54157 0.042554 -0.007683 0.041565 7.63828 2.80863 4.60062 0.042554 0.007683 0.041565 11.46278 2.80863 4.93536 -0.042554 0.007683 -0.041565 17.13576 2.72326 9.35082 0.093454 0.008594 -0.012871 21.94425 2.72326 0.06706 -0.093454 0.008594 0.012871 11.95478 5.40419 0.12611 -0.093454 -0.008594 0.012871 7.14628 5.40419 9.40987 0.093454 -0.008594 -0.012871 4.16549 -0.00000 2.65484 -0.018507 -0.000000 0.013151 14.93557 -0.00000 6.88114 0.018507 0.000000 -0.013151 2.18810 -0.00000 5.95692 0.010650 -0.000000 0.015249 16.91296 -0.00000 3.57906 -0.010650 0.000000 -0.015249 23.50094 6.34713 1.15576 0.008479 0.007388 0.004544 15.57907 6.34713 8.26212 -0.008479 0.007388 -0.004544 5.58959 1.78032 8.32117 -0.008479 -0.007388 -0.004544 13.51146 1.78032 1.21481 0.008479 -0.007388 0.004544 20.53376 3.71487 8.75542 0.018426 -0.015023 0.001733 18.54625 3.71487 0.66246 -0.018426 -0.015023 -0.001733 8.55677 4.41258 0.72151 -0.018426 0.015023 -0.001733 10.54429 4.41258 8.81447 0.018426 0.015023 0.001733 21.04472 4.26362 3.93724 -0.017122 -0.057691 -0.039379 18.03530 4.26362 5.48064 0.017122 -0.057691 0.039379 8.04582 3.86383 5.53969 0.017122 0.057691 0.039379 11.05524 3.86383 3.99629 -0.017122 0.057691 -0.039379 20.89186 5.06073 6.22457 0.013360 0.000675 0.052428 18.18815 5.06073 3.19331 -0.013360 0.000675 -0.052428 8.19867 3.06672 3.25236 -0.013360 -0.000675 -0.052428 10.90238 3.06672 6.28362 0.013360 -0.000675 0.052428 20.99841 6.66018 4.36279 0.000262 0.078587 -0.018354 18.08160 6.66018 5.05509 -0.000262 0.078587 0.018354 8.09212 1.46728 5.11414 -0.000262 -0.078587 0.018354 11.00893 1.46728 4.42184 0.000262 -0.078587 -0.018354 20.54847 1.34756 9.39915 0.060253 0.052844 0.020185 18.53154 1.34756 0.01873 -0.060253 0.052844 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-0.010746 -0.005365 12.84014 4.92645 2.68756 -0.007654 -0.010746 0.005365 13.12323 -0.00000 7.78053 0.029775 0.000000 -0.029596 5.97783 -0.00000 1.75545 -0.029775 -0.000000 0.029596 12.21201 -0.00000 9.09620 -0.003400 -0.000000 0.002951 6.88905 -0.00000 0.43978 0.003400 0.000000 -0.002951 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0133977999 eV energy without entropy= -677.0133977999 energy(sigma->0) = -677.01339780 d Force = 0.9651241E-03[-0.111E-02, 0.304E-02] d Energy = 0.1196240E-02-0.231E-03 d Force = 0.1497056E+00[ 0.149E+00, 0.151E+00] d Ewald = 0.4260493E+01-0.411E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.2571301E-03 (-0.1586966E-01) number of electron 560.0000035 magnetization augmentation part 35.1262823 magnetization free energy = -0.677013222503E+03 energy without entropy= -0.677013222503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2728344E-03 (-0.3743861E-03) number of electron 560.0000035 magnetization augmentation part 35.1219550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 0.8865 free energy = -0.677013495337E+03 energy without entropy= -0.677013495337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3664384E-04 (-0.7622919E-05) number of electron 560.0000035 magnetization augmentation part 35.1219550 magnetization free energy = -0.677013458693E+03 energy without entropy= -0.677013458693E+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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-75.1639 86 -75.1639 87 -39.0640 88 -39.0640 89 -38.8782 90 -38.8782 91 -38.1005 92 -38.1005 93 -39.1640 94 -39.1640 95 -38.4175 96 -38.4174 97 -38.4175 98 -38.4174 99 -39.0306 100 -39.0307 101 -39.0306 102 -39.0307 103 -38.3091 104 -38.3092 105 -38.3091 106 -38.3092 107 -38.6406 108 -38.6405 109 -38.6406 110 -38.6405 111 -38.8501 112 -38.8498 113 -38.8501 114 -38.8498 115 -38.4358 116 -38.4359 117 -38.4358 118 -38.4359 119 -38.7656 120 -38.7656 121 -38.7656 122 -38.7656 123 -38.4060 124 -38.4058 125 -38.4060 126 -38.4058 127 -38.6908 128 -38.6908 129 -38.7830 130 -38.7830 E-fermi : -0.4024 XC(G=0): -8.4039 alpha+bet : -7.5185 Fermi energy: -0.4023900366 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4003 2.00000 2 -28.4003 2.00000 3 -28.0555 2.00000 4 -28.0554 2.00000 5 -27.9805 2.00000 6 -27.9804 2.00000 7 -27.9749 2.00000 8 -27.9749 2.00000 9 -23.5272 2.00000 10 -23.5199 2.00000 11 -23.4679 2.00000 12 -23.4662 2.00000 13 -23.3895 2.00000 14 -23.3799 2.00000 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0134586934 eV energy without entropy= -677.0134586934 energy(sigma->0) = -677.01345869 d Force = 0.8947989E-04[-0.130E-03, 0.309E-03] d Energy = 0.6089350E-04 0.286E-04 d Force =-0.4117017E-01[-0.413E-01,-0.411E-01] d Ewald =-0.1182765E+01 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1233904E-02 (-0.1937385E-01) number of electron 560.0000038 magnetization augmentation part 35.1180169 magnetization free energy = -0.677014729241E+03 energy without entropy= -0.677014729241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3557140E-03 (-0.5253176E-03) number of electron 560.0000038 magnetization augmentation part 35.1221464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 1.0232 free energy = -0.677015084955E+03 energy without entropy= -0.677015084955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5317934E-04 (-0.1556305E-04) number of electron 560.0000038 magnetization augmentation part 35.1221464 magnetization free energy = -0.677015031776E+03 energy without entropy= -0.677015031776E+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 -35.6810 2 -35.6810 3 -35.3185 4 -35.3185 5 -35.2522 6 -35.2522 7 -35.2522 8 -35.2522 9 -39.3476 10 -40.2839 11 -39.2337 