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 2023.03.13 16:47:42 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_0.02_e5_accurate PREC = Accurate ENCUT = 450 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0026 (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_0.02_e5_accurate positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.688 0.000 0.418- 45 2.83 48 2.83 60 2.97 57 2.97 29 3.27 32 3.27 26 3.31 28 3.54 20 3.55 17 3.55 9 3.92 4 4.39 2 0.312 0.000 0.582- 47 2.83 46 2.83 58 2.97 59 2.97 31 3.27 30 3.27 25 3.31 27 3.54 18 3.55 19 3.55 9 3.92 3 4.39 3 0.192 0.000 0.939- 49 2.82 52 2.82 64 2.82 61 2.82 27 3.18 30 3.22 31 3.22 25 3.28 23 3.43 22 3.43 10 3.93 7 4.34 6 4.34 2 4.39 4 0.808 0.000 0.061- 51 2.82 50 2.82 62 2.82 63 2.82 28 3.18 32 3.22 29 3.22 26 3.28 21 3.43 24 3.43 10 3.93 5 4.34 8 4.34 1 4.39 5 0.886 0.611 0.847- 41 2.82 61 2.84 33 2.90 63 2.96 83 2.97 69 2.98 57 3.10 29 3.12 85 3.28 22 3.44 17 3.56 11 3.78 14 3.98 7 4.03 4 4.34 6 0.503 0.611 0.153- 42 2.82 62 2.84 34 2.90 64 2.96 84 2.97 70 2.98 58 3.10 30 3.12 86 3.28 21 3.44 18 3.56 12 3.78 13 3.98 8 4.03 3 4.34 7 0.114 0.389 0.153- 43 2.82 63 2.84 35 2.90 61 2.96 81 2.97 71 2.98 59 3.10 31 3.12 86 3.28 24 3.44 19 3.56 11 3.78 16 3.98 5 4.03 3 4.34 8 0.497 0.389 0.847- 44 2.82 64 2.84 36 2.90 62 2.96 82 2.97 72 2.98 60 3.10 32 3.12 85 3.28 23 3.44 20 3.56 12 3.78 15 3.98 6 4.03 4 4.34 9 0.500 0.000 0.500- 67 2.05 68 2.05 46 2.10 48 2.10 47 2.10 45 2.10 1 3.92 2 3.92 10 0.000 0.000 0.000- 50 1.98 52 1.98 51 1.98 49 1.98 3 3.93 4 3.93 11 0.000 0.500 0.500- 81 2.06 83 2.06 57 2.10 59 2.10 69 2.10 71 2.10 5 3.78 7 3.78 12 0.500 0.500 0.500- 82 2.06 84 2.06 58 2.10 60 2.10 70 2.10 72 2.10 6 3.78 8 3.78 13 0.756 0.490 0.249- 34 2.05 78 2.05 37 2.10 73 2.10 53 2.11 42 2.12 6 3.98 14 0.754 0.490 0.751- 33 2.05 77 2.05 38 2.10 74 2.10 54 2.11 41 2.12 5 3.98 15 0.244 0.510 0.751- 36 2.05 80 2.05 39 2.10 75 2.10 55 2.11 44 2.12 8 3.98 16 0.246 0.510 0.249- 35 2.05 79 2.05 40 2.10 76 2.10 56 2.11 43 2.12 7 3.98 17 0.769 0.654 0.518- 37 1.47 41 1.48 57 1.49 45 1.51 1 3.55 5 3.56 18 0.576 0.654 0.482- 38 1.47 42 1.48 58 1.49 46 1.51 2 3.55 6 3.56 19 0.231 0.346 0.482- 39 1.47 43 1.48 59 1.49 47 1.51 2 3.55 7 3.56 20 0.424 0.346 0.518- 40 1.47 44 1.48 60 1.49 48 1.51 1 3.55 8 3.56 21 0.733 0.335 0.980- 62 1.47 34 1.48 54 1.50 50 1.50 4 3.43 6 3.44 22 0.931 0.335 0.020- 61 1.47 33 1.48 53 1.50 49 1.50 3 3.43 5 3.44 23 0.267 0.665 0.020- 64 1.47 36 1.48 56 1.50 52 1.50 3 3.43 8 3.44 24 0.069 0.665 0.980- 63 1.47 35 1.48 55 1.50 51 1.50 4 3.43 7 3.44 25 0.221 0.000 0.278- 3 3.28 2 3.31 26 0.779 0.000 0.722- 4 3.28 1 3.31 27 0.137 0.000 0.620- 3 3.18 2 3.54 28 0.863 0.000 0.380- 4 3.18 1 3.54 29 0.792 0.781 0.134- 5 3.12 4 3.22 1 3.27 30 0.427 0.781 0.866- 6 3.12 3 3.22 2 3.27 31 0.208 0.219 0.866- 7 3.12 3 3.22 2 3.27 32 0.573 0.219 0.134- 8 3.12 4 3.22 1 3.27 33 0.840 0.457 0.920- 22 1.48 14 2.05 5 2.90 34 0.703 0.457 0.080- 21 1.48 13 2.05 6 2.90 35 0.160 0.543 0.080- 24 1.48 16 2.05 7 2.90 36 0.297 0.543 0.920- 23 1.48 15 2.05 8 2.90 37 0.809 0.524 0.421- 17 1.47 13 2.10 38 0.666 0.524 0.579- 18 1.47 14 2.10 39 0.191 0.476 0.579- 19 1.47 15 2.10 40 0.334 0.476 0.421- 20 1.47 16 2.10 41 0.764 0.622 0.658- 17 1.48 14 2.12 5 2.82 42 0.614 0.622 0.342- 18 1.48 13 2.12 6 2.82 43 0.236 0.378 0.342- 19 1.48 16 2.12 7 2.82 44 0.386 0.378 0.658- 20 1.48 15 2.12 8 2.82 45 0.662 0.820 0.465- 17 1.51 9 2.10 1 2.83 46 0.519 0.820 0.535- 18 1.51 9 2.10 2 2.83 47 0.338 0.180 0.535- 19 1.51 9 2.10 2 2.83 48 0.481 0.180 0.465- 20 1.51 9 2.10 1 2.83 49 0.989 0.166 0.987- 22 1.50 10 1.98 3 2.82 50 0.845 0.166 0.013- 21 1.50 10 1.98 4 2.82 51 0.011 0.834 0.013- 24 1.50 10 1.98 4 2.82 52 0.155 0.834 0.987- 23 1.50 10 1.98 3 2.82 53 0.893 0.380 0.163- 22 1.50 13 2.11 54 0.727 0.380 0.837- 21 1.50 14 2.11 55 0.107 0.620 0.837- 24 1.50 15 2.11 56 0.273 0.620 0.163- 23 1.50 16 2.11 57 0.840 0.663 0.529- 17 1.49 11 2.10 1 2.97 5 3.10 58 0.497 0.663 0.471- 18 1.49 12 2.10 2 2.97 6 3.10 59 0.160 0.337 0.471- 19 1.49 11 2.10 2 2.97 7 3.10 60 0.503 0.337 0.529- 20 1.49 12 2.10 1 2.97 8 3.10 61 0.007 0.331 0.014- 22 1.47 3 2.82 5 2.84 7 2.96 62 0.662 0.331 0.986- 21 1.47 4 2.82 6 2.84 8 2.96 63 0.993 0.669 0.986- 24 1.47 4 2.82 7 2.84 5 2.96 64 0.338 0.669 0.014- 23 1.47 3 2.82 8 2.84 6 2.96 65 0.068 0.000 0.320- 87 0.99 89 1.00 66 0.932 0.000 0.680- 88 0.99 90 1.00 67 0.529 0.000 0.708- 93 0.97 91 1.00 9 2.05 68 0.471 0.000 0.292- 94 0.97 92 1.00 9 2.05 69 0.044 0.343 0.648- 99 0.98 95 1.01 11 2.10 5 2.98 70 0.614 0.343 0.352- 100 0.98 96 1.01 12 2.10 6 2.98 71 0.956 0.657 0.352- 101 0.98 97 1.01 11 2.10 7 2.98 72 0.386 0.657 0.648- 102 0.98 98 1.01 12 2.10 8 2.98 73 0.673 0.719 0.181- 107 0.99 103 0.99 13 2.10 74 0.607 0.719 0.819- 108 0.99 104 0.99 14 2.10 75 0.327 0.281 0.819- 109 0.99 105 0.99 15 2.10 76 0.393 0.281 0.181- 110 0.99 106 0.99 16 2.10 77 0.887 0.261 0.673- 111 0.98 115 0.99 14 2.05 78 0.851 0.261 0.327- 112 0.98 116 0.99 13 2.05 79 0.113 0.739 0.327- 113 0.98 117 0.99 16 2.05 80 0.149 0.739 0.673- 114 0.98 118 0.99 15 2.05 81 0.014 0.371 0.339- 119 0.99 123 0.99 11 2.06 7 2.97 82 0.615 0.371 0.661- 120 0.99 124 0.99 12 2.06 8 2.97 83 0.986 0.629 0.661- 121 0.99 125 0.99 11 2.06 5 2.97 84 0.385 0.629 0.339- 122 0.99 126 0.99 12 2.06 6 2.97 85 0.647 0.000 0.848- 129 0.98 127 0.99 8 3.28 5 3.28 86 0.353 0.000 0.152- 130 0.98 128 0.99 6 3.28 7 3.28 87 0.109 0.000 0.272- 65 0.99 88 0.891 0.000 0.728- 66 0.99 89 0.087 0.000 0.419- 65 1.00 90 0.913 0.000 0.581- 66 1.00 91 0.577 0.000 0.754- 67 1.00 92 0.423 0.000 0.246- 68 1.00 93 0.502 0.000 0.786- 67 0.97 94 0.498 0.000 0.214- 68 0.97 95 0.098 0.303 0.724- 69 1.01 96 0.599 0.303 0.276- 70 1.01 97 0.902 0.697 0.276- 71 1.01 98 0.401 0.697 0.724- 72 1.01 99 0.061 0.249 0.625- 69 0.98 100 0.691 0.249 0.375- 70 0.98 101 0.939 0.751 0.375- 71 0.98 102 0.309 0.751 0.625- 72 0.98 103 0.718 0.719 0.145- 73 0.99 104 0.563 0.719 0.855- 74 0.99 105 0.282 0.281 0.855- 75 0.99 106 0.437 0.281 0.145- 76 0.99 107 0.653 0.776 0.271- 73 0.99 108 0.571 0.776 0.729- 74 0.99 109 0.347 0.224 0.729- 75 0.99 110 0.429 0.224 0.271- 76 0.99 111 0.957 0.204 0.656- 77 0.98 112 0.838 0.204 0.344- 78 0.98 113 0.043 0.796 0.344- 79 0.98 114 0.162 0.796 0.656- 80 0.98 115 0.897 0.174 0.680- 77 0.99 116 0.929 0.174 0.320- 78 0.99 117 0.103 0.826 0.320- 79 0.99 118 0.071 0.826 0.680- 80 0.99 119 0.081 0.251 0.329- 81 0.99 120 0.668 0.251 0.671- 82 0.99 121 0.919 0.749 0.671- 83 0.99 122 0.332 0.749 0.329- 84 0.99 123 0.958 0.394 0.287- 81 0.99 124 0.648 0.394 0.713- 82 0.99 125 0.042 0.606 0.713- 83 0.99 126 0.352 0.606 0.287- 84 0.99 127 0.692 0.000 0.814- 85 0.99 128 0.308 0.000 0.186- 86 0.99 129 0.653 0.000 0.950- 85 0.98 130 0.347 0.000 0.050- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9675960005 B/A-ratio = 0.8140321759 C/A-ratio = 0.4855553094 COS(beta) = -0.0963310383 Lattice vectors: A1 = ( 9.9836249100, -8.1271328100, -0.0587891700) A2 = ( 9.9836249100, 8.1271328100, -0.0587891600) A3 = ( -0.8771238100, 0.0000000000, 9.6556147900) 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 : 1566.0411 direct lattice vectors reciprocal lattice vectors 19.967249820 0.000000000 -0.117578330 0.050108814 -0.061522312 0.004551925 9.983624910 8.127132810 -0.058789160 0.000000000 0.123044624 0.000000000 -0.877123810 0.000000000 9.655614790 0.000610185 -0.000000000 0.103622113 length of vectors 19.967596000 12.873480890 9.695372254 0.079477092 0.123044624 0.103623910 position of ions in fractional coordinates (direct lattice) 0.688496110 0.000000000 0.417852450 0.311503890 0.000000000 0.582147550 0.191612710 0.000000000 0.939139350 0.808387290 0.000000000 0.060860650 0.885513730 0.611055440 0.847229580 0.503430840 0.611055440 0.152770420 0.114486270 0.388944560 0.152770420 0.496569160 0.388944560 0.847229580 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.755801220 0.489987640 0.249112350 0.754211130 0.489987640 0.750887650 0.244198780 0.510012360 0.750887650 0.245788870 0.510012360 0.249112350 0.769214850 0.654302240 0.518339940 0.576482900 0.654302240 0.481660060 0.230785150 0.345697760 0.481660060 0.423517100 0.345697760 0.518339940 0.733296010 0.335219940 0.979587420 0.931484050 0.335219940 0.020412580 0.266703990 0.664780060 0.020412580 0.068515950 0.664780060 0.979587420 0.220699640 0.000000000 0.278080130 0.779300360 0.000000000 0.721919870 0.137175670 0.000000000 0.620298500 0.862824330 0.000000000 0.379701500 0.791785550 0.780878250 0.134091530 0.427336190 0.780878250 0.865908470 0.208214450 0.219121750 0.865908470 0.572663810 0.219121750 0.134091530 0.839589280 0.456964180 0.919764830 0.703446540 0.456964180 0.080235170 0.160410720 0.543035820 0.080235170 0.296553460 0.543035820 0.919764830 0.809457740 0.524332190 0.420814440 0.666210070 0.524332190 0.579185560 0.190542260 0.475667810 0.579185560 0.333789930 0.475667810 0.420814440 0.763600780 0.622363190 0.658080160 0.614036030 0.622363190 0.341919840 0.236399220 0.377636810 0.341919840 0.385963970 0.377636810 0.658080160 0.661647330 0.819656690 0.464892910 0.518695980 0.819656690 0.535107090 0.338352670 0.180343310 0.535107090 0.481304020 0.180343310 0.464892910 0.989039510 0.165785600 0.987084560 0.845174900 0.165785600 0.012915440 0.010960490 0.834214400 0.012915440 0.154825100 0.834214400 0.987084560 0.892970170 0.379934620 0.163229650 0.727095200 0.379934620 0.836770350 0.107029830 0.620065380 0.836770350 0.272904800 0.620065380 0.163229650 0.839773310 0.663310080 0.529274240 0.496916600 0.663310080 0.470725760 0.160226690 0.336689920 0.470725760 0.503083400 0.336689920 0.529274240 0.006934050 0.331152170 0.014330280 0.661913780 0.331152170 0.985669720 0.993065950 0.668847830 0.985669720 0.338086220 0.668847830 0.014330280 0.068006360 0.000000000 0.320411740 0.931993640 0.000000000 0.679588260 0.529454240 0.000000000 0.708385980 0.470545760 0.000000000 0.291614020 0.043580370 0.342669780 0.648456910 0.613749840 0.342669780 0.351543090 0.956419630 0.657330220 0.351543090 0.386250160 0.657330220 0.648456910 0.673136700 0.719387730 0.180518830 0.607475580 0.719387730 0.819481170 0.326863300 0.280612270 0.819481170 0.392524420 0.280612270 0.180518830 0.887487430 0.261077520 0.673442690 0.851435050 0.261077520 0.326557310 0.112512570 0.738922480 0.326557310 0.148564950 0.738922480 0.673442690 0.014005700 0.370952380 0.339109680 0.615041920 0.370952380 0.660890320 0.985994300 0.629047620 0.660890320 0.384958080 0.629047620 0.339109680 0.647305030 0.000000000 0.848368070 0.352694970 0.000000000 0.151631930 0.109285730 0.000000000 0.271715480 0.890714270 0.000000000 0.728284520 0.086988330 0.000000000 0.419342350 0.913011670 0.000000000 0.580657650 0.576704010 0.000000000 0.754459120 0.423295990 0.000000000 0.245540880 0.501930860 0.000000000 0.785870090 0.498069140 0.000000000 0.214129910 0.098157790 0.302505830 0.723589830 0.599336380 0.302505830 0.276410170 0.901842210 