12 -39.2337 13 -39.1574 14 -39.1574 15 -39.1574 16 -39.1574 17 -95.1252 18 -95.1252 19 -95.1252 20 -95.1252 21 -95.0141 22 -95.0141 23 -95.0141 24 -95.0141 25 -94.0975 26 -94.0975 27 -94.1715 28 -94.1715 29 -93.3975 30 -93.3975 31 -93.3975 32 -93.3975 33 -74.5730 34 -74.5730 35 -74.5730 36 -74.5730 37 -74.5566 38 -74.5566 39 -74.5566 40 -74.5566 41 -74.6583 42 -74.6583 43 -74.6583 44 -74.6583 45 -74.8010 46 -74.8009 47 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-0.008269 -0.006088 12.83919 4.92644 2.68745 -0.004429 -0.008269 0.006088 13.12253 -0.00000 7.78025 0.002854 0.000000 -0.020958 5.97710 -0.00000 1.75567 -0.002854 -0.000000 0.020958 12.21102 -0.00000 9.09631 -0.004394 -0.000000 0.001090 6.88861 -0.00000 0.43960 0.004394 0.000000 -0.001090 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0150317757 eV energy without entropy= -677.0150317757 energy(sigma->0) = -677.01503178 d Force = 0.1586447E-02[ 0.127E-02, 0.190E-02] d Energy = 0.1573082E-02 0.134E-04 d Force = 0.1249744E+00[ 0.123E+00, 0.127E+00] d Ewald = 0.1174457E+01-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001573 1 .order -0.001598 -0.001906 -0.001289 (g-gl).g = 0.516E-02 g.g = 0.795E-02 gl.gl = 0.116E-01 g(Force) = 0.769E-02 g(Stress)= 0.259E-03 ortho = 0.614E-03 gamma = 0.44503 trial = 0.23188 opt step = 0.71701 (harmonic = 0.71701) maximal distance =0.00732807 next E = -677.016405 (d E = -0.00295) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9049223E-04 (-0.8271225E-01) number of electron 560.0000043 magnetization augmentation part 35.1169677 magnetization free energy = -0.677014994463E+03 energy without entropy= -0.677014994463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1351265E-02 (-0.2115264E-02) number of electron 560.0000043 magnetization augmentation part 35.1253254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 1.0667 free energy = -0.677016345728E+03 energy without entropy= -0.677016345728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2059312E-03 (-0.7454672E-04) number of electron 560.0000043 magnetization augmentation part 35.1278529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 1.0459 1.9084 free energy = -0.677016139797E+03 energy without entropy= -0.677016139797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1670811E-04 (-0.3414122E-04) number of electron 560.0000043 magnetization augmentation part 35.1278529 magnetization free energy = -0.677016123089E+03 energy without entropy= -0.677016123089E+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 -35.6773 2 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7.8535 0.00000 318 7.9002 0.00000 319 7.9083 0.00000 320 7.9314 0.00000 321 7.9359 0.00000 322 7.9800 0.00000 323 8.0296 0.00000 324 8.0455 0.00000 325 8.0925 0.00000 326 8.0947 0.00000 327 8.1236 0.00000 328 8.1435 0.00000 329 8.1962 0.00000 330 8.2805 0.00000 331 8.2810 0.00000 332 8.3001 0.00000 333 8.3405 0.00000 334 8.3930 0.00000 335 8.4073 0.00000 336 8.4251 0.00000 337 8.4565 0.00000 338 8.4917 0.00000 339 8.5150 0.00000 340 8.5244 0.00000 341 8.5423 0.00000 342 8.5634 0.00000 343 8.5973 0.00000 344 8.6111 0.00000 345 8.6353 0.00000 346 8.6927 0.00000 347 8.6988 0.00000 348 8.7510 0.00000 349 8.7630 0.00000 350 8.7957 0.00000 351 8.8754 0.00000 352 8.9171 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3931 2.00000 2 -28.3931 2.00000 3 -28.0458 2.00000 4 -28.0458 2.00000 5 -27.9718 2.00000 6 -27.9718 2.00000 7 -27.9663 2.00000 8 -27.9662 2.00000 9 -23.5128 2.00000 10 -23.5071 2.00000 11 -23.4544 2.00000 12 -23.4511 2.00000 13 -23.4078 2.00000 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10.03173 6.71104 3.02066 -0.010903 0.005477 0.011357 9.06656 6.71104 6.51559 0.010903 0.005477 -0.011357 3.83208 2.04436 3.15192 0.004863 -0.036715 -0.002786 15.26621 2.04436 6.38433 -0.004863 -0.036715 0.002786 25.25400 6.08236 6.32576 -0.004863 0.036715 0.002786 13.81987 6.08236 3.09335 0.004863 0.036715 -0.002786 22.82568 3.20068 2.63039 -0.000509 0.003829 0.005231 16.24819 3.20068 6.78872 0.000509 0.003829 -0.005231 6.26040 4.92604 6.84729 0.000509 -0.003829 -0.005231 12.83789 4.92604 2.68896 -0.000509 -0.003829 0.005231 13.12115 -0.00000 7.77912 -0.038719 0.000000 -0.008340 5.97714 -0.00000 1.75713 0.038719 -0.000000 0.008340 12.21018 -0.00000 9.09623 -0.008090 0.000000 -0.008410 6.88811 -0.00000 0.44002 0.008090 -0.000000 0.008410 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0161230885 eV energy without entropy= -677.0161230885 energy(sigma->0) = -677.01612309 d Force = 0.1062024E-02[-0.541E-03, 0.266E-02] d Energy = 0.1091313E-02-0.293E-04 d Force = 0.2496206E+00[ 0.242E+00, 0.258E+00] d Ewald = 0.2445947E+01-0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2884760E-04 (-0.3019069E-02) number of electron 560.0000043 magnetization augmentation part 35.1272138 magnetization free energy = -0.677016110949E+03 energy without entropy= -0.677016110949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4695561E-04 (-0.7537265E-04) number of electron 560.0000043 magnetization augmentation part 35.1272138 magnetization free energy = -0.677016157905E+03 energy without entropy= -0.677016157905E+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 -35.6785 2 -35.6785 3 -35.3133 4 -35.3133 5 -35.2474 6 -35.2474 7 -35.2474 8 -35.2474 9 -39.3494 10 -40.2910 11 -39.2246 12 -39.2246 13 -39.1558 14 -39.1558 15 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15.26648 2.04446 6.38445 -0.004965 -0.032280 0.001620 