0.697494170 0.276410170 0.400663620 0.697494170 0.723589830 0.060593730 0.248551390 0.625404690 0.690854880 0.248551390 0.374595310 0.939406270 0.751448610 0.374595310 0.309145120 0.751448610 0.625404690 0.718413130 0.718684840 0.145153460 0.562902030 0.718684840 0.854846540 0.281586870 0.281315160 0.854846540 0.437097970 0.281315160 0.145153460 0.653202610 0.775513390 0.270682030 0.571284000 0.775513390 0.729317970 0.346797390 0.224486610 0.729317970 0.428716000 0.224486610 0.270682030 0.957354840 0.204363900 0.655685230 0.838281270 0.204363900 0.344314770 0.042645160 0.795636100 0.344314770 0.161718730 0.795636100 0.655685230 0.896679210 0.174080120 0.680383550 0.929240680 0.174080120 0.319616450 0.103320790 0.825919880 0.319616450 0.070759320 0.825919880 0.680383550 0.080676360 0.251291820 0.329209100 0.668031810 0.251291820 0.670790900 0.919323640 0.748708180 0.670790900 0.331968190 0.748708180 0.329209100 0.958324910 0.393833700 0.286745610 0.647841390 0.393833700 0.713254390 0.041675090 0.606166300 0.713254390 0.352158610 0.606166300 0.286745610 0.692421330 0.000000000 0.813845550 0.307578670 0.000000000 0.186154450 0.652930960 0.000000000 0.950098700 0.347069040 0.000000000 0.049901300 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) 0.025054407 -0.030761156 0.002275962 0.500000000 -0.000000000 -0.000000000 0.000000000 0.061522312 0.000000000 0.000000000 0.500000000 0.000000000 0.000305092 -0.000000000 0.051811057 0.000000000 -0.000000000 0.500000000 Length of vectors 0.039738546 0.061522312 0.051811955 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 0.025054 -0.030761 0.002276 2.000000 0.000000 0.061522 0.000000 1.000000 0.000305 -0.000000 0.051811 1.000000 0.025359 -0.030761 0.054087 2.000000 0.000305 0.061522 0.051811 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 = 882000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 26411 dimension x,y,z NGX = 140 NGY = 90 NGZ = 70 dimension x,y,z NGXF= 280 NGYF= 180 NGZF= 140 support grid NGXF= 280 NGYF= 180 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.66, 11.62, 12.00 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.31, 23.24, 24.01 a.u. SYSTEM = kainite_222_450_noD2_0.02_e5_accurate POSCAR = kainite_222_450_noD2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 450.0 eV 33.07 Ry 5.75 a.u. 34.54 22.27 16.77*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-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.911E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.05 81.29 Fermi-wavevector in a.u.,A,eV,Ry = 1.161992 2.195846 18.370930 1.350225 Thomas-Fermi vector in A = 2.298558 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 : 1566.04 direct lattice vectors reciprocal lattice vectors 19.967249820 0.000000000 -0.117578330 0.050108814 -0.061522312 0.004551925 9.983624910 8.127132810 -0.058789160 0.000000000 0.123044624 0.000000000 -0.877123810 0.000000000 9.655614790 0.000610185 -0.000000000 0.103622113 length of vectors 19.967596000 12.873480890 9.695372254 0.079477092 0.123044624 0.103623910 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02505441 -0.03076116 0.00227596 0.250 0.00000000 0.06152231 0.00000000 0.125 0.00030509 -0.00000000 0.05181106 0.125 0.02535950 -0.03076116 0.05408702 0.250 0.00030509 0.06152231 0.05181106 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) 0.68849611 0.00000000 0.41785245 0.31150389 0.00000000 0.58214755 0.19161271 0.00000000 0.93913935 0.80838729 0.00000000 0.06086065 0.88551373 0.61105544 0.84722958 0.50343084 0.61105544 0.15277042 0.11448627 0.38894456 0.15277042 0.49656916 0.38894456 0.84722958 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75580122 0.48998764 0.24911235 0.75421113 0.48998764 0.75088765 0.24419878 0.51001236 0.75088765 0.24578887 0.51001236 0.24911235 0.76921485 0.65430224 0.51833994 0.57648290 0.65430224 0.48166006 0.23078515 0.34569776 0.48166006 0.42351710 0.34569776 0.51833994 0.73329601 0.33521994 0.97958742 0.93148405 0.33521994 0.02041258 0.26670399 0.66478006 0.02041258 0.06851595 0.66478006 0.97958742 0.22069964 0.00000000 0.27808013 0.77930036 0.00000000 0.72191987 0.13717567 0.00000000 0.62029850 0.86282433 0.00000000 0.37970150 0.79178555 0.78087825 0.13409153 0.42733619 0.78087825 0.86590847 0.20821445 0.21912175 0.86590847 0.57266381 0.21912175 0.13409153 0.83958928 0.45696418 0.91976483 0.70344654 0.45696418 0.08023517 0.16041072 0.54303582 0.08023517 0.29655346 0.54303582 0.91976483 0.80945774 0.52433219 0.42081444 0.66621007 0.52433219 0.57918556 0.19054226 0.47566781 0.57918556 0.33378993 0.47566781 0.42081444 0.76360078 0.62236319 0.65808016 0.61403603 0.62236319 0.34191984 0.23639922 0.37763681 0.34191984 0.38596397 0.37763681 0.65808016 0.66164733 0.81965669 0.46489291 0.51869598 0.81965669 0.53510709 0.33835267 0.18034331 0.53510709 0.48130402 0.18034331 0.46489291 0.98903951 0.16578560 0.98708456 0.84517490 0.16578560 0.01291544 0.01096049 0.83421440 0.01291544 0.15482510 0.83421440 0.98708456 0.89297017 0.37993462 0.16322965 0.72709520 0.37993462 0.83677035 0.10702983 0.62006538 0.83677035 0.27290480 0.62006538 0.16322965 0.83977331 0.66331008 0.52927424 0.49691660 0.66331008 0.47072576 0.16022669 0.33668992 0.47072576 0.50308340 0.33668992 0.52927424 0.00693405 0.33115217 0.01433028 0.66191378 0.33115217 0.98566972 0.99306595 0.66884783 0.98566972 0.33808622 0.66884783 0.01433028 0.06800636 0.00000000 0.32041174 0.93199364 0.00000000 0.67958826 0.52945424 0.00000000 0.70838598 0.47054576 0.00000000 0.29161402 0.04358037 0.34266978 0.64845691 0.61374984 0.34266978 0.35154309 0.95641963 0.65733022 0.35154309 0.38625016 0.65733022 0.64845691 0.67313670 0.71938773 0.18051883 0.60747558 0.71938773 0.81948117 0.32686330 0.28061227 0.81948117 0.39252442 0.28061227 0.18051883 0.88748743 0.26107752 0.67344269 0.85143505 0.26107752 0.32655731 0.11251257 0.73892248 0.32655731 0.14856495 0.73892248 0.67344269 0.01400570 0.37095238 0.33910968 0.61504192 0.37095238 0.66089032 0.98599430 0.62904762 0.66089032 0.38495808 0.62904762 0.33910968 0.64730503 0.00000000 0.84836807 0.35269497 0.00000000 0.15163193 0.10928573 0.00000000 0.27171548 0.89071427 0.00000000 0.72828452 0.08698833 0.00000000 0.41934235 0.91301167 0.00000000 0.58065765 0.57670401 0.00000000 0.75445912 0.42329599 0.00000000 0.24554088 0.50193086 0.00000000 0.78587009 0.49806914 0.00000000 0.21412991 0.09815779 0.30250583 0.72358983 0.59933638 0.30250583 0.27641017 0.90184221 0.69749417 0.27641017 0.40066362 0.69749417 0.72358983 0.06059373 0.24855139 0.62540469 0.69085488 0.24855139 0.37459531 0.93940627 0.75144861 0.37459531 0.30914512 0.75144861 0.62540469 0.71841313 0.71868484 0.14515346 0.56290203 0.71868484 0.85484654 0.28158687 0.28131516 0.85484654 0.43709797 0.28131516 0.14515346 0.65320261 0.77551339 0.27068203 0.57128400 0.77551339 0.72931797 0.34679739 0.22448661 0.72931797 0.42871600 0.22448661 0.27068203 0.95735484 0.20436390 0.65568523 0.83828127 0.20436390 0.34431477 0.04264516 0.79563610 0.34431477 0.16171873 0.79563610 0.65568523 0.89667921 0.17408012 0.68038355 0.92924068 0.17408012 0.31961645 0.10332079 0.82591988 0.31961645 0.07075932 0.82591988 0.68038355 0.08067636 0.25129182 0.32920910 0.66803181 0.25129182 0.67079090 0.91932364 0.74870818 0.67079090 0.33196819 0.74870818 0.32920910 0.95832491 0.39383370 0.28674561 0.64784139 0.39383370 0.71325439 0.04167509 0.60616630 0.71325439 0.35215861 0.60616630 0.28674561 0.69242133 0.00000000 0.81384555 0.30757867 0.00000000 0.18615445 0.65293096 0.00000000 0.95009870 0.34706904 0.00000000 0.04990130 position of ions in cartesian coordinates (Angst): 13.38086550 0.00000000 3.95367007 5.70926051 0.00000000 5.58436639 3.00223736 0.00000000 9.04543830 16.08788865 0.00000000 0.49259816 23.03869694 4.96612872 8.04048180 16.01867909 4.96612872 1.37997633 6.03505398 3.16100409 1.43876550 13.05507183 3.16100409 8.09927097 9.54506300 0.00000000 4.76901823 0.00000000 0.00000000 0.00000000 4.55325055 4.06356641 4.79841281 14.53687546 4.06356641 4.73962365 19.76462221 3.98219463 2.28766108 19.29275342 3.98219463 7.13279705 9.30912871 4.14493818 7.19158622 9.78099750 4.14493818 2.34645025 21.43676491 5.31760120 4.87598191 17.62061072 5.31760120 4.54447622 7.63698601 2.80953161 4.60326539 11.45314020 2.80953161 4.93477108 17.12939532 2.72437697 9.35259176 21.92798051 2.72437697 0.06786637 11.94435560 5.40275584 0.12665554 7.14577041 5.40275584 9.41138093 4.16285414 0.00000000 2.65908512 14.92727187 0.00000000 6.87895134 2.19494229 0.00000000 5.97323448 16.89518372 0.00000000 3.56480198 23.48816056 6.34630125 1.15573216 15.56921507 6.34630125 8.26472598 5.58559036 1.78083156 8.32351514 13.50453585 1.78083156 1.21452132 20.51970024 3.71380858 8.75531285 18.53767559 3.71380858 0.66514528 8.55405068 4.41332423 0.72393445 10.53607533 4.41332423 8.81410202 21.02827446 4.26131734 3.93722239 18.02910137 4.26131734 5.48323574 8.04547646 3.86581547 5.54202491 11.04464955 3.86581547 3.99601156 20.88323041 5.05802830 6.22779741 18.17414542 5.05802830 3.19266072 8.19052051 3.06910451 3.25144989 10.89960550 3.06910451 6.28658658 20.98665384 6.66145878 4.36284454 18.07072199 6.66145878 5.05761360 8.08709708 1.46567403 5.11640276 11.00302893 1.46567403 4.42163370 20.53774485 1.34736159 9.40487227 18.51963118 1.34736159 0.01558586 8.53600607 6.77977122 0.07437503 10.55411974 6.77977122 9.46366144 21.48011059 3.08777912 1.44875264 17.57726504 3.08777912 7.97170549 7.59364033 5.03935369 8.03049466 11.49648588 5.03935369 1.50754181 22.92596347 5.39080911 4.97273359 16.13141216 5.39080911 4.44772454 6.14778745 2.73632370 4.50651371 12.94233876 2.73632370 5.03152276 3.43198353 2.69131767 0.11808421 15.65814248 2.69131767 9.41995225 25.64176739 5.43581514 9.36116309 13.41560844 5.43581514 0.05929505 1.07685921 0.00000000 3.08577626 18.01326680 0.00000000 6.45226020 9.95040287 0.00000000 6.77764980 9.13972314 0.00000000 2.76038666 3.72248969 2.78492281 6.23598076 15.36763612 2.78492281 3.30205571 25.35126123 5.34221000 3.24326654 13.70611480 5.34221000 6.17719159 20.46444855 5.84655962 1.62158180 18.59292748 5.84655962 7.79887634 8.60930237 2.28057319 7.85766550 10.48082344 2.28057319 1.68037096 19.73649064 2.12181168 6.38280538 19.32088519 2.12181168 3.03765275 9.33726028 6.00532113 3.09644192 9.75286573 6.00532113 6.44159455 3.68566356 3.01477926 3.25085770 15.40446245 3.01477926 6.28717877 25.38808736 5.11235355 6.22838960 13.66928847 5.11235355 3.19206853 12.18077741 0.00000000 8.11540624 6.90934860 0.00000000 1.42263022 1.94380736 0.00000000 2.61073037 17.14631865 0.00000000 6.92730609 1.36910256 0.00000000 4.03878025 17.72102345 0.00000000 5.49925621 10.85343898 0.00000000 7.21695874 8.23668703 0.00000000 2.32107772 9.33287351 0.00000000 7.52904267 9.75725250 0.00000000 2.00899379 4.34536799 2.45850506 6.95737937 14.74475802 2.45850506 2.58065709 24.72838293 5.66862775 2.52186793 14.32899290 5.66862775 6.89859021 3.14277665 2.02001016 6.01693014 15.94734936 2.02001016 3.52110633 25.93097427 6.10712265 3.46231716 13.12640156 6.10712265 5.95814097 21.39249676 5.84084714 1.27482520 17.66487907 5.84084714 8.14563294 7.68125416 2.28628567 8.20442210 11.40887185 2.28628567 1.33361436 20.54767284 6.30270032 2.49120716 18.50970299 6.30270032 6.92925098 8.52607808 1.82443249 6.98804014 10.56404793 1.82443249 2.54999632 20.58091865 1.66089256 6.20646544 18.47645738 1.66089256 3.21399269 8.49283227 6.46624025 3.27278186 10.59729354 6.46624025 6.26525461 19.04538781 1.41477225 6.45385740 20.01198822 1.41477225 2.96660073 10.02836311 6.71236056 3.02538990 9.06176270 6.71236056 6.51264657 3.83093117 2.04228200 3.15445723 15.25919464 2.04228200 6.38357924 25.24281975 6.08485081 6.32479007 13.81455628 6.08485081 3.09566806 22.81548942 3.20073878 2.63287376 16.24188641 3.20073878 6.78758438 6.25826150 4.92639403 6.84637354 12.83186451 4.92639403 2.69166292 13.11190637 0.00000000 7.77676539 5.97821964 0.00000000 1.76127107 12.20388140 0.00000000 9.09701653 6.88624461 0.00000000 0.44101993 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 33957 k-point 2 : 0.5000-0.0000 0.0000 plane waves: 33946 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 33960 k-point 4 : 0.0000-0.0000 0.5000 plane waves: 34002 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 33914 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 33928 maximum and minimum number of plane-waves per node : 34002 33914 maximum number of plane-waves: 34002 maximum index in each direction: IXMAX= 34 IYMAX= 22 IZMAX= 16 IXMIN= -35 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 NGX is ok and might be reduce to 140 NGY is ok and might be reduce to 90 NGZ is ok and might be reduce to 70 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 333122. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 198109. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 36968. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 45 NGZ = 33 (NGX =280 NGY =180 NGZ =140) 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 876 (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 : 4416 total energy-change (2. order) : 0.3836993E+04 (-0.2637799E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -13277.87578499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1781.98313323 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01557921 eigenvalues EBANDS = -1415.65695275 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3836.99263773 eV energy without entropy = 3837.00821694 energy(sigma->0) = 3837.00042733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4256309E+04 (-0.4167678E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -13277.87578499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1781.98313323 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5671.98183121 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.31666152 eV energy without entropy = -419.31666152 energy(sigma->0) = -419.31666152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3283638E+03 (-0.3270660E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -13277.87578499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1781.98313323 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6000.34558154 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -747.68041185 eV energy without entropy = -747.68041185 energy(sigma->0) = -747.68041185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) :-0.6744878E+01 (-0.6727680E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -13277.87578499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1781.98313323 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6007.09045981 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.42529012 eV energy without entropy = -754.42529012 energy(sigma->0) = -754.42529012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.3964274E+00 (-0.3962960E+00) number of electron 560.0000007 magnetization augmentation part 42.6272751 magnetization Broyden mixing: rms(total) = 0.12669E+02 rms(broyden)= 0.12667E+02 rms(prec ) = 0.13187E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -13277.87578499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1781.98313323 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6007.48688719 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.82171750 eV energy without entropy = -754.82171750 energy(sigma->0) = -754.82171750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7800837E+02 (-0.3259403E+02) number of electron 560.0000006 magnetization augmentation part 35.2860255 magnetization Broyden mixing: rms(total) = 0.67911E+01 rms(broyden)= 0.67904E+01 rms(prec ) = 0.68386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6371 1.6371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14129.76563647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1841.62233053 PAW double counting = 41309.75896444 -40949.98036472 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5114.65166426 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.81334485 eV energy without entropy = -676.81334485 energy(sigma->0) = -676.81334485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3535666E+00 (-0.2101031E+01) number of electron 560.0000006 magnetization augmentation part 34.9766964 magnetization Broyden mixing: rms(total) = 0.15988E+01 rms(broyden)= 0.15988E+01 rms(prec ) = 0.16400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 1.1075 1.8237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14292.27132256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.45361833 PAW double counting = 58203.32949835 -57846.04842140 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4961.83330977 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.16691141 eV energy without entropy = -677.16691141 energy(sigma->0) = -677.16691141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.8410066E-01 (-0.1188385E+00) number of electron 560.0000007 magnetization augmentation part 35.2211180 magnetization Broyden mixing: rms(total) = 0.38137E+00 rms(broyden)= 0.38136E+00 rms(prec ) = 0.41516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 1.0656 1.3243 2.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14316.01008984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.42846981 PAW double counting = 62808.37144068 -62452.32465197 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4938.75100507 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.08281075 eV energy without entropy = -677.08281075 energy(sigma->0) = -677.08281075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3265216E-01 (-0.1816162E-01) number of electron 560.0000007 magnetization augmentation part 35.1450655 magnetization Broyden mixing: rms(total) = 0.98901E-01 rms(broyden)= 0.98893E-01 rms(prec ) = 0.11925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 2.3405 1.0815 1.0815 1.7328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14352.35516167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.06935904 PAW double counting = 64212.14134579 -63857.01310723 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4904.16092449 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.11546291 eV energy without entropy = -677.11546291 energy(sigma->0) = -677.11546291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.1553154E-01 (-0.4407817E-02) number of electron 560.0000007 magnetization augmentation part 35.1186865 magnetization Broyden mixing: rms(total) = 0.52169E-01 rms(broyden)= 0.52165E-01 rms(prec ) = 0.61604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 2.1853 2.1853 0.9284 1.1289 1.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14363.49623328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.80103451 PAW double counting = 64345.54144771 -63990.46869710 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4893.71157194 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13099445 eV energy without entropy = -677.13099445 energy(sigma->0) = -677.13099445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2321043E-02 (-0.9189324E-03) number of electron 560.0000007 magnetization augmentation part 35.1277785 magnetization Broyden mixing: rms(total) = 0.19653E-01 rms(broyden)= 0.19649E-01 rms(prec ) = 0.27888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 2.5074 2.2915 1.3414 1.0588 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14365.77284585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.88669750 PAW double counting = 64204.73655240 -63849.55972636 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4891.62701883 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13331549 eV energy without entropy = -677.13331549 energy(sigma->0) = -677.13331549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1601474E-03 (-0.2991885E-03) number of electron 560.0000007 magnetization augmentation part 35.1277308 magnetization Broyden mixing: rms(total) = 0.84380E-02 rms(broyden)= 0.84355E-02 rms(prec ) = 0.13168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 2.8462 2.3782 1.6909 1.0449 1.0449 1.0394 1.0394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14369.01321080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.05714249 PAW double counting = 64215.84673433 -63860.63522470 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4888.59194260 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13347564 eV energy without entropy = -677.13347564 energy(sigma->0) = -677.13347564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1772767E-03 (-0.1311567E-03) number of electron 560.0000007 magnetization augmentation part 35.1278955 magnetization Broyden mixing: rms(total) = 0.50722E-02 rms(broyden)= 0.50698E-02 rms(prec ) = 0.68710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6198 3.2663 2.3814 1.9045 0.9424 1.1147 1.1147 1.1173 1.