25.25447 6.08244 6.32575 -0.004965 0.032280 0.001620 13.82005 6.08244 3.09305 0.004965 0.032280 -0.001620 22.82612 3.20078 2.62998 -0.000342 0.004443 0.005697 16.24840 3.20078 6.78882 0.000342 0.004443 -0.005697 6.26041 4.92612 6.84751 0.000342 -0.004443 -0.005697 12.83813 4.92612 2.68867 -0.000342 -0.004443 0.005697 13.12141 -0.00000 7.77934 -0.031704 0.000000 -0.010729 5.97713 -0.00000 1.75685 0.031704 -0.000000 0.010729 12.21034 -0.00000 9.09625 -0.007644 0.000000 -0.007242 6.88821 -0.00000 0.43994 0.007644 -0.000000 0.007242 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0161579047 eV energy without entropy= -677.0161579047 energy(sigma->0) = -677.01615790 d Force = 0.2198372E-04[-0.594E-04, 0.103E-03] d Energy = 0.3481612E-04-0.128E-04 d Force =-0.4640735E-01[-0.467E-01,-0.461E-01] d Ewald =-0.4662110E+00 0.420E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9517833E-03 (-0.2630584E-01) number of electron 560.0000047 magnetization augmentation part 35.1224573 magnetization free energy = -0.677017062732E+03 energy without entropy= -0.677017062732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5724246E-03 (-0.7328895E-03) number of electron 560.0000047 magnetization augmentation part 35.1232585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 1.0035 free energy = -0.677017635157E+03 energy without entropy= -0.677017635157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.6641028E-04 (-0.1810128E-04) number of electron 560.0000047 magnetization augmentation part 35.1232585 magnetization free energy = -0.677017568747E+03 energy without entropy= -0.677017568747E+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 -35.6762 2 -35.6762 3 -35.3117 4 -35.3117 5 -35.2466 6 -35.2466 7 -35.2466 8 -35.2466 9 -39.3449 10 -40.2906 11 -39.2256 12 -39.2257 13 -39.1533 14 -39.1533 15 -39.1533 16 -39.1533 17 -95.1287 18 -95.1287 19 -95.1287 20 -95.1287 21 -95.0103 22 -95.0103 23 -95.0103 24 -95.0103 25 -94.0966 26 -94.0966 27 -94.1720 28 -94.1720 29 -93.3956 30 -93.3956 31 -93.3956 32 -93.3956 33 -74.5748 34 -74.5748 35 -74.5748 36 -74.5748 37 -74.5621 38 -74.5621 39 -74.5621 40 -74.5621 41 -74.6570 42 -74.6570 43 -74.6570 44 -74.6570 45 -74.8016 46 -74.8016 47 -74.8016 48 -74.8016 49 -74.7595 50 -74.7596 51 -74.7595 52 -74.7596 53 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alpha+bet : -7.5218 Fermi energy: -0.3971910534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3922 2.00000 2 -28.3922 2.00000 3 -28.0450 2.00000 4 -28.0449 2.00000 5 -27.9715 2.00000 6 -27.9715 2.00000 7 -27.9660 2.00000 8 -27.9659 2.00000 9 -23.5088 2.00000 10 -23.5014 2.00000 11 -23.4490 2.00000 12 -23.4472 2.00000 13 -23.4085 2.00000 14 -23.3990 2.00000 15 -23.3576 2.00000 16 -23.3503 2.00000 17 -20.3500 2.00000 18 -20.3348 2.00000 19 -20.0622 2.00000 20 -20.0431 2.00000 21 -20.0409 2.00000 22 -20.0409 2.00000 23 -19.9613 2.00000 24 -19.9585 2.00000 25 -19.8714 2.00000 26 -19.8673 2.00000 27 -19.8270 2.00000 28 -19.8210 2.00000 29 -19.7462 2.00000 30 -19.7330 2.00000 31 -19.7315 2.00000 32 -19.7257 2.00000 33 -19.6948 2.00000 34 -19.6781 2.00000 35 -19.6225 2.00000 36 -19.6069 2.00000 37 -19.4929 2.00000 38 -19.4801 2.00000 39 -19.3539 2.00000 40 -19.3329 2.00000 41 -19.3299 2.00000 42 -19.2943 2.00000 43 -19.2892 2.00000 44 -19.2860 2.00000 45 -19.2751 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-.822E-14 0.107E-13 -.180E-11 -.258E-10 -.138E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38815 -0.00000 3.95561 -0.008717 0.000000 -0.003967 5.70850 -0.00000 5.58137 0.008717 -0.000000 0.003967 3.00417 -0.00000 9.03947 0.000639 -0.000000 0.020691 16.09249 -0.00000 0.49752 -0.000639 0.000000 -0.020691 23.04587 4.96591 8.03955 0.005231 -0.000534 0.004928 16.02457 4.96591 1.38044 -0.005231 -0.000534 -0.004928 6.03768 3.16122 1.43894 -0.005231 0.000534 -0.004928 13.05897 3.16122 8.09804 0.005231 0.000534 0.004928 9.54833 -0.00000 4.76849 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.55488 4.06356 4.79774 0.000000 0.000000 -0.000000 14.54177 4.06356 4.73924 0.000000 0.000000 -0.000000 19.77056 3.98438 2.28960 0.001594 -0.012495 -0.009855 19.29988 3.98438 7.13040 -0.001594 -0.012495 0.009855 9.31299 4.14275 7.18889 -0.001594 0.012495 0.009855 9.78367 4.14275 2.34809 0.001594 0.012495 -0.009855 21.44564 5.31801 4.87663 -0.005898 -0.002326 -0.004160 17.62480 5.31801 4.54336 0.005898 -0.002326 0.004160 7.63791 2.80912 4.60186 0.005898 0.002326 0.004160 11.45875 2.80912 4.93513 -0.005898 0.002326 -0.004160 17.13387 2.72387 9.35146 -0.001272 0.000329 0.008328 21.93658 2.72387 0.06853 0.001272 0.000329 -0.008328 11.94968 5.40325 0.12703 0.001272 -0.000329 -0.008328 7.14697 5.40325 9.40996 -0.001272 -0.000329 0.008328 4.16461 -0.00000 2.65630 -0.008175 -0.000000 0.011381 14.93205 -0.00000 6.88069 0.008175 0.000000 -0.011381 2.19117 -0.00000 5.96323 0.006391 -0.000000 0.013772 16.90549 -0.00000 3.57376 -0.006391 0.000000 -0.013772 23.49522 6.34638 1.15672 0.005356 0.007640 0.001288 15.57522 6.34638 8.26327 -0.005356 0.007640 -0.001288 5.58833 1.78075 8.32177 -0.005356 -0.007640 -0.001288 13.50833 1.78075 1.21521 0.005356 -0.007640 0.001288 20.52853 3.71387 8.75597 -0.018045 0.017523 -0.021242 18.54191 3.71387 0.66402 0.018045 0.017523 0.021242 8.55501 4.41325 0.72252 0.018045 -0.017523 0.021242 10.54164 4.41325 8.81446 -0.018045 -0.017523 -0.021242 21.03741 4.26192 3.93691 0.001745 0.001672 0.014613 18.03303 4.26192 5.48308 -0.001745 0.001672 -0.014613 8.04614 3.86521 5.54158 -0.001745 -0.001672 -0.014613 11.05051 3.86521 3.99541 0.001745 -0.001672 0.014613 20.88841 5.05897 6.22777 0.009343 0.012390 -0.028043 18.18204 5.05897 3.19222 -0.009343 0.012390 0.028043 8.19514 3.06816 3.25071 -0.009343 -0.012390 0.028043 10.90151 3.06816 6.28627 0.009343 -0.012390 -0.028043 20.99319 6.66153 4.36288 0.008105 -0.003791 0.007594 18.07725 6.66153 5.05711 -0.008105 -0.003791 -0.007594 8.09036 1.46559 5.11561 -0.008105 0.003791 -0.007594 11.00630 1.46559 4.42137 0.008105 0.003791 0.007594 20.54513 1.34853 9.40169 -0.014699 -0.029059 0.006513 18.52531 1.34853 0.01831 0.014699 -0.029059 -0.006513 8.53842 6.77859 0.07680 0.014699 0.029059 -0.006513 10.55823 6.77859 9.46018 -0.014699 0.029059 0.006513 21.48672 3.08583 1.44831 0.001332 0.006106 0.029997 17.58372 3.08583 7.97168 -0.001332 0.006106 -0.029997 7.59683 5.04130 8.03018 -0.001332 -0.006106 -0.029997 11.49983 5.04130 1.50680 0.001332 -0.006106 0.029997 22.93539 5.39133 4.97246 -0.032494 -0.000954 -0.002268 16.13505 5.39133 4.44753 0.032494 -0.000954 0.002268 6.14816 2.73579 4.50602 0.032494 0.000954 0.002268 12.94850 2.73579 5.03096 -0.032494 0.000954 -0.002268 3.43353 2.69208 0.11793 0.018839 -0.011044 0.000440 15.66312 2.69208 9.41905 -0.018839 -0.011044 -0.000440 25.65002 5.43505 9.36056 -0.018839 0.011044 -0.000440 13.42043 5.43505 0.05943 0.018839 0.011044 0.000440 1.07557 -0.00000 3.07595 -0.035183 -0.000000 0.003513 18.02108 -0.00000 6.46103 0.035183 0.000000 -0.003513 9.95475 -0.00000 6.77647 0.002500 -0.000000 0.005175 9.14190 -0.00000 2.76051 -0.002500 0.000000 -0.005175 3.72328 2.78483 6.23420 0.000005 -0.001182 0.004247 15.37338 2.78483 3.30278 -0.000005 -0.001182 -0.004247 25.36027 5.34230 3.24429 -0.000005 0.001182 -0.004247 13.71017 5.34230 6.17570 0.000005 0.001182 0.004247 20.47189 5.84721 1.62372 -0.009600 -0.002325 -0.009407 18.59855 5.84721 7.79627 0.009600 -0.002325 0.009407 8.61166 2.27992 7.85477 0.009600 0.002325 0.009407 10.48500 2.27992 1.68221 -0.009600 0.002325 -0.009407 19.74308 2.12307 6.38188 -0.002259 -0.003238 -0.000983 19.32736 2.12307 3.03811 0.002259 -0.003238 0.000983 9.34047 6.00406 3.09661 0.002259 0.003238 0.000983 9.75618 6.00406 6.44037 -0.002259 0.003238 -0.000983 3.68744 3.01655 3.24817 0.000818 -0.004462 0.014923 15.40922 3.01655 6.28882 -0.000818 -0.004462 -0.014923 25.39611 5.11057 6.23032 -0.000818 0.004462 -0.014923 13.67433 5.11057 3.18967 0.000818 0.004462 0.014923 12.18643 -0.00000 8.11469 0.019739 -0.000000 0.004787 6.91023 -0.00000 1.42230 -0.019739 0.000000 -0.004787 1.94383 -0.00000 2.60500 0.027761 -0.000000 0.004586 17.15282 -0.00000 6.93198 -0.027761 0.000000 -0.004586 1.36397 -0.00000 4.02940 0.023132 -0.000000 0.039183 17.73269 -0.00000 5.50758 -0.023132 0.000000 -0.039183 10.85784 -0.00000 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10.56964 1.82631 2.55275 0.003274 -0.013049 -0.002385 20.58754 1.66429 6.19953 -0.011638 -0.007588 0.019666 18.48291 1.66429 3.22047 0.011638 -0.007588 -0.019666 8.49601 6.46284 3.27896 0.011638 0.007588 -0.019666 10.60064 6.46284 6.25802 -0.011638 0.007588 0.019666 19.05247 1.41556 6.45694 0.014113 -0.000710 -0.012026 20.01797 1.41556 2.96305 -0.014113 -0.000710 0.012026 10.03108 6.71156 3.02155 -0.014113 0.000710 0.012026 9.06558 6.71156 6.51544 0.014113 0.000710 -0.012026 3.83194 2.04387 3.15246 -0.000651 -0.010919 -0.001127 15.26472 2.04387 6.38453 0.000651 -0.010919 0.001127 25.25161 6.08326 6.32603 0.000651 0.010919 0.001127 13.81883 6.08326 3.09396 -0.000651 0.010919 -0.001127 22.82359 3.20085 2.63114 -0.006636 0.003572 0.000963 16.24685 3.20085 6.78885 0.006636 0.003572 -0.000963 6.25996 4.92628 6.84735 0.006636 -0.003572 -0.000963 12.83670 4.92628 2.68964 -0.006636 -0.003572 0.000963 13.11938 -0.00000 7.77911 -0.025700 0.000000 -0.010153 5.97728 -0.00000 1.75787 0.025700 -0.000000 0.010153 12.20898 -0.00000 9.09677 -0.006502 0.000000 -0.011952 6.88767 -0.00000 0.44021 0.006502 -0.000000 0.011952 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0175687467 eV energy without entropy= -677.0175687467 energy(sigma->0) = -677.01756875 d Force = 0.1375735E-02[ 0.873E-03, 0.188E-02] d Energy = 0.1410842E-02-0.351E-04 d Force = 0.1685911E+01[ 0.168E+01, 0.169E+01] d Ewald = 0.1698384E+01-0.125E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001411 1 .order -0.001462 -0.001982 -0.000942 (g-gl).g = 0.664E-02 g.g = 0.608E-02 gl.gl = 0.795E-02 g(Force) = 0.552E-02 g(Stress)= 0.563E-03 ortho = 0.365E-03 gamma = 0.83592 trial = 0.31037 opt step = 0.59126 (harmonic = 0.59126) maximal distance =0.00542183 next E = -677.018046 (d E = -0.00189) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7842570E-04 (-0.2099063E-01) number of electron 560.0000049 magnetization augmentation part 35.1208631 magnetization free energy = -0.677017556731E+03 energy without entropy= -0.677017556731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3957921E-03 (-0.5417530E-03) number of electron 560.0000049 magnetization augmentation part 35.1216332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 1.0519 free energy = -0.677017952523E+03 energy without entropy= -0.677017952523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.5295894E-04 (-0.1685940E-04) number of electron 560.0000049 magnetization augmentation part 35.1216332 magnetization free energy = -0.677017899564E+03 energy without entropy= -0.677017899564E+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 -35.6749 2 -35.6749 3 -35.3115 4 -35.3115 5 -35.2478 