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14370.27023754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.09739227 PAW double counting = 64216.12740348 -63860.88901393 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4887.40186828 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13329836 eV energy without entropy = -677.13329836 energy(sigma->0) = -677.13329836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5857737E-04 (-0.4207562E-04) number of electron 560.0000007 magnetization augmentation part 35.1277504 magnetization Broyden mixing: rms(total) = 0.25524E-02 rms(broyden)= 0.25509E-02 rms(prec ) = 0.33363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 3.5428 2.4412 2.2640 1.5241 1.0936 1.0936 0.9510 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14370.65966263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.10035289 PAW double counting = 64222.36353511 -63867.12443145 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4887.01605934 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13323978 eV energy without entropy = -677.13323978 energy(sigma->0) = -677.13323978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1034043E-04 (-0.7934357E-05) number of electron 560.0000007 magnetization augmentation part 35.1270024 magnetization Broyden mixing: rms(total) = 0.14368E-02 rms(broyden)= 0.14361E-02 rms(prec ) = 0.17311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6396 3.7928 2.4290 2.3376 1.5327 0.9998 1.0410 1.0772 1.0772 1.0544 1.0544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14370.72719250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.09611939 PAW double counting = 64227.45625248 -63872.22593522 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4886.93549923 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13322944 eV energy without entropy = -677.13322944 energy(sigma->0) = -677.13322944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1038781E-05 (-0.2217602E-05) number of electron 560.0000007 magnetization augmentation part 35.1270024 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1102.61014266 Ewald energy TEWEN = -20508.69766772 -Hartree energ DENC = -14370.71700702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.09318817 PAW double counting = 64225.78651477 -63870.55969317 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4886.93925679 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.13322841 eV energy without entropy = -677.13322841 energy(sigma->0) = -677.13322841 -------------------------------------------------------------------------------------------------------- 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 -35.6690 2 -35.6690 3 -35.3064 4 -35.3064 5 -35.2483 6 -35.2483 7 -35.2483 8 -35.2483 9 -39.3420 10 -40.2866 11 -39.2179 12 -39.2179 13 -39.1465 14 -39.1465 15 -39.1465 16 -39.1465 17 -95.1184 18 -95.1184 19 -95.1184 20 -95.1184 21 -95.0204 22 -95.0204 23 -95.0204 24 -95.0204 25 -94.0990 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22.81549 3.20074 2.63287 0.010553 -0.007824 0.008640 16.24189 3.20074 6.78758 -0.010553 -0.007824 -0.008640 6.25826 4.92639 6.84637 -0.010553 0.007824 -0.008640 12.83186 4.92639 2.69166 0.010553 0.007824 0.008640 13.11191 0.00000 7.77677 -0.002775 0.000000 -0.004419 5.97822 0.00000 1.76127 0.002775 0.000000 0.004419 12.20388 0.00000 9.09702 0.003365 0.000000 0.001987 6.88624 0.00000 0.44102 -0.003365 0.000000 -0.001987 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1332284055 eV energy without entropy= -677.1332284055 energy(sigma->0) = -677.13322841 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.7886804E-02 (-0.5216451E-01) number of electron 560.0000009 magnetization augmentation part 35.1549657 magnetization free energy = -0.677141116249E+03 energy without entropy= -0.677141116249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4865110E-02 (-0.2009353E-02) number of electron 560.0000009 magnetization augmentation part 35.1143854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 1.2475 free energy = -0.677136251139E+03 energy without entropy= -0.677136251139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7733290E-03 (-0.3369110E-03) number of electron 560.0000009 magnetization augmentation part 35.1062129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 1.1568 1.5165 free energy = -0.677135477810E+03 energy without entropy= -0.677135477810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1287986E-03 (-0.5602310E-04) number of electron 560.0000009 magnetization augmentation part 35.1162666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 2.0253 1.0253 1.0253 free energy = -0.677135349011E+03 energy without entropy= -0.677135349011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3143361E-04 (-0.8132255E-05) number of electron 560.0000009 magnetization augmentation part 35.1160544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 1.0015 1.0015 1.9270 1.9270 free energy = -0.677135317577E+03 energy without entropy= -0.677135317577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1388819E-04 (-0.2724181E-05) number of electron 560.0000009 magnetization augmentation part 35.1167375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 2.2225 1.7626 0.9632 0.9632 1.0765 free energy = -0.677135303689E+03 energy without entropy= -0.677135303689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2781962E-05 (-0.4697828E-06) number of electron 560.0000009 magnetization augmentation part 35.1167375 magnetization free energy = -0.677135300907E+03 energy without entropy= -0.677135300907E+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 -35.6790 2 -35.6790 3 -35.3193 4 -35.3193 5 -35.2627 6 -35.2627 7 -35.2627 8 -35.2627 9 -39.3383 10 -40.2957 11 -39.2368 12 -39.2368 13 -39.1571 14 -39.1571 15 -39.1571 16 -39.1571 17 -95.1285 18 -95.1285 19 -95.1285 20 -95.1285 21 -95.0204 22 -95.0204 23 -95.0204 24 -95.0204 25 -94.1104 26 -94.1104 27 -94.1800 28 -94.1800 29 -93.4032 30 -93.4031 31 -93.4032 32 -93.4031 33 -74.5778 34 -74.5778 35 -74.5778 36 -74.5778 37 -74.5551 38 -74.5551 39 -74.5551 40 -74.5551 41 -74.6508 42 -74.6508 43 -74.6508 44 -74.6508 45 -74.7872 46 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----------------------------------------------------------------------------------------------- -.838E-10 -.781E-10 0.368E-09 -.252E-12 -.296E-12 0.000E+00 -.213E-13 -.142E-20 -.160E-13 0.242E-11 0.119E-10 -.211E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39151 -0.00000 3.95544 -0.008279 0.000000 -0.004783 5.71391 -0.00000 5.58762 0.008279 -0.000000 0.004783 3.00477 -0.00000 9.05157 0.003843 -0.000000 0.017858 16.10065 -0.00000 0.49150 -0.003843 0.000000 -0.017858 23.05752 4.96518 8.04459 0.001127 -0.002245 0.002141 16.03142 4.96518 1.38030 -0.001127 -0.002245 -0.002141 6.03966 3.16053 1.43938 -0.001127 0.002245 -0.002141 13.06576 3.16053 8.10368 0.001127 0.002245 0.002141 9.55271 -0.00000 4.77153 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.55683 4.06286 4.80107 -0.000000 0.000000 -0.000000 14.54859 4.06286 4.74199 -0.000000 0.000000 -0.000000 19.78061 3.98188 2.28936 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0.016538 20.56448 6.30161 2.49131 0.002583 0.010314 0.004113 18.52445 6.30161 6.93358 -0.002583 0.010314 -0.004113 8.53269 1.82410 6.99266 -0.002583 -0.010314 -0.004113 10.57273 1.82410 2.55040 0.002583 -0.010314 0.004113 20.59746 1.66041 6.21035 -0.012046 -0.000896 0.019732 18.49148 1.66041 3.21454 0.012046 -0.000896 -0.019732 8.49972 6.46530 3.27362 0.012046 0.000896 -0.019732 10.60570 6.46530 6.26944 -0.012046 0.000896 0.019732 19.06062 1.41414 6.45639 0.017569 0.008989 -0.015448 20.02831 1.41414 2.96850 -0.017569 0.008989 0.015448 10.03655 6.71157 3.02759 -0.017569 -0.008989 0.015448 9.06887 6.71157 6.51547 0.017569 -0.008989 -0.015448 3.83363 2.04146 3.15608 -0.009545 0.018090 0.001924 15.27179 2.04146 6.38698 0.009545 0.018090 -0.001924 25.26355 6.08425 6.32790 0.009545 -0.018090 -0.001924 13.82539 6.08425 3.09699 -0.009545 -0.018090 0.001924 22.83451 3.19980 2.63422 -0.005065 0.000085 0.001756 16.25442 3.19980 6.79067 0.005065 0.000085 -0.001756 6.26267 4.92591 6.84976 0.005065 -0.000085 -0.001756 12.84275 4.92591 2.69330 -0.005065 -0.000085 0.001756 13.12225 -0.00000 7.78071 -0.031955 -0.000000 0.004000 5.98318 -0.00000 1.76235 0.031955 0.000000 -0.004000 12.21374 -0.00000 9.10206 0.001021 0.000000 -0.055257 6.89168 -0.00000 0.44100 -0.001021 -0.000000 0.055257 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1353009072 eV energy without entropy= -677.1353009072 energy(sigma->0) = -677.13530091 d Force = 0.2548745E-03[-0.170E-02, 0.221E-02] d Energy = 0.2072502E-02-0.182E-02 d Force =-0.6609821E+00[-0.663E+00,-0.659E+00] d Ewald =-0.7729472E+01 0.707E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.002073 1 .order -0.002011 -0.004982 0.000960 (g-gl).g = 0.498E-02 g.g = 0.498E-02 gl.gl = 0.000E+00 g(Force) = 0.220E-02 g(Stress)= 0.278E-02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.84651 (harmonic = 0.83844) maximal distance =0.00159573 next E = -677.135374 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.1961087E-03 (-0.1225107E-02) number of electron 560.0000009 magnetization augmentation part 35.1126794 magnetization free energy = -0.677135499798E+03 energy without entropy= -0.677135499798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1148894E-03 (-0.4753590E-04) number of electron 560.0000009 magnetization augmentation part 35.1189540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 1.2518 free energy = -0.677135384909E+03 energy without entropy= -0.677135384909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1889114E-04 (-0.7382164E-05) number of electron 560.0000009 magnetization augmentation part 35.1201884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 1.1225 1.5707 free energy = -0.677135366017E+03 energy without entropy= -0.677135366017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7439230E-06 (-0.1094968E-05) number of electron 560.0000009 magnetization augmentation part 35.1201884 magnetization free energy = -0.677135365273E+03 energy without entropy= -0.677135365273E+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 -35.6778 2 -35.6778 3 -35.3177 4 -35.3177 5 -35.2610 6 -35.2611 7 -35.2610 8 -35.2611 9 -39.3373 10 -40.2932 11 -39.2346 12 -39.2346 13 -39.1550 14 -39.1550 15 -39.1550 16 -39.1550 17 -95.1268 18 -95.1268 19 -95.1268 20 -95.1268 21 -95.0201 22 -95.0201 23 -95.0201 24 -95.0201 25 -94.1091 26 -94.1091 27 -94.1792 28 -94.1792 29 -93.4020 30 -93.4020 31 -93.4020 32 -93.4020 33 -74.5786 34 -74.5786 35 -74.5786 36 -74.5786 37 -74.5547 38 -74.5547 39 -74.5547 40 -74.5547 41 -74.6495 42 -74.6495 43 -74.6495 44 -74.6495 45 -74.7881 46 -74.7880 47 -74.7881 48 -74.7880 49 -74.7659 50 -74.7660 51 -74.7659 52 -74.7660 53 -74.6456 54 -74.6456 55 -74.6456 56 -74.6456 57 -74.7061 58 -74.7061 59 -74.7061 60 -74.7061 61 -74.3345 62 -74.3345 63 -74.3345 64 -74.3345 65 -75.6296 66 -75.6296 67 -75.0874 68 -75.0874 69 -75.3666 70 -75.3667 71 -75.3666 72 -75.3667 73 -74.9544 74 -74.9544 75 -74.9544 76 -74.9544 77 -75.0526 78 -75.0526 79 -75.0526 80 -75.0526 81 -75.2240 82 -75.2240 83 -75.2240 84 -75.2240 85 -75.1733 86 -75.1733 87 -39.0806 88 -39.0806 89 -38.8886 90 -38.8886 91 -38.0829 92 -38.0829 93 -39.1646 94 -39.1646 95 -38.4031 96 -38.4031 97 -38.4031 98 -38.4031 99 -39.0211 100 -39.0211 101 -39.0211 102 -39.0211 103 -38.3001 104 -38.2999 105 -38.3001 106 -38.2999 107 -38.6462 108 -38.6462 109 -38.6462 110 -38.6462 111 -38.8499 112 -38.8500 113 -38.8499 114 -38.8500 115 -38.4311 116 -38.4311 117 -38.4311 118 -38.4311 119 -38.7639 120 -38.7639 121 -38.7639 122 -38.7639 123 -38.4158 124 -38.4158 125 -38.4158 126 -38.4158 127 -38.6887 128 -38.6887 129 -38.7807 130 -38.7807 E-fermi : -0.4016 XC(G=0): -8.4017 alpha+bet : -7.5152 Fermi energy: -0.4016322792 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3937 2.00000 2 -28.3937 2.00000 3 -28.0511 2.00000 4 -28.0510 2.00000 5 -27.9855 2.00000 6 -27.9855 2.00000 7 -27.9800 2.00000 8 -27.9799 2.00000 9 -23.4974 2.00000 10 -23.4902 2.00000 11 -23.4379 2.00000 12 -23.4361 2.00000 13 -23.4085 2.00000 14 -23.3989 2.00000 15 -23.3577 2.00000 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-0.014542 -0.006418 0.015226 9.06778 6.71169 6.51504 0.014542 -0.006418 -0.015226 3.83322 2.04159 3.15583 -0.009200 0.013777 0.001262 15.26986 2.04159 6.38646 0.009200 0.013777 -0.001262 25.26036 6.08434 6.32742 0.009200 -0.013777 -0.001262 13.82372 6.08434 3.09679 -0.009200 -0.013777 0.001262 22.83159 3.19995 2.63401 -0.002935 -0.001069 0.002659 16.25250 3.19995 6.79020 0.002935 -0.001069 -0.002659 6.26199 4.92598 6.84924 0.002935 0.001069 -0.002659 12.84108 4.92598 2.69305 -0.002935 0.001069 0.002659 13.12066 -0.00000 7.78011 -0.027709 -0.000000 0.002810 5.98241 -0.00000 1.76218 0.027709 0.000000 -0.002810 12.21223 -0.00000 9.10129 0.001372 0.000000 -0.046489 6.89084 -0.00000 0.44100 -0.001372 -0.000000 0.046489 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1353652735 eV energy without entropy= -677.1353652735 energy(sigma->0) = -677.13536527 d Force = 0.2166057E-03[ 0.173E-03, 0.260E-03] d Energy = 0.6436629E-04 0.152E-03 d Force = 0.1017061E+00[ 0.102E+00, 0.102E+00] d Ewald = 0.1186042E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2969839E-02 (-0.1839711E-01) number of electron 560.0000012 magnetization augmentation part 35.1378534 magnetization free energy = -0.677138335856E+03 energy without entropy= -0.677138335856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1161051E-02 (-0.7061624E-03) number of electron 560.0000012 magnetization augmentation part 35.1187742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 1.1598 free energy = -0.677137174805E+03 energy without entropy= -0.677137174805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2704562E-03 (-0.7568363E-04) number of electron 560.0000012 magnetization augmentation part 35.1153353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.1949 1.3607 free energy = -0.677136904349E+03 energy without entropy= -0.677136904349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.5490738E-04 (-0.1469076E-04) number of electron 560.0000012 magnetization augmentation part 35.1196498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 1.8892 1.0222 1.0222 free energy = -0.677136849442E+03 energy without entropy= -0.677136849442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1333877E-04 (-0.2242597E-05) number of electron 560.0000012 magnetization augmentation part 35.1196215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.1283 1.0519 1.0552 1.0552 free energy = -0.677136836103E+03 energy without entropy= -0.677136836103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5172136E-05 (-0.4545887E-06) number of electron 560.0000012 magnetization augmentation part 35.1196215 magnetization free energy = -0.677136830931E+03 energy without entropy= -0.677136830931E+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 -35.6809 2 -35.6809 3 -35.3186 4 -35.3186 5 -35.2647 6 -35.2647 7 -35.2647 8 -35.2647 9 -39.3519 10 -40.2959 11 -39.2371 12 -39.2371 13 -39.1676 14 -39.1676 15 -39.1676 16 -39.1676 17 -95.1312 18 -95.1312 19 -95.1312 20 -95.1312 21 -95.0203 22 -95.0203 23 -95.0203 24 -95.0203 25 -94.1085 26 -94.1085 27 -94.1797 28 -94.1797 29 -93.4012 30 -93.4012 31 -93.4012 32 -93.4012 33 -74.5814 34 -74.5814 35 -74.5814 36 -74.5814 37 -74.5609 38 -74.5609 39 -74.5609 40 -74.5609 41 -74.6569 42 -74.6569 43 -74.6569 44 -74.6569 45 -74.7973 46 -74.7973 47 -74.7973 48 -74.7973 49 -74.7659 50 -74.7660 51 -74.7659 52 -74.7660 53 -74.6497 54 -74.6497 55 -74.6497 56 -74.6497 57 -74.7025 58 -74.7025 59 -74.7025 60 -74.7025 61 -74.3312 62 -74.3312 63 -74.3312 64 -74.3312 65 -75.6329 66 -75.6329 67 -75.0975 68 -75.0975 69 -75.3698 70 -75.3698 71 -75.3698 72 -75.3698 73 -74.9652 74 -74.9652 75 -74.9652 76 -74.9652 77 -75.0594 78 -75.0594 79 -75.0594 80 -75.0594 81 -75.2265 82 -75.2265 83 -75.2265 84 -75.2265 85 -75.1770 86 -75.1770 87 -39.0843 88 -39.0843 89 -38.8954 90 -38.8954 91 -38.0962 92 -38.0962 93 -39.1753 94 -39.1753 95 -38.4082 96 -38.4083 97 -38.4082 98 -38.4083 99 -39.0240 100 -39.0240 101 -39.0240 102 -39.0240 103 -38.3167 104 -38.3165 105 -38.3167 106 -38.3165 107 -38.6536 108 -38.6536 109 -38.6536 110 -38.6536 111 -38.8564 112 -38.8565 113 -38.8564 114 -38.8565 115 -38.4398 116 -38.4398 117 -38.4398 118 -38.4398 119 -38.7694 120 -38.7694 121 -38.7694 122 -38.7694 123 -38.4175 124 -38.4175 125 -38.4175 126 -38.4175 127 -38.6947 128 -38.6947 129 -38.7891 130 -38.7891 E-fermi : -0.4115 XC(G=0): -8.3991 alpha+bet : -7.5111 Fermi energy: -0.4114738804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3969 2.00000 2 -28.3969 2.00000 3 -28.0521 2.00000 4 -28.0520 2.00000 5 -27.9892 2.00000 6 -27.9891 2.00000 7 -27.9836 2.00000 8 -27.9836 2.00000 9 -23.5028 2.00000 10 -23.4955 2.00000 11 -23.4431 2.00000 12 -23.4413 2.00000 13 -23.4103 2.00000 14 -23.4007 2.00000 15 -23.3596 2.00000 16 -23.3522 2.00000 17 -20.3505 2.00000 18 -20.3351 2.00000 19 -20.0692 2.00000 20 -20.0515 2.00000 21 -20.0440 2.00000 22 -20.0431 2.00000 23 -19.9630 2.00000 24 -19.9602 2.00000 25 -19.8761 2.00000 26 -19.8721 2.00000 27 -19.8312 2.00000 28 -19.8250 2.00000 29 -19.7548 2.00000 30 -19.7411 2.00000 31 -19.7390 2.00000 32 -19.7360 2.00000 33 -19.7020 2.00000 34 -19.6884 2.00000 35 -19.6316 2.00000 36 -19.6171 2.00000 37 -19.5003 2.00000 38 -19.4874 2.00000 39 -19.3550 2.00000 40 -19.3314 2.00000 41 -19.3299 2.00000 42 -19.2937 2.00000 43 -19.2873 2.00000 44 -19.2864 2.00000 45 -19.2757 2.00000 46 -19.2730 2.00000 47 -19.2704 2.00000 48 -19.2412 2.00000 49 -19.2327 2.00000 50 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39555 -0.00000 3.95608 -0.006147 0.000000 -0.004447 5.71583 -0.00000 5.58889 0.006147 -0.000000 0.004447 3.00582 -0.00000 9.05402 0.003371 -0.000000 0.017489 16.10556 -0.00000 0.49095 -0.003371 0.000000 -0.017489 23.06484 4.96428 8.04620 0.002272 -0.002512 0.001893 16.03635 4.96428 1.38045 -0.002272 -0.002512 -0.001893 6.04145 3.16005 1.43961 -0.002272 0.002512 -0.001893 13.06993 3.16005 8.10536 0.002272 0.002512 0.001893 9.55569 -0.00000 4.77248 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.55824 4.06217 4.80206 0.000000 0.000000 -0.000000 14.55314 4.06217 4.74290 0.000000 0.000000 -0.000000 19.78680 3.98135 2.29000 -0.001021 -0.002776 -0.004241 19.31439 3.98135 7.13664 0.001021 -0.002776 0.004241 9.31949 4.14298 7.19580 0.001021 0.002776 0.004241 9.79190 4.14298 2.34916 -0.001021 0.002776 -0.004241 21.46188 5.31543 4.87989 -0.011648 0.009363 -0.009750 17.63931 5.31543 4.54676 0.011648 0.009363 0.009750 7.64441 2.80891 4.60591 0.011648 -0.009363 0.009750 11.46697 2.80891 4.93905 -0.011648 -0.009363 -0.009750 17.14721 2.72293 9.35886 0.002755 0.000595 -0.002036 21.95399 2.72293 0.06779 -0.002755 0.000595 0.002036 11.95908 5.40141 0.12695 -0.002755 -0.000595 0.002036 7.15230 5.40141 9.41802 0.002755 -0.000595 -0.002036 4.16745 -0.00000 2.66165 0.003160 -0.000000 0.005416 14.94393 -0.00000 6.88331 -0.003160 0.000000 -0.005416 2.19715 -0.00000 5.97853 -0.001445 -0.000000 0.008442 16.91423 -0.00000 3.56644 0.001445 0.000000 -0.008442 23.51480 6.34468 1.15566 0.003840 0.002631 0.000864 15.58639 6.34468 8.27099 -0.003840 0.002631 -0.000864 5.59149 1.77966 8.33015 -0.003840 -0.002631 -0.000864 13.51989 1.77966 1.21482 0.003840 -0.002631 0.000864 20.54319 3.71137 8.76347 -0.001211 0.017808 -0.017253 18.55800 3.71137 0.66318 0.001211 0.017808 0.017253 8.56310 4.41297 0.72234 0.001211 -0.017808 0.017253 10.54828 4.41297 8.82263 -0.001211 -0.017808 -0.017253 21.05185 4.26000 3.94001 0.011247 -0.002269 0.014183 18.04934 4.26000 5.48663 -0.011247 -0.002269 -0.014183 8.05444 3.86434 5.54579 -0.011247 0.002269 -0.014183 11.05694 3.86434 3.99917 0.011247 0.002269 0.014183 20.90454 5.05698 6.23154 0.022514 0.008792 -0.032443 18.19665 5.05698 3.19511 -0.022514 0.008792 0.032443 8.20175 3.06736 3.25427 -0.022514 -0.008792 0.032443 10.90963 3.06736 6.29070 0.022514 -0.008792 -0.032443 21.00935 6.65921 4.36592 0.016062 -0.010443 0.015016 18.09184 6.65921 5.06072 -0.016062 -0.010443 -0.015016 8.09694 1.46513 5.11988 -0.016062 0.010443 -0.015016 11.01445 1.46513 4.42508 0.016062 0.010443 0.015016 20.55979 1.34745 9.41200 0.003731 -0.018532 0.005757 18.54141 1.34745 0.01465 -0.003731 -0.018532 -0.005757 8.54650 6.77689 0.07381 -0.003731 0.018532 -0.005757 10.56488 6.77689 9.47116 0.003731 0.018532 0.005757 21.50474 3.08649 1.44791 0.013149 0.001622 0.013328 17.59645 3.08649 7.97874 -0.013149 0.001622 -0.013328 7.60154 5.03785 8.03790 -0.013149 -0.001622 -0.013328 11.50984 5.03785 1.50707 0.013149 -0.001622 0.013328 22.95251 5.38844 4.97442 -0.057217 -0.004521 -0.001007 16.14868 5.38844 4.45223 0.057217 -0.004521 0.001007 6.15377 2.73590 4.51139 0.057217 0.004521 0.001007 12.95761 2.73590 5.03358 -0.057217 0.004521 -0.001007 3.43575 2.69058 0.11784 -0.020880 -0.007931 0.004657 15.67564 2.69058 9.42713 0.020880 -0.007931 -0.004657 25.67054 5.43376 9.36797 0.020880 0.007931 -0.004657 13.43065 5.43376 0.05868 -0.020880 0.007931 0.004657 1.07860 -0.00000 3.08942 0.007677 -0.000000 0.025148 18.03278 -0.00000 6.45554 -0.007677 0.000000 -0.025148 9.96126 -0.00000 6.78318 0.011430 -0.000000 0.008328 9.15012 -0.00000 2.76179 -0.011430 0.000000 -0.008328 3.72655 2.78428 6.24061 0.009234 -0.004791 0.005106 15.38483 2.78428 3.30435 -0.009234 -0.004791 -0.005106 25.37974 5.34006 3.24520 -0.009234 0.004791 -0.005106 13.72145 5.34006 6.18145 0.009234 0.004791 0.005106 20.48738 5.84479 1.62189 0.007169 0.002368 -0.000609 18.61381 5.84479 7.80475 -0.007169 0.002368 0.000609 8.61891 2.27955 7.86391 -0.007169 -0.002368 0.000609 10.49248 2.27955 1.68105 0.007169 -0.002368 -0.000609 19.75881 2.12054 6.38767 -0.003670 -0.004110 0.007575 19.34238 2.12054 3.03898 0.003670 -0.004110 -0.007575 9.34748 6.00380 3.09814 0.003670 0.004110 -0.007575 9.76391 6.00380 6.44683 -0.003670 0.004110 0.007575 3.68900 3.01381 3.25416 -0.006703 -0.005900 0.009002 15.42238 3.01381 6.29081 0.006703 -0.005900 -0.009002 25.41729 5.11052 6.23165 0.006703 0.005900 -0.009002 13.68391 5.11052 3.19500 -0.006703 0.005900 0.009002 12.19434 -0.00000 8.12096 0.012857 -0.000000 0.001754 6.91705 -0.00000 1.42400 -0.012857 0.000000 -0.001754 1.94557 -0.00000 2.61491 0.000108 -0.000000 0.018632 17.16581 -0.00000 6.93006 -0.000108 0.000000 -0.018632 1.37132 -0.00000 4.04232 0.007149 -0.000000 0.008531 17.74007 -0.00000 5.50264 -0.007149 0.000000 -0.008531 10.86508 -0.00000 7.22221 -0.021814 0.000000 -0.008344 8.24630 -0.00000 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20.60373 1.66006 6.21208 -0.006385 -0.005827 0.018596 18.49747 1.66006 3.21457 0.006385 -0.005827 -0.018596 8.50256 6.46428 3.27373 0.006385 0.005827 -0.018596 10.60882 6.46428 6.27124 -0.006385 0.005827 0.018596 19.06679 1.41390 6.45720 0.008006 -0.002913 -0.014508 20.03440 1.41390 2.96945 -0.008006 -0.002913 