6 -35.2478 7 -35.2478 8 -35.2478 9 -39.3372 10 -40.2904 11 -39.2274 12 -39.2274 13 -39.1489 14 -39.1489 15 -39.1489 16 -39.1489 17 -95.1279 18 -95.1279 19 -95.1279 20 -95.1279 21 -95.0106 22 -95.0106 23 -95.0106 24 -95.0106 25 -94.0994 26 -94.0994 27 -94.1736 28 -94.1736 29 -93.3972 30 -93.3972 31 -93.3972 32 -93.3972 33 -74.5753 34 -74.5753 35 -74.5753 36 -74.5753 37 -74.5599 38 -74.5599 39 -74.5599 40 -74.5599 41 -74.6545 42 -74.6545 43 -74.6545 44 -74.6545 45 -74.7953 46 -74.7953 47 -74.7953 48 -74.7953 49 -74.7592 50 -74.7593 51 -74.7592 52 -74.7593 53 -74.6438 54 -74.6438 55 -74.6438 56 -74.6438 57 -74.7045 58 -74.7045 59 -74.7045 60 -74.7045 61 -74.3225 62 -74.3225 63 -74.3225 64 -74.3225 65 -75.6273 66 -75.6273 67 -75.0874 68 -75.0874 69 -75.3665 70 -75.3665 71 -75.3665 72 -75.3665 73 -74.9515 74 -74.9516 75 -74.9515 76 -74.9516 77 -75.0481 78 -75.0481 79 -75.0481 80 -75.0481 81 -75.2206 82 -75.2206 83 -75.2206 84 -75.2206 85 -75.1635 86 -75.1635 87 -39.0783 88 -39.0783 89 -38.8884 90 -38.8884 91 -38.0839 92 -38.0839 93 -39.1679 94 -39.1679 95 -38.4025 96 -38.4024 97 -38.4025 98 -38.4024 99 -39.0211 100 -39.0212 101 -39.0211 102 -39.0212 103 -38.2980 104 -38.2981 105 -38.2980 106 -38.2981 107 -38.6445 108 -38.6444 109 -38.6445 110 -38.6444 111 -38.8470 112 -38.8468 113 -38.8470 114 -38.8468 115 -38.4264 116 -38.4265 117 -38.4264 118 -38.4265 119 -38.7594 120 -38.7594 121 -38.7594 122 -38.7594 123 -38.4110 124 -38.4108 125 -38.4110 126 -38.4108 127 -38.6756 128 -38.6756 129 -38.7756 130 -38.7756 E-fermi : -0.3986 XC(G=0): -8.4060 alpha+bet : -7.5220 Fermi energy: -0.3985688331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3910 2.00000 2 -28.3909 2.00000 3 -28.0449 2.00000 4 -28.0449 2.00000 5 -27.9727 2.00000 6 -27.9727 2.00000 7 -27.9671 2.00000 8 -27.9671 2.00000 9 -23.5025 2.00000 10 -23.4952 2.00000 11 -23.4428 2.00000 12 -23.4411 2.00000 13 -23.4110 2.00000 14 -23.4016 2.00000 15 -23.3602 2.00000 16 -23.3530 2.00000 17 -20.3445 2.00000 18 -20.3292 2.00000 19 -20.0605 2.00000 20 -20.0416 2.00000 21 -20.0396 2.00000 22 -20.0396 2.00000 23 -19.9600 2.00000 24 -19.9572 2.00000 25 -19.8701 2.00000 26 -19.8661 2.00000 27 -19.8256 2.00000 28 -19.8197 2.00000 29 -19.7435 2.00000 30 -19.7293 2.00000 31 -19.7290 2.00000 32 -19.7241 2.00000 33 -19.6903 2.00000 34 -19.6759 2.00000 35 -19.6204 2.00000 36 -19.6050 2.00000 37 -19.4899 2.00000 38 -19.4775 2.00000 39 -19.3505 2.00000 40 -19.3291 2.00000 41 -19.3274 2.00000 42 -19.2906 2.00000 43 -19.2851 2.00000 44 -19.2812 2.00000 45 -19.2720 2.00000 46 -19.2711 2.00000 47 -19.2681 2.00000 48 -19.2355 2.00000 49 -19.2281 2.00000 50 -19.1984 2.00000 51 -19.1973 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-0.010151 0.018019 18.48104 1.66353 3.21939 0.003772 -0.010151 -0.018019 8.49513 6.46380 3.27771 0.003772 0.010151 -0.018019 10.59981 6.46380 6.26000 -0.003772 0.010151 0.018019 19.05032 1.41539 6.45675 0.019054 0.004939 -0.013589 20.01643 1.41539 2.96433 -0.019054 0.004939 0.013589 10.03052 6.71194 3.02264 -0.019054 -0.004939 0.013589 9.06442 6.71194 6.51506 0.019054 -0.004939 -0.013589 3.83182 2.04333 3.15311 -0.005911 0.008936 -0.000320 15.26312 2.04333 6.38460 0.005911 0.008936 0.000320 25.24902 6.08400 6.32628 0.005911 -0.008936 0.000320 13.81773 6.08400 3.09479 -0.005911 -0.008936 -0.000320 22.82130 3.20091 2.63219 -0.012669 0.002730 -0.003184 16.24546 3.20091 6.78888 0.012669 0.002730 0.003184 6.25955 4.92642 6.84720 0.012669 -0.002730 0.003184 12.83539 4.92642 2.69050 -0.012669 -0.002730 -0.003184 13.11753 -0.00000 7.77891 -0.020929 0.000000 -0.009557 5.97741 -0.00000 1.75879 0.020929 -0.000000 0.009557 12.20775 -0.00000 9.09725 -0.005561 0.000000 -0.017013 6.88719 -0.00000 0.44046 0.005561 -0.000000 0.017013 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0178995644 eV energy without entropy= -677.0178995644 energy(sigma->0) = -677.01789956 d Force = 0.3707580E-03[-0.483E-04, 0.790E-03] d Energy = 0.3308177E-03 0.399E-04 d Force = 0.1519951E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1531228E+01-0.113E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6551321E-03 (-0.3101194E-01) number of electron 560.0000053 magnetization augmentation part 35.1192692 magnetization free energy = -0.677018607655E+03 energy without entropy= -0.677018607655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5328584E-03 (-0.7711095E-03) number of electron 560.0000053 magnetization augmentation part 35.1203632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.677019140514E+03 energy without entropy= -0.677019140514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5382085E-04 (-0.3147254E-04) number of electron 560.0000053 magnetization augmentation part 35.1203632 magnetization free energy = -0.677019086693E+03 energy without entropy= -0.677019086693E+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 -35.6732 2 -35.6732 3 -35.3100 4 -35.3100 5 -35.2481 6 -35.2481 7 -35.2481 8 -35.2481 9 -39.3352 10 -40.2882 11 -39.2262 12 -39.2263 13 -39.1468 14 -39.1468 15 -39.1468 16 -39.1468 17 -95.1256 18 -95.1256 19 -95.1256 20 -95.1256 21 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2.00000 227 -2.0009 2.00000 228 -1.9953 2.00000 229 -1.9824 2.00000 230 -1.9751 2.00000 231 -1.9540 2.00000 232 -1.9149 2.00000 233 -1.9093 2.00000 234 -1.8859 2.00000 235 -1.8243 2.00000 236 -1.8008 2.00000 237 -1.7797 2.00000 238 -1.7782 2.00000 239 -1.6194 2.00000 240 -1.5729 2.00000 241 -1.5685 2.00000 242 -1.5332 2.00000 