0.014508 10.03949 6.71044 3.02861 -0.008006 0.002913 0.014508 9.07189 6.71044 6.51636 0.008006 0.002913 -0.014508 3.83458 2.04121 3.15671 -0.005064 -0.002188 0.000504 15.27680 2.04121 6.38825 0.005064 -0.002188 -0.000504 25.27171 6.08313 6.32909 0.005064 0.002188 -0.000504 13.82949 6.08313 3.09755 -0.005064 0.002188 0.000504 22.84178 3.19914 2.63479 0.004471 -0.000398 0.007258 16.25941 3.19914 6.79185 -0.004471 -0.000398 -0.007258 6.26450 4.92520 6.85101 -0.004471 0.000398 -0.007258 12.84688 4.92520 2.69395 0.004471 0.000398 0.007258 13.12586 -0.00000 7.78227 -0.018905 -0.000000 0.001658 5.98553 -0.00000 1.76270 0.018905 0.000000 -0.001658 12.21760 -0.00000 9.10320 0.004210 0.000000 -0.023904 6.89378 -0.00000 0.44176 -0.004210 -0.000000 0.023904 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1368309307 eV energy without entropy= -677.1368309307 energy(sigma->0) = -677.13683093 d Force = 0.9601674E-03[ 0.501E-03, 0.142E-02] d Energy = 0.1465657E-02-0.505E-03 d Force =-0.3844082E+01[-0.385E+01,-0.384E+01] d Ewald =-0.6761168E+01 0.292E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001466 1 .order -0.001418 -0.002058 -0.000779 (g-gl).g = 0.654E-02 g.g = 0.642E-02 gl.gl = 0.498E-02 g(Force) = 0.580E-02 g(Stress)= 0.624E-03 ortho =-0.121E-03 gamma = 1.31357 trial = 0.32849 opt step = 0.47958 (harmonic = 0.52863) maximal distance =0.00142021 next E = -677.137015 (d E = -0.00165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5384978E-03 (-0.3887111E-02) number of electron 560.0000014 magnetization augmentation part 35.1286591 magnetization free energy = -0.677137374601E+03 energy without entropy= -0.677137374601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2408544E-03 (-0.1485807E-03) number of electron 560.0000014 magnetization augmentation part 35.1202292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1639 1.1639 free energy = -0.677137133746E+03 energy without entropy= -0.677137133746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5730431E-04 (-0.1582146E-04) number of electron 560.0000014 magnetization augmentation part 35.1187418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 1.1689 1.4011 free energy = -0.677137076442E+03 energy without entropy= -0.677137076442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1395593E-04 (-0.3003863E-05) number of electron 560.0000014 magnetization augmentation part 35.1206675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 1.9049 1.0257 1.0257 free energy = -0.677137062486E+03 energy without entropy= -0.677137062486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4661539E-05 (-0.5645926E-06) number of electron 560.0000014 magnetization augmentation part 35.1206675 magnetization free energy = -0.677137057824E+03 energy without entropy= -0.677137057824E+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 -35.6824 2 -35.6824 3 -35.3187 4 -35.3187 5 -35.2664 6 -35.2664 7 -35.2664 8 -35.2664 9 -39.3592 10 -40.2966 11 -39.2381 12 -39.2381 13 -39.1737 14 -39.1737 15 -39.1737 16 -39.1737 17 -95.1335 18 -95.1335 19 -95.1335 20 -95.1335 21 -95.0204 22 -95.0204 23 -95.0204 24 -95.0204 25 -94.1079 26 -94.1079 27 -94.1797 28 -94.1797 29 -93.4007 30 -93.4006 31 -93.4007 32 -93.4006 33 -74.5828 34 -74.5828 35 -74.5828 36 -74.5828 37 -74.5642 38 -74.5642 39 -74.5642 40 -74.5642 41 -74.6605 42 -74.6605 43 -74.6605 44 -74.6605 45 -74.8021 46 -74.8021 47 -74.8021 48 -74.8021 49 -74.7661 50 -74.7661 51 -74.7661 52 -74.7661 53 -74.6514 54 -74.6514 55 -74.6514 56 -74.6514 57 -74.7009 58 -74.7009 59 -74.7009 60 -74.7009 61 -74.3293 62 -74.3292 63 -74.3293 64 -74.3292 65 -75.6343 66 -75.6343 67 -75.1026 68 -75.1026 69 -75.3712 70 -75.3712 71 -75.3712 72 -75.3712 73 -74.9705 74 -74.9705 75 -74.9705 76 -74.9705 77 -75.0627 78 -75.0627 79 -75.0627 80 -75.0627 81 -75.2276 82 -75.2276 83 -75.2276 84 -75.2276 85 -75.1788 86 -75.1788 87 -39.0860 88 -39.0860 89 -38.8984 90 -38.8984 91 -38.1028 92 -38.1028 93 -39.1809 94 -39.1809 95 -38.4103 96 -38.4104 97 -38.4103 98 -38.4104 99 -39.0250 100 -39.0250 101 -39.0250 102 -39.0250 103 -38.3248 104 -38.3246 105 -38.3248 106 -38.3246 107 -38.6574 108 -38.6574 109 -38.6574 110 -38.6574 111 -38.8595 112 -38.8596 113 -38.8595 114 -38.8596 115 -38.4439 116 -38.4439 117 -38.4439 118 -38.4439 119 -38.7716 120 -38.7716 121 -38.7716 122 -38.7716 123 -38.4180 124 -38.4181 125 -38.4180 126 -38.4181 127 -38.6975 128 -38.6975 129 -38.7930 130 -38.7930 E-fermi : -0.4132 XC(G=0): -8.3979 alpha+bet : -7.5092 Fermi energy: -0.4132390958 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3983 2.00000 2 -28.3983 2.00000 3 -28.0522 2.00000 4 -28.0521 2.00000 5 -27.9908 2.00000 6 -27.9907 2.00000 7 -27.9853 2.00000 8 -27.9852 2.00000 9 -23.5056 2.00000 10 -23.4983 2.00000 11 -23.4459 2.00000 12 -23.4441 2.00000 13 -23.4110 2.00000 14 -23.4014 2.00000 15 -23.3603 2.00000 16 -23.3529 2.00000 17 -20.3529 2.00000 18 -20.3375 2.00000 19 -20.0733 2.00000 20 -20.0559 2.00000 21 -20.0457 2.00000 22 -20.0445 2.00000 23 -19.9646 2.00000 24 -19.9618 2.00000 25 -19.8774 2.00000 26 -19.8733 2.00000 27 -19.8328 2.00000 28 -19.8264 2.00000 29 -19.7593 2.00000 30 -19.7455 2.00000 31 -19.7437 2.00000 32 -19.7395 2.00000 33 -19.7073 2.00000 34 -19.6925 2.00000 35 -19.6349 2.00000 36 -19.6205 2.00000 37 -19.5054 2.00000 38 -19.4925 2.00000 39 -19.3575 2.00000 40 -19.3337 2.00000 41 -19.3323 2.00000 42 -19.2969 2.00000 43 -19.2913 2.00000 44 -19.2893 2.00000 45 -19.2786 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0.001086 5.98696 -0.00000 1.76294 0.014817 0.000000 -0.001086 12.22007 -0.00000 9.10409 0.005569 0.000000 -0.013497 6.89513 -0.00000 0.44211 -0.005569 -0.000000 0.013497 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1370578245 eV energy without entropy= -677.1370578244 energy(sigma->0) = -677.13705782 d Force = 0.1332948E-03[ 0.360E-04, 0.231E-03] d Energy = 0.2268938E-03-0.936E-04 d Force =-0.1770829E+01[-0.177E+01,-0.177E+01] d Ewald =-0.3112508E+01 0.134E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1162280E-02 (-0.1210573E-01) number of electron 560.0000017 magnetization augmentation part 35.1315329 magnetization free energy = -0.677138224766E+03 energy without entropy= -0.677138224766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9839528E-04 (-0.3573869E-03) number of electron 560.0000017 magnetization augmentation part 35.1238631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 1.0534 free energy = -0.677138126371E+03 energy without entropy= -0.677138126371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8893179E-04 (-0.2031313E-04) number of electron 560.0000017 magnetization augmentation part 35.1225737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 1.0714 1.8352 free energy = -0.677138037439E+03 energy without entropy= -0.677138037439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2099311E-04 (-0.7422606E-05) number of electron 560.0000017 magnetization augmentation part 35.1244766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.2256 0.9946 0.9946 free energy = -0.677138016446E+03 energy without entropy= -0.677138016446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3689151E-05 (-0.9613447E-06) number of electron 560.0000017 magnetization augmentation part 35.1244766 magnetization free energy = -0.677138012757E+03 energy without entropy= -0.677138012757E+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 -35.6845 2 -35.6845 3 -35.3202 4 -35.3202 5 -35.2698 6 -35.2698 7 -35.2698 8 -35.2698 9 -39.3635 10 -40.2951 11 -39.2444 12 -39.2444 13 -39.1760 14 -39.1760 15 -39.1760 16 -39.1760 17 -95.1308 18 -95.1308 19 -95.1308 20 -95.1308 21 -95.0216 22 -95.0216 23 -95.0216 24 -95.0216 25 -94.1090 26 -94.1090 27 -94.1803 28 -94.1803 29 -93.4007 30 -93.4007 31 -93.4007 32 -93.4007 33 -74.5805 34 -74.5805 35 -74.5805 36 -74.5805 37 -74.5597 38 -74.5597 39 -74.5597 40 -74.5597 41 -74.6580 42 -74.6580 43 -74.6580 44 -74.6580 45 -74.8015 46 -74.8015 47 -74.8015 48 -74.8015 49 -74.7663 50 -74.7664 51 -74.7663 52 -74.7664 53 -74.6504 54 -74.6503 55 -74.6504 56 -74.6503 57 -74.7043 58 -74.7043 59 -74.7043 60 -74.7043 61 -74.3357 62 -74.3357 63 -74.3357 64 -74.3357 65 -75.6351 66 -75.6351 67 -75.1066 68 -75.1066 69 -75.3757 70 -75.3757 71 -75.3757 72 -75.3757 73 -74.9745 74 -74.9745 75 -74.9745 76 -74.9745 77 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5.84354 7.80735 0.013636 0.000734 -0.005844 8.62181 2.27888 7.86664 0.013636 -0.000734 -0.005844 10.49654 2.27888 1.68135 -0.013636 -0.000734 0.005844 19.76602 2.11974 6.38996 0.000222 0.007253 0.007457 19.34953 2.11974 3.03945 -0.000222 0.007253 -0.007457 9.35093 6.00268 3.09874 -0.000222 -0.007253 -0.007457 9.76742 6.00268 6.44924 0.000222 -0.007253 0.007457 3.68994 3.01294 3.25573 -0.000558 0.000086 0.012720 15.42840 3.01294 6.29225 0.000558 0.000086 -0.012720 25.42700 5.10948 6.23296 0.000558 -0.000086 -0.012720 13.68854 5.10948 3.19644 -0.000558 -0.000086 0.012720 12.19914 -0.00000 8.12352 -0.013556 0.000000 -0.012898 6.91921 -0.00000 1.42447 0.013556 -0.000000 0.012898 1.94616 -0.00000 2.61696 0.003528 -0.000000 0.014449 17.17219 -0.00000 6.93103 -0.003528 0.000000 -0.014449 1.37221 -0.00000 4.04400 0.009976 -0.000000 0.022370 17.74613 -0.00000 5.50399 -0.009976 0.000000 -0.022370 10.86830 -0.00000 7.22426 0.002961 -0.000000 0.001740 8.25005 -0.00000 2.32373 -0.002961 0.000000 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-0.001664 -0.008389 0.017612 18.50452 1.65943 3.21452 0.001664 -0.008389 -0.017612 8.50592 6.46298 3.27381 0.001664 0.008389 -0.017612 10.61242 6.46298 6.27417 -0.001664 0.008389 0.017612 19.07403 1.41338 6.45843 -0.001036 -0.011160 -0.013059 20.04152 1.41338 2.97098 0.001036 -0.011160 0.013059 10.04292 6.70903 3.03027 0.001036 0.011160 0.013059 9.07543 6.70903 6.51772 -0.001036 0.011160 -0.013059 3.83564 2.04058 3.15772 -0.002584 -0.010649 0.000672 15.28270 2.04058 6.39027 0.002584 -0.010649 -0.000672 25.28131 6.08184 6.33098 0.002584 0.010649 -0.000672 13.83424 6.08184 3.09843 -0.002584 0.010649 0.000672 22.85050 3.19822 2.63580 -0.001458 0.003288 0.004710 16.26505 3.19822 6.79361 0.001458 0.003288 -0.004710 6.26645 4.92420 6.85290 0.001458 -0.003288 -0.004710 12.85190 4.92420 2.69509 -0.001458 -0.003288 0.004710 13.12991 -0.00000 7.78473 0.004819 0.000000 -0.005234 5.98843 -0.00000 1.76326 -0.004819 -0.000000 0.005234 12.22220 -0.00000 9.10528 0.006774 0.000000 -0.002395 6.89614 -0.00000 0.44271 -0.006774 -0.000000 0.002395 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1380127570 eV energy without entropy= -677.1380127570 energy(sigma->0) = -677.13801276 d Force = 0.7939144E-03[ 0.397E-03, 0.119E-02] d Energy = 0.9549325E-03-0.161E-03 d Force =-0.3555123E+01[-0.356E+01,-0.355E+01] d Ewald =-0.4748879E+01 0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000955 1 .order -0.000929 -0.001303 -0.000555 (g-gl).g = 0.270E-02 g.g = 0.339E-02 gl.gl = 0.642E-02 g(Force) = 0.322E-02 g(Stress)= 0.173E-03 ortho = 0.576E-03 gamma = 0.41993 trial = 0.35871 opt step = 0.62444 (harmonic = 0.62444) maximal distance =0.00225737 next E = -677.138192 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.3330959E-03 (-0.6653579E-02) number of electron 560.0000019 magnetization augmentation part 35.1320928 magnetization free energy = -0.677138349542E+03 energy without entropy= -0.677138349542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4544300E-04 (-0.1969116E-03) number of electron 560.0000019 magnetization augmentation part 35.1265201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0552 1.0552 free energy = -0.677138304099E+03 energy without entropy= -0.677138304099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4801724E-04 (-0.1086080E-04) number of electron 560.0000019 magnetization augmentation part 35.1256308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 1.0642 1.8597 free energy = -0.677138256082E+03 energy without entropy= -0.677138256082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1220877E-04 (-0.4009856E-05) number of electron 560.0000019 magnetization augmentation part 35.1270157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.2387 0.9961 0.9961 free energy = -0.677138243873E+03 energy without entropy= -0.677138243873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2546680E-05 (-0.5824094E-06) number of electron 560.0000019 magnetization augmentation part 35.1270157 magnetization free energy = -0.677138241326E+03 energy without entropy= -0.677138241326E+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 -35.6863 2 -35.6863 3 -35.3219 4 -35.3219 5 -35.2730 6 -35.2730 7 -35.2730 8 -35.2730 9 -39.3658 10 -40.2939 11 -39.2495 12 -39.2495 13 -39.1771 14 -39.1771 15 -39.1771 16 -39.1771 17 -95.1289 18 -95.1289 19 -95.1289 20 -95.1289 21 -95.0224 22 -95.0224 23 -95.0224 24 -95.0224 25 -94.1101 26 -94.1101 27 -94.1809 28 -94.1809 29 -93.4010 30 -93.4010 31 -93.4010 32 -93.4010 33 -74.5789 34 -74.5789 35 -74.5789 36 -74.5789 37 -74.5563 38 -74.5563 39 -74.5563 40 -74.5563 41 -74.6559 42 -74.6559 43 -74.6559 44 -74.6559 45 -74.8008 46 -74.8008 47 -74.8008 48 -74.8008 49 -74.7666 50 -74.7666 51 -74.7666 52 -74.7666 53 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alpha+bet : -7.5064 Fermi energy: -0.4129422050 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4021 2.00000 2 -28.4021 2.00000 3 -28.0553 2.00000 4 -28.0552 2.00000 5 -27.9972 2.00000 6 -27.9971 2.00000 7 -27.9916 2.00000 8 -27.9916 2.00000 9 -23.5172 2.00000 10 -23.5099 2.00000 11 -23.4581 2.00000 12 -23.4562 2.00000 13 -23.4092 2.00000 14 -23.3995 2.00000 15 -23.3588 2.00000 16 -23.3513 2.00000 17 -20.3564 2.00000 18 -20.3409 2.00000 19 -20.0826 2.00000 20 -20.0652 2.00000 21 -20.0553 2.00000 22 -20.0541 2.00000 23 -19.9762 2.00000 24 -19.9734 2.00000 25 -19.8826 2.00000 26 -19.8786 2.00000 27 -19.8395 2.00000 28 -19.8337 2.00000 29 -19.7679 2.00000 30 -19.7550 2.00000 31 -19.7510 2.00000 32 -19.7448 2.00000 33 -19.7160 2.00000 34 -19.6981 2.00000 35 -19.6394 2.00000 36 -19.6250 2.00000 37 -19.5145 2.00000 38 -19.5023 2.00000 39 -19.3586 2.00000 40 -19.3369 2.00000 41 -19.3323 2.00000 42 -19.2966 2.00000 43 -19.2944 2.00000 44 -19.2891 2.00000 45 -19.2813 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2.00000 196 -3.1260 2.00000 197 -3.1030 2.00000 198 -3.0456 2.00000 199 -3.0194 2.00000 200 -3.0182 2.00000 201 -2.9769 2.00000 202 -2.8982 2.00000 203 -2.8536 2.00000 204 -2.8424 2.00000 205 -2.8408 2.00000 206 -2.7869 2.00000 207 -2.7703 2.00000 208 -2.7379 2.00000 209 -2.7150 2.00000 210 -2.6557 2.00000 211 -2.5661 2.00000 212 -2.5523 2.00000 213 -2.5438 2.00000 214 -2.5020 2.00000 215 -2.4687 2.00000 216 -2.4504 2.00000 217 -2.3971 2.00000 218 -2.3431 2.00000 219 -2.1970 2.00000 220 -2.1901 2.00000 221 -2.1773 2.00000 222 -2.1055 2.00000 223 -2.0867 2.00000 224 -2.0730 2.00000 225 -2.0657 2.00000 226 -2.0298 2.00000 227 -2.0178 2.00000 228 -2.0096 2.00000 229 -1.9953 2.00000 230 -1.9834 2.00000 231 -1.9611 2.00000 232 -1.9248 2.00000 233 -1.9157 2.00000 234 -1.8956 2.00000 235 -1.8353 2.00000 236 -1.8118 2.00000 237 -1.7914 2.00000 238 -1.7896 2.00000 239 -1.6360 2.00000 240 -1.5929 2.00000 241 -1.5869 2.00000 242 -1.5451 2.00000 243 -1.5277 2.00000 244 -1.5201 2.00000 245 -1.4937 2.00000 246 -1.4932 2.00000 247 -1.3881 2.00000 248 -1.3620 2.00000 249 -1.3497 2.00000 250 -1.3347 2.00000 251 -1.3246 2.00000 252 -1.2778 2.00000 253 -1.2627 2.00000 254 -1.2433 2.00000 255 -1.2418 2.00000 256 -1.2165 2.00000 257 -1.1771 2.00000 258 -1.1615 2.00000 259 -1.1607 2.00000 260 -1.1274 2.00000 261 -1.1046 2.00000 262 -1.0898 2.00000 263 -1.0869 2.00000 264 -1.0865 2.00000 265 -1.0550 2.00000 266 -1.0227 2.00000 267 -1.0148 2.00000 268 -0.9939 2.00000 269 -0.9889 2.00000 270 -0.9697 2.00000 271 -0.9683 2.00000 272 -0.9570 2.00000 273 -0.9370 2.00000 274 -0.9056 2.00000 275 -0.8817 2.00000 276 -0.8531 2.00000 277 -0.8460 2.00000 278 -0.8111 2.00000 279 -0.6571 2.00000 280 -0.6456 2.00000 281 4.2073 0.00000 282 5.3039 0.00000 283 5.4302 0.00000 284 5.8340 0.00000 285 5.8801 0.00000 286 6.0863 0.00000 287 6.1314 0.00000 288 6.2193 0.00000 289 6.3005 0.00000 290 6.3578 0.00000 291 6.6188 0.00000 292 6.6279 0.00000 293 6.7324 0.00000 294 6.7811 0.00000 295 6.8998 0.00000 296 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5.98953 -0.00000 1.76349 -0.019338 -0.000000 0.009896 12.22378 -0.00000 9.10616 0.007679 -0.000000 0.005842 6.89689 -0.00000 0.44315 -0.007679 0.000000 -0.005842 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1382413263 eV energy without entropy= -677.1382413263 energy(sigma->0) = -677.13824133 d Force = 0.7847880E-04[-0.137E-03, 0.294E-03] d Energy = 0.2285693E-03-0.150E-03 d Force =-0.2639125E+01[-0.264E+01,-0.264E+01] d Ewald =-0.3523439E+01 0.884E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.9350771E-03 (-0.8232839E-02) number of electron 560.0000019 magnetization augmentation part 35.1318607 magnetization free energy = -0.677139178950E+03 energy without entropy= -0.677139178950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1452213E-03 (-0.1992633E-03) number of electron 560.0000019 magnetization augmentation part 35.1245820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 1.0946 free energy = -0.677139033729E+03 energy without entropy= -0.677139033729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6790196E-04 (-0.1629695E-04) number of electron 560.0000019 magnetization augmentation part 35.1229851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 1.0423 1.5904 free energy = -0.677138965827E+03 energy without entropy= -0.677138965827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1590035E-04 (-0.4469075E-05) number of electron 560.0000019 magnetization augmentation part 35.1244842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 1.9658 1.0318 1.0318 free energy = -0.677138949927E+03 energy without entropy= -0.677138949926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4475907E-05 (-0.5906425E-06) number of electron 560.0000019 magnetization augmentation part 35.1244842 magnetization free energy = -0.677138945451E+03 energy without entropy= -0.677138945451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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0.44355 -0.005820 0.000000 -0.000788 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1389454506 eV energy without entropy= -677.1389454506 energy(sigma->0) = -677.13894545 d Force = 0.5341928E-03[ 0.408E-03, 0.660E-03] d Energy = 0.7041243E-03-0.170E-03 d Force =-0.8947975E+00[-0.895E+00,-0.895E+00] d Ewald =-0.2188685E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000704 1 .order -0.000696 -0.000859 -0.000532 (g-gl).g = 0.341E-02 g.g = 0.309E-02 gl.gl = 0.339E-02 g(Force) = 0.292E-02 g(Stress)= 0.172E-03 ortho = 0.295E-04 gamma = 1.00459 trial = 0.27528 opt step = 0.72424 (harmonic = 0.72424) maximal distance =0.00197929 next E = -677.139371 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1068216E-02 (-0.2189502E-01) number of electron 560.0000021 magnetization augmentation part 35.1328950 magnetization free energy = -0.677140018142E+03 energy without entropy= -0.677140018142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4081273E-03 (-0.5292607E-03) number of electron 560.0000021 magnetization augmentation part 35.1209353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 1.0999 free energy = -0.677139610015E+03 energy without entropy= -0.677139610015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1865168E-03 (-0.4458148E-04) number of electron 560.0000021 magnetization augmentation part 35.1182453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 1.0455 1.5866 free energy = -0.677139423498E+03 energy without entropy= -0.677139423498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.4092465E-04 (-0.1205308E-04) number of electron 560.0000021 magnetization augmentation part 35.1209340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 1.9684 1.0314 1.0314 free energy = -0.677139382573E+03 energy without entropy= -0.677139382573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.9711628E-05 (-0.1581480E-05) number of electron 560.0000021 magnetization augmentation part 35.1209340 magnetization free energy = -0.677139372862E+03 energy without entropy= -0.677139372862E+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 -35.6875 2 -35.6875 3 -35.3233 4 -35.3233 5 -35.2778 6 -35.2778 7 -35.2778 8 -35.2778 9 -39.3634 10 -40.2974 11 -39.2531 12 -39.2532 13 -39.1883 14 -39.1883 15 -39.1883 16 -39.1883 17 -95.1281 18 -95.1281 19 -95.1281 20 -95.1281 21 -95.0283 22 -95.0283 23 -95.0283 24 -95.0283 25 -94.1135 26 -94.1135 27 -94.1856 28 -94.1856 29 -93.4031 30 -93.4031 31 -93.4031 32 -93.4031 33 -74.5940 34 -74.5940 35 -74.5940 36 -74.5940 37 -74.5646 38 -74.5646 39 -74.5646 40 -74.5646 41 -74.6564 42 -74.6564 43 -74.6564 44 -74.6564 45 -74.7992 46 -74.7992 47 -74.7992 48 -74.7992 49 -74.7752 50 -74.7752 51 -74.7752 52 -74.7752 53 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6.9004 0.00000 297 6.9959 0.00000 298 7.0486 0.00000 299 7.1052 0.00000 300 7.2257 0.00000 301 7.2587 0.00000 302 7.3312 0.00000 303 7.3467 0.00000 304 7.3669 0.00000 305 7.3790 0.00000 306 7.4195 0.00000 307 7.4343 0.00000 308 7.4788 0.00000 309 7.4887 0.00000 310 7.5890 0.00000 311 7.5986 0.00000 312 7.6595 0.00000 313 7.7839 0.00000 314 7.7864 0.00000 315 7.7976 0.00000 316 7.8018 0.00000 317 7.8257 0.00000 318 7.8774 0.00000 319 7.8920 0.00000 320 7.9035 0.00000 321 7.9096 0.00000 322 7.9606 0.00000 323 8.0059 0.00000 324 8.0178 0.00000 325 8.0672 0.00000 326 8.0732 0.00000 327 8.1013 0.00000 328 8.1264 0.00000 329 8.1731 0.00000 330 8.2630 0.00000 331 8.2697 0.00000 332 8.2855 0.00000 333 8.3269 0.00000 334 8.3735 0.00000 335 8.3808 0.00000 336 8.3998 0.00000 337 8.4363 0.00000 338 8.4765 0.00000 339 8.4928 0.00000 340 8.5141 0.00000 341 8.5186 0.00000 342 8.5424 0.00000 343 8.5822 0.00000 344 8.5875 