243 -1.5094 2.00000 244 -1.5087 2.00000 245 -1.4868 2.00000 246 -1.4839 2.00000 247 -1.3819 2.00000 248 -1.3557 2.00000 249 -1.3428 2.00000 250 -1.3295 2.00000 251 -1.3146 2.00000 252 -1.2717 2.00000 253 -1.2568 2.00000 254 -1.2400 2.00000 255 -1.2344 2.00000 256 -1.2084 2.00000 257 -1.1681 2.00000 258 -1.1551 2.00000 259 -1.1541 2.00000 260 -1.1232 2.00000 261 -1.1006 2.00000 262 -1.0846 2.00000 263 -1.0814 2.00000 264 -1.0779 2.00000 265 -1.0475 2.00000 266 -1.0192 2.00000 267 -1.0096 2.00000 268 -0.9868 2.00000 269 -0.9804 2.00000 270 -0.9646 2.00000 271 -0.9644 2.00000 272 -0.9506 2.00000 273 -0.9328 2.00000 274 -0.9000 2.00000 275 -0.8701 2.00000 276 -0.8442 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2.04284 6.38444 0.007454 0.008168 0.001103 25.24588 6.08457 6.32608 0.007454 -0.008168 0.001103 13.81621 6.08457 3.09546 -0.007454 -0.008168 -0.001103 22.81827 3.20096 2.63282 0.002390 -0.003404 0.004036 16.24382 3.20096 6.78871 -0.002390 -0.003404 -0.004036 6.25910 4.92644 6.84707 -0.002390 0.003404 -0.004036 12.83354 4.92644 2.69118 0.002390 0.003404 0.004036 13.11479 -0.00000 7.77834 0.002020 0.000000 -0.011319 5.97785 -0.00000 1.75991 -0.002020 -0.000000 0.011319 12.20596 -0.00000 9.09737 -0.000664 0.000000 -0.003257 6.88668 -0.00000 0.44088 0.000664 -0.000000 0.003257 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0190866930 eV energy without entropy= -677.0190866930 energy(sigma->0) = -677.01908669 d Force = 0.1190794E-02[ 0.668E-03, 0.171E-02] d Energy = 0.1187129E-02 0.367E-05 d Force = 0.1517623E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1543574E+01-0.260E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001187 1 .order -0.001192 -0.001728 -0.000656 (g-gl).g = 0.533E-02 g.g = 0.487E-02 gl.gl = 0.608E-02 g(Force) = 0.483E-02 g(Stress)= 0.413E-04 ortho =-0.174E-03 gamma = 0.87629 trial = 0.36655 opt step = 0.59059 (harmonic = 0.59059) maximal distance =0.00498061 next E = -677.019292 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1618297E-04 (-0.1142659E-01) number of electron 560.0000055 magnetization augmentation part 35.1190135 magnetization free energy = -0.677019124331E+03 energy without entropy= -0.677019124331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1555536E-03 (-0.2689580E-03) number of electron 560.0000055 magnetization augmentation part 35.1196807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 1.0307 free energy = -0.677019279884E+03 energy without entropy= -0.677019279884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2100872E-04 (-0.1386327E-04) number of electron 560.0000055 magnetization augmentation part 35.1196807 magnetization free energy = -0.677019258876E+03 energy without entropy= -0.677019258876E+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 -35.6712 2 -35.6712 3 -35.3084 4 -35.3084 5 -35.2480 6 -35.2480 7 -35.2480 8 -35.2480 9 -39.3358 10 -40.2866 11 -39.2231 12 -39.2232 13 -39.1466 14 -39.1466 15 -39.1466 16 -39.1466 17 -95.1225 18 -95.1225 19 -95.1225 20 -95.1225 21 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329 8.1898 0.00000 330 8.2794 0.00000 331 8.2917 0.00000 332 8.2994 0.00000 333 8.3473 0.00000 334 8.3967 0.00000 335 8.3988 0.00000 336 8.4123 0.00000 337 8.4442 0.00000 338 8.4942 0.00000 339 8.5146 0.00000 340 8.5299 0.00000 341 8.5378 0.00000 342 8.5590 0.00000 343 8.5982 0.00000 344 8.6125 0.00000 345 8.6263 0.00000 346 8.6882 0.00000 347 8.6903 0.00000 348 8.7357 0.00000 349 8.7544 0.00000 350 8.7961 0.00000 351 8.8754 0.00000 352 8.9126 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.3873 2.00000 2 -28.3873 2.00000 3 -28.0420 2.00000 4 -28.0420 2.00000 5 -27.9728 2.00000 6 -27.9728 2.00000 7 -27.9673 2.00000 8 -27.9673 2.00000 9 -23.5046 2.00000 10 -23.4990 2.00000 11 -23.4462 2.00000 12 -23.4430 2.00000 13 -23.4063 2.00000 14 -23.3962 2.00000 15 -23.3545 2.00000 16 -23.3479 2.00000 17 -20.3295 2.00000 18 -20.3138 2.00000 19 -20.0624 2.00000 20 -20.0457 2.00000 21 -20.0370 2.00000 22 -20.0362 2.00000 23 -19.9549 2.00000 24 -19.9549 2.00000 25 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2.04253 6.38434 0.008276 0.007314 0.001315 25.24395 6.08491 6.32595 0.008276 -0.007314 0.001315 13.81529 6.08491 3.09586 -0.008276 -0.007314 -0.001315 22.81641 3.20099 2.63321 0.012370 -0.007435 0.009312 16.24283 3.20099 6.78861 -0.012370 -0.007435 -0.009312 6.25882 4.92645 6.84699 -0.012370 0.007435 -0.009312 12.83241 4.92645 2.69159 0.012370 0.007435 0.009312 13.11311 -0.00000 7.77800 0.016367 0.000000 -0.012803 5.97813 -0.00000 1.76059 -0.016367 -0.000000 0.012803 12.20486 -0.00000 9.09745 0.002318 -0.000000 0.005336 6.88638 -0.00000 0.44114 -0.002318 0.000000 -0.005336 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0192588757 eV energy without entropy= -677.0192588757 energy(sigma->0) = -677.01925888 d Force = 0.2207729E-03[ 0.332E-04, 0.408E-03] d Energy = 0.1721828E-03 0.486E-04 d Force = 0.9268347E+00[ 0.927E+00, 0.927E+00] d Ewald = 0.9429106E+00-0.161E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5678858E-03 (-0.2148795E-01) number of electron 560.0000058 magnetization augmentation part 35.1218773 magnetization free energy = -0.677019847770E+03 energy without entropy= -0.677019847770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4436718E-03 (-0.5378195E-03) number of electron 560.0000058 magnetization augmentation part 35.1228793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 0.9928 free energy = -0.677020291442E+03 energy without entropy= -0.677020291442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.3737068E-04 (-0.1372121E-04) number of electron 560.0000058 magnetization augmentation part 35.1228793 magnetization free energy = -0.677020254071E+03 energy without entropy= -0.677020254071E+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 -35.6695 2 -35.6695 3 -35.3067 4 -35.3067 5 -35.2475 6 -35.2475 7 -35.2475 8 -35.2475 9 -39.3397 10 -40.2858 11 -39.2201 12 -39.2202 13 -39.1465 14 -39.1465 15 -39.1465 16 -39.1465 17 -95.1199 18 -95.1200 19 -95.1199 20 -95.1200 21 -95.0195 22 -95.0195 23 -95.0195 24 -95.0195 25 -94.0994 26 -94.0994 27 -94.1736 28 -94.1736 29 -93.3949 30 -93.3949 31 -93.3949 32 -93.3949 33 -74.5887 34 -74.5887 35 -74.5887 36 -74.5887 37 -74.5582 38 -74.5582 39 -74.5582 40 -74.5582 41 -74.6463 42 -74.6463 43 -74.6463 44 -74.6463 45 -74.7991 46 -74.7991 47 -74.7991 48 -74.7991 49 -74.7674 50 -74.7674 51 -74.7674 52 -74.7674 53 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0.258E-13 -.231E-13 -.186E-10 0.910E-11 0.915E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38087 -0.00000 3.95367 -0.002331 0.000000 -0.002794 5.70926 -0.00000 5.58437 0.002331 -0.000000 0.002794 3.00224 -0.00000 9.04544 0.006697 -0.000000 0.018555 16.08789 -0.00000 0.49260 -0.006697 0.000000 -0.018555 23.03870 4.96613 8.04048 0.005112 -0.001656 0.001165 16.01868 4.96613 1.37998 -0.005112 -0.001656 -0.001165 6.03505 3.16100 1.43877 -0.005112 0.001656 -0.001165 13.05507 3.16100 8.09927 0.005112 0.001656 0.001165 9.54506 -0.00000 4.76902 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.55325 4.06357 4.79841 -0.000000 0.000000 -0.000000 14.53688 4.06357 4.73962 -0.000000 0.000000 -0.000000 19.76462 3.98219 2.28766 -0.000846 0.008541 0.016908 19.29275 3.98219 7.13280 0.000846 0.008541 -0.016908 9.30913 4.14494 7.19159 0.000846 -0.008541 -0.016908 9.78100 4.14494 2.34645 -0.000846 -0.008541 0.016908 21.43676 5.31760 4.87598 0.034396 -0.006423 0.017213 17.62061 5.31760 4.54448 -0.034396 -0.006423 -0.017213 7.63699 2.80953 4.60327 -0.034396 0.006423 -0.017213 11.45314 2.80953 4.93477 0.034396 0.006423 0.017213 17.12940 2.72438 9.35259 -0.031667 -0.012144 -0.007345 21.92798 2.72438 0.06787 0.031667 -0.012144 0.007345 11.94436 5.40276 0.12666 0.031667 0.012144 0.007345 7.14577 5.40276 9.41138 -0.031667 0.012144 -0.007345 4.16285 -0.00000 2.65909 -0.001043 -0.000000 0.009160 14.92727 -0.00000 6.87895 0.001043 0.000000 -0.009160 2.19494 -0.00000 5.97323 -0.001148 -0.000000 0.005903 16.89518 -0.00000 3.56480 0.001148 0.000000 -0.005903 23.48816 6.34630 1.15573 0.001292 0.008011 -0.003840 15.56922 6.34630 8.26473 -0.001292 0.008011 0.003840 5.58559 1.78083 8.32352 -0.001292 -0.008011 0.003840 13.50454 1.78083 1.21452 0.001292 -0.008011 -0.003840 20.51970 3.71381 8.75531 0.006930 -0.018675 0.028340 18.53768 3.71381 0.66515 -0.006930 -0.018675 -0.028340 8.55405 4.41332 0.72393 -0.006930 0.018675 -0.028340 10.53608 4.41332 8.81410 0.006930 0.018675 0.028340 21.02827 4.26132 3.93722 -0.005914 -0.000778 -0.001917 18.02910 4.26132 5.48324 0.005914 -0.000778 0.001917 8.04548 3.86582 5.54202 0.005914 0.000778 0.001917 11.04465 3.86582 3.99601 -0.005914 0.000778 -0.001917 20.88323 5.05803 6.22780 -0.037652 0.008044 0.000765 18.17415 5.05803 3.19266 0.037652 0.008044 -0.000765 8.19052 3.06910 3.25145 0.037652 -0.008044 -0.000765 10.89961 3.06910 6.28659 -0.037652 -0.008044 0.000765 20.98665 6.66146 4.36284 -0.019887 0.008992 0.000375 18.07072 6.66146 5.05761 0.019887 0.008992 -0.000375 8.08710 1.46567 5.11640 0.019887 -0.008992 -0.000375 11.00303 1.46567 4.42163 -0.019887 -0.008992 0.000375 20.53774 1.34736 9.40487 -0.012226 0.014567 0.007642 18.51963 1.34736 0.01559 0.012226 0.014567 -0.007642 8.53601 6.77977 0.07438 0.012226 -0.014567 -0.007642 10.55412 6.77977 9.46366 -0.012226 -0.014567 0.007642 21.48011 3.08778 1.44875 0.002361 -0.004160 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-0.002962 -0.007547 -0.001150 20.46445 5.84656 1.62158 -0.013885 0.004302 0.003092 18.59293 5.84656 7.79888 0.013885 0.004302 -0.003092 8.60930 2.28057 7.85767 0.013885 -0.004302 -0.003092 10.48082 2.28057 1.68037 -0.013885 -0.004302 0.003092 19.73649 2.12181 6.38281 0.004175 -0.002839 0.001243 19.32089 2.12181 3.03765 -0.004175 -0.002839 -0.001243 9.33726 6.00532 3.09644 -0.004175 0.002839 -0.001243 9.75287 6.00532 6.44159 0.004175 0.002839 0.001243 3.68566 3.01478 3.25086 -0.009036 0.006823 0.006916 15.40446 3.01478 6.28718 0.009036 0.006823 -0.006916 25.38809 5.11235 6.22839 0.009036 -0.006823 -0.006916 13.66929 5.11235 3.19207 -0.009036 -0.006823 0.006916 12.18078 -0.00000 8.11541 -0.004468 0.000000 -0.014821 6.90935 -0.00000 1.42263 0.004468 -0.000000 0.014821 1.94381 -0.00000 2.61073 -0.002046 -0.000000 0.026677 17.14632 -0.00000 6.92731 0.002046 0.000000 -0.026677 1.36910 -0.00000 4.03878 0.012329 -0.000000 0.010239 17.72102 -0.00000 5.49926 -0.012329 0.000000 -0.010239 10.85344 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0.014310 10.56405 1.82443 2.55000 0.003019 -0.000465 -0.014310 20.58092 1.66089 6.20647 0.000942 -0.003908 0.016813 18.47646 1.66089 3.21399 -0.000942 -0.003908 -0.016813 8.49283 6.46624 3.27278 -0.000942 0.003908 -0.016813 10.59729 6.46624 6.26525 0.000942 0.003908 0.016813 19.04539 1.41477 6.45386 -0.003501 -0.008325 -0.013880 20.01199 1.41477 2.96660 0.003501 -0.008325 0.013880 10.02836 6.71236 3.02539 0.003501 0.008325 0.013880 9.06176 6.71236 6.51265 -0.003501 0.008325 -0.013880 3.83093 2.04228 3.15446 -0.006327 -0.008686 -0.002853 15.25919 2.04228 6.38358 0.006327 -0.008686 0.002853 25.24282 6.08485 6.32479 0.006327 0.008686 0.002853 13.81456 6.08485 3.09567 -0.006327 0.008686 -0.002853 22.81549 3.20074 2.63287 0.008343 -0.007565 0.006942 16.24189 3.20074 6.78758 -0.008343 -0.007565 -0.006942 6.25826 4.92639 6.84637 -0.008343 0.007565 -0.006942 12.83186 4.92639 2.69166 0.008343 0.007565 0.006942 13.11191 -0.00000 7.77677 0.000003 0.000000 -0.005071 5.97822 -0.00000 1.76127 -0.000003 -0.000000 0.005071 12.20388 -0.00000 9.09702 0.003448 -0.000000 0.005156 6.88624 -0.00000 0.44102 -0.003448 0.000000 -0.005156 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0202540714 eV energy without entropy= -677.0202540714 energy(sigma->0) = -677.02025407 d Force = 0.9769819E-03[ 0.603E-03, 0.135E-02] d Energy = 0.9951957E-03-0.182E-04 d Force =-0.1197374E+01[-0.120E+01,-0.120E+01] d Ewald =-0.9199427E+00-0.277E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000995 1 .order -0.000991 -0.001371 -0.000611 (g-gl).g = 0.268E-02 g.g = 0.330E-02 gl.gl = 0.487E-02 g(Force) = 0.320E-02 g(Stress)= 0.101E-03 ortho = 0.531E-04 gamma = 0.55016 trial = 0.41135 opt step = 0.74177 (harmonic = 0.74177) maximal distance =0.00468590 next E = -677.020495 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 17.9 % volume of typ 2: 5.4 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.6 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.030 6.010 0.209 8.249 2 2.030 6.010 0.209 8.249 3 2.051 6.053 0.269 8.373 4 2.051 6.053 0.269 8.373 5 2.034 6.024 0.230 8.288 6 2.034 6.024 0.230 8.288 7 2.034 6.024 0.230 8.288 8 2.034 6.024 0.230 8.288 9 0.247 0.381 0.255 0.884 10 0.252 0.374 0.248 0.873 11 0.256 0.391 0.256 0.903 12 0.256 0.391 0.256 0.903 13 0.246 0.373 0.246 0.866 14 0.246 0.373 0.246 0.866 15 0.246 0.373 0.246 0.866 16 0.246 0.373 0.246 0.866 17 1.048 1.901 0.824 3.773 18 1.048 1.901 0.824 3.773 19 1.048 1.901 0.824 3.773 20 1.048 1.901 0.824 3.773 21 1.048 1.901 0.825 3.773 22 1.048 1.901 0.825 3.773 23 1.048 1.901 0.825 3.773 24 1.048 1.901 0.825 3.773 25 1.318 2.858 0.003 4.179 26 1.318 2.858 0.003 4.179 27 1.318 2.851 0.003 4.172 28 1.318 2.851 0.003 4.172 29 1.318 2.858 0.003 4.178 30 1.318 2.858 0.003 4.178 31 1.318 2.858 0.003 4.178 32 1.318 2.858 0.003 4.178 33 1.259 2.930 0.015 4.204 34 1.259 2.930 0.015 4.204 35 1.259 2.930 0.015 4.204 36 1.259 2.930 0.015 4.204 37 1.263 2.927 0.016 4.206 38 1.263 2.927 0.016 4.206 39 1.263 2.927 0.016 4.206 40 1.263 2.927 0.016 4.206 41 1.261 2.922 0.015 4.198 42 1.261 2.922 0.015 4.198 43 1.261 2.922 0.015 4.198 44 1.261 2.922 0.015 4.198 45 1.257 2.922 0.013 4.193 46 1.257 2.922 0.013 4.193 47 1.257 2.922 0.013 4.193 48 1.257 2.922 0.013 4.193 49 1.253 2.936 0.013 4.203 50 1.253 2.936 0.013 4.203 51 1.253 2.936 0.013 4.203 52 1.253 2.936 0.013 4.203 53 1.260 2.923 0.014 4.197 54 1.260 2.923 0.014 4.197 55 1.260 2.923 0.014 4.197 56 1.260 2.923 0.014 4.197 57 1.259 2.923 0.015 4.197 58 1.259 2.923 0.015 4.197 59 1.259 2.923 0.015 4.197 60 1.259 2.923 0.015 4.197 61 1.270 2.898 0.017 4.185 62 1.270 2.898 0.017 4.185 63 1.270 2.898 0.017 4.185 64 1.270 2.898 0.017 4.185 65 1.242 2.954 0.013 4.209 66 1.242 2.954 0.013 4.209 67 1.231 2.994 0.012 4.237 68 1.231 2.994 0.012 4.237 69 1.238 2.972 0.012 4.222 70 1.238 2.972 0.012 4.222 71 1.238 2.972 0.012 4.222 72 1.238 2.972 0.012 4.222 73 1.243 2.964 0.013 4.220 74 1.243 2.964 0.013 4.220 75 1.243 2.964 0.013 4.220 76 1.243 2.964 0.013 4.220 77 1.232 2.988 0.012 4.232 78 1.232 2.988 0.012 4.232 79 1.232 2.988 0.012 4.232 80 1.232 2.988 0.012 4.232 81 1.232 2.987 0.012 4.231 82 1.232 2.987 0.012 4.231 83 1.232 2.987 0.012 4.231 84 1.232 2.987 0.012 4.231 85 1.238 2.965 0.013 4.216 86 1.238 2.965 0.013 4.216 87 0.148 0.006 0.000 0.154 88 0.148 0.006 0.000 0.154 89 0.145 0.006 0.000 0.151 90 0.145 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 0.155 0.006 0.000 0.161 94 0.155 0.006 0.000 0.161 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 0.150 0.006 0.000 0.156 100 0.150 0.006 0.000 0.156 101 0.150 0.006 0.000 0.156 102 0.150 0.006 0.000 0.156 103 0.147 0.006 0.000 0.153 104 0.147 0.006 0.000 0.153 105 0.147 0.006 0.000 0.153 106 0.147 0.006 0.000 0.153 107 0.151 0.006 0.000 0.157 108 0.151 0.006 0.000 0.157 109 0.151 0.006 0.000 0.157 110 0.151 0.006 0.000 0.157 111 0.152 0.006 0.000 0.158 112 0.152 0.006 0.000 0.158 113 0.152 0.006 0.000 0.158 114 0.152 0.006 0.000 0.158 115 0.146 0.006 0.000 0.152 116 0.146 0.006 0.000 0.152 117 0.146 0.006 0.000 0.152 118 0.146 0.006 0.000 0.152 119 0.148 0.006 0.000 0.154 120 0.148 0.006 0.000 0.154 121 0.148 0.006 0.000 0.154 122 0.148 0.006 0.000 0.154 123 0.143 0.006 0.000 0.150 124 0.143 0.006 0.000 0.150 125 0.143 0.006 0.000 0.150 126 0.143 0.006 0.000 0.150 127 0.147 0.006 0.000 0.154 128 0.147 0.006 0.000 0.154 129 0.149 0.006 0.000 0.155 130 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 111.23 248.57 11.26 371.05 total amount of memory used by VASP MPI-rank0 292408. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 195872. kBytes fftplans : 4914. kBytes grid : 24006. kBytes one-center: 1054. kBytes wavefun : 36562. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 116484.938 User time (sec): 116431.528 System time (sec): 53.413 Elapsed time (sec): 116781.797 Maximum memory used (kb): 356632. Average memory used (kb): N/A Minor page faults: 1692471 Major page faults: 0 Voluntary context switches: 5739