0.00000 345 8.6025 0.00000 346 8.6689 0.00000 347 8.6692 0.00000 348 8.7243 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-.201E-12 0.363E-12 0.711E-13 0.302E-13 0.289E-14 0.124E-13 -.104E-10 0.501E-11 -.482E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40750 -0.00000 3.95888 -0.007840 0.000000 -0.003351 5.72223 -0.00000 5.59507 0.007840 -0.000000 0.003351 3.00924 -0.00000 9.06614 0.002273 -0.000000 0.014032 16.12049 -0.00000 0.48781 -0.002273 0.000000 -0.014032 23.08755 4.96040 8.05386 0.000753 -0.002388 -0.000425 16.05145 4.96040 1.38112 -0.000753 -0.002388 0.000425 6.04682 3.15823 1.44061 -0.000753 0.002388 0.000425 13.08291 3.15823 8.11334 0.000753 0.002388 -0.000425 9.56486 -0.00000 4.77697 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.56255 4.05932 4.80672 -0.000000 0.000000 -0.000000 14.56718 4.05932 4.74723 -0.000000 0.000000 -0.000000 19.80584 3.97849 2.29203 0.000166 0.000477 0.000416 19.33316 3.97849 7.14294 -0.000166 0.000477 -0.000416 9.32852 4.14014 7.20243 -0.000166 -0.000477 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-0.008790 5.99268 -0.00000 1.76467 0.000728 -0.000000 0.008790 12.23008 -0.00000 9.10974 0.002771 0.000000 -0.007507 6.89965 -0.00000 0.44421 -0.002771 -0.000000 0.007507 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1393728617 eV energy without entropy= -677.1393728617 energy(sigma->0) = -677.13937286 d Force = 0.3221941E-03[-0.212E-04, 0.666E-03] d Energy = 0.4274111E-03-0.105E-03 d Force =-0.1459388E+01[-0.146E+01,-0.146E+01] d Ewald =-0.3570552E+01 0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6950806E-03 (-0.1202915E-01) number of electron 560.0000021 magnetization augmentation part 35.1240907 magnetization free energy = -0.677140077654E+03 energy without entropy= -0.677140077654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3614909E-04 (-0.2823420E-03) number of electron 560.0000021 magnetization augmentation part 35.1198367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 1.1618 free energy = -0.677140113803E+03 energy without entropy= -0.677140113803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7632866E-04 (-0.1712177E-04) number of electron 560.0000021 magnetization augmentation part 35.1181018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 1.0151 1.9609 free energy = -0.677140037474E+03 energy without entropy= -0.677140037474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1537819E-04 (-0.6240180E-05) number of electron 560.0000021 magnetization augmentation part 35.1190294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 2.1737 1.0078 1.0078 free energy = -0.677140022096E+03 energy without entropy= -0.677140022096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2480199E-05 (-0.6760016E-06) number of electron 560.0000021 magnetization augmentation part 35.1190294 magnetization free energy = -0.677140019616E+03 energy without entropy= -0.677140019616E+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 -35.6878 2 -35.6878 3 -35.3241 4 -35.3241 5 -35.2805 6 -35.2805 7 -35.2805 8 -35.2805 9 -39.3634 10 -40.2944 11 -39.2526 12 -39.2526 13 -39.1891 14 -39.1891 15 -39.1891 16 -39.1891 17 -95.1313 18 -95.1313 19 -95.1313 20 -95.1313 21 -95.0277 22 -95.0277 23 -95.0277 24 -95.0277 25 -94.1147 26 -94.1147 27 -94.1863 28 -94.1863 29 -93.4038 30 -93.4038 31 -93.4038 32 -93.4038 33 -74.5929 34 -74.5929 35 -74.5929 36 -74.5929 37 -74.5656 38 -74.5656 39 -74.5656 40 -74.5656 41 -74.6580 42 -74.6580 43 -74.6580 44 -74.6580 45 -74.8043 46 -74.8043 47 -74.8043 48 -74.8043 49 -74.7728 50 -74.7729 51 -74.7728 52 -74.7729 53 -74.6568 54 -74.6568 55 -74.6568 56 -74.6568 57 -74.6991 58 -74.6991 59 -74.6991 60 -74.6991 61 -74.3344 62 -74.3344 63 -74.3344 64 -74.3344 65 -75.6426 66 -75.6426 67 -75.1104 68 -75.1104 69 -75.3835 70 -75.3835 71 -75.3835 72 -75.3835 73 -74.9887 74 -74.9887 75 -74.9887 76 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----------------------------------------------------------------------------------- 13.40922 -0.00000 3.95928 -0.006341 0.000000 -0.003359 5.72341 -0.00000 5.59630 0.006341 -0.000000 0.003359 3.00981 -0.00000 9.06871 0.001272 -0.000000 0.012662 16.12283 -0.00000 0.48687 -0.001272 0.000000 -0.012662 23.09118 4.95936 8.05522 0.000078 -0.002303 -0.001446 16.05386 4.95936 1.38118 -0.000078 -0.002303 0.001446 6.04766 3.15777 1.44077 -0.000078 0.002303 0.001446 13.08498 3.15777 8.11481 0.000078 0.002303 -0.001446 9.56632 -0.00000 4.77779 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.56322 4.05856 4.80759 0.000000 -0.000000 0.000000 14.56942 4.05856 4.74799 0.000000 -0.000000 0.000000 19.80889 3.97770 2.29229 0.000351 -0.000473 -0.002278 19.33615 3.97770 7.14411 -0.000351 -0.000473 0.002278 9.32995 4.13943 7.20370 -0.000351 0.000473 0.002278 9.80269 4.13943 2.35188 0.000351 0.000473 -0.002278 21.48440 5.31069 4.88377 0.009693 -0.001690 0.003232 17.66064 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0.012525 21.07583 4.25449 3.94448 -0.021979 -0.002103 -0.012627 18.06921 4.25449 5.49192 0.021979 -0.002103 0.012627 8.06300 3.86264 5.55151 0.021979 0.002103 0.012627 11.06963 3.86264 4.00407 -0.021979 0.002103 -0.012627 20.92845 5.05353 6.23539 -0.019129 -0.014167 0.010550 18.21660 5.05353 3.20101 0.019129 -0.014167 -0.010550 8.21039 3.06360 3.26060 0.019129 0.014167 -0.010550 10.92224 3.06360 6.29498 -0.019129 0.014167 0.010550 21.03334 6.65484 4.37155 -0.008802 0.003459 -0.014054 18.11170 6.65484 5.06485 0.008802 0.003459 0.014054 8.10549 1.46228 5.12444 0.008802 -0.003459 0.014054 11.02714 1.46228 4.43114 -0.008802 -0.003459 -0.014054 20.58283 1.34447 9.42383 -0.008048 0.011704 0.005956 18.56221 1.34447 0.01257 0.008048 0.011704 -0.005956 8.55601 6.77266 0.07216 0.008048 -0.011704 -0.005956 10.57663 6.77266 9.48342 -0.008048 -0.011704 0.005956 21.53119 3.08402 1.44915 -0.013529 0.010556 -0.017719 17.61385 3.08402 7.98724 0.013529 0.010556 0.017719 7.60765 5.03311 8.04684 0.013529 -0.010556 0.017719 11.52499 5.03311 1.50875 -0.013529 -0.010556 -0.017719 22.97389 5.38256 4.97848 0.019144 -0.002601 -0.003526 16.17115 5.38256 4.45792 -0.019144 -0.002601 0.003526 6.16495 2.73457 4.51751 -0.019144 0.002601 0.003526 12.96769 2.73457 5.03807 0.019144 0.002601 -0.003526 3.43685 2.68706 0.11836 -0.008240 0.002187 -0.002585 15.69579 2.68706 9.43722 0.008240 0.002187 0.002585 25.70199 5.43006 9.37763 0.008240 -0.002187 0.002585 13.44305 5.43006 0.05877 -0.008240 -0.002187 -0.002585 1.08106 -0.00000 3.09765 0.009653 -0.000000 0.026001 18.05157 -0.00000 6.45793 -0.009653 0.000000 -0.026001 9.97213 -0.00000 6.79090 0.007086 -0.000000 0.004095 9.16051 -0.00000 2.76468 -0.007086 0.000000 -0.004095 3.73163 2.78238 6.24733 0.007980 -0.005149 0.001351 15.40100 2.78238 3.30825 -0.007980 -0.005149 -0.001351 25.40721 5.33475 3.24866 -0.007980 0.005149 -0.001351 13.73784 5.33475 6.18774 0.007980 0.005149 0.001351 20.51019 5.83991 1.62284 0.010965 0.002619 0.002468 18.63485 5.83991 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-0.002942 0.017104 18.51909 1.65724 3.21349 -0.002648 -0.002942 -0.017104 8.51289 6.45988 3.27308 -0.002648 0.002942 -0.017104 10.61975 6.45988 6.28250 0.002648 0.002942 0.017104 19.08871 1.41124 6.46090 -0.002873 -0.000254 -0.010530 20.05633 1.41124 2.97550 0.002873 -0.000254 0.010530 10.05013 6.70589 3.03509 0.002873 0.000254 0.010530 9.08251 6.70589 6.52049 -0.002873 0.000254 -0.010530 3.83769 2.03813 3.16036 -0.000410 -0.003706 0.003977 15.29495 2.03813 6.39522 0.000410 -0.003706 -0.003977 25.30115 6.07900 6.33563 0.000410 0.003706 -0.003977 13.84389 6.07900 3.10077 -0.000410 0.003706 0.003977 22.86827 3.19619 2.63860 0.006804 0.005565 0.010447 16.27678 3.19619 6.79780 -0.006804 0.005565 -0.010447 6.27057 4.92094 6.85739 -0.006804 -0.005565 -0.010447 12.86206 4.92094 2.69819 0.006804 -0.005565 0.010447 13.13890 -0.00000 7.79038 -0.009028 0.000000 -0.008177 5.99374 -0.00000 1.76521 0.009028 -0.000000 0.008177 12.23216 -0.00000 9.11089 0.000668 0.000000 -0.009762 6.90047 -0.00000 0.44469 -0.000668 -0.000000 0.009762 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1400196160 eV energy without entropy= -677.1400196160 energy(sigma->0) = -677.14001962 d Force = 0.6458410E-03[ 0.446E-03, 0.846E-03] d Energy = 0.6467543E-03-0.913E-06 d Force = 0.1849688E+00[ 0.183E+00, 0.187E+00] d Ewald =-0.5682565E+00 0.753E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000647 1 .order -0.000643 -0.000874 -0.000412 (g-gl).g = 0.305E-02 g.g = 0.313E-02 gl.gl = 0.309E-02 g(Force) = 0.303E-02 g(Stress)= 0.105E-03 ortho =-0.535E-04 gamma = 0.98627 trial = 0.28402 opt step = 0.53771 (harmonic = 0.53771) maximal distance =0.00203542 next E = -677.140200 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2329988E-03 (-0.9608915E-02) number of electron 560.0000022 magnetization augmentation part 35.1219476 magnetization free energy = -0.677140255095E+03 energy without entropy= -0.677140255095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3353914E-04 (-0.2271639E-03) number of electron 560.0000022 magnetization augmentation part 35.1181179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 1.1614 free energy = -0.677140288634E+03 energy without entropy= -0.677140288634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6074514E-04 (-0.1356536E-04) number of electron 560.0000022 magnetization augmentation part 35.1165436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 1.0124 1.9674 free energy = -0.677140227889E+03 energy without entropy= -0.677140227889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1240124E-04 (-0.4958448E-05) number of electron 560.0000022 magnetization augmentation part 35.1173249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 2.1832 1.0103 1.0103 free energy = -0.677140215488E+03 energy without entropy= -0.677140215488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2026478E-05 (-0.5871842E-06) number of electron 560.0000022 magnetization augmentation part 35.1173249 magnetization free energy = -0.677140213461E+03 energy without entropy= -0.677140213461E+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 -35.6887 2 -35.6887 3 -35.3249 4 -35.3249 5 -35.2831 6 -35.2832 7 -35.2831 8 -35.2832 9 -39.3645 10 -40.2909 11 -39.2526 12 -39.2526 13 -39.1895 14 -39.1895 15 -39.1895 16 -39.1895 17 -95.1339 18 -95.1339 19 -95.1339 20 -95.1339 21 -95.0269 22 -95.0269 23 -95.0269 24 -95.0269 25 -94.1158 26 -94.1158 27 -94.1865 28 -94.1865 29 -93.4045 30 -93.4045 31 -93.4045 32 -93.4045 33 -74.5916 34 -74.5916 35 -74.5916 36 -74.5916 37 -74.5665 38 -74.5665 39 -74.5665 40 -74.5665 41 -74.6592 42 -74.6592 43 -74.6592 44 -74.6592 45 -74.8091 46 -74.8091 47 -74.8091 48 -74.8091 49 -74.7705 50 -74.7705 51 -74.7705 52 -74.7705 53 -74.6555 54 -74.6555 55 -74.6555 56 -74.6555 57 -74.6990 58 -74.6990 59 -74.6990 60 -74.6990 61 -74.3374 62 -74.3374 63 -74.3374 64 -74.3374 65 -75.6425 66 -75.6425 67 -75.1122 68 -75.1122 69 -75.3841 70 -75.3841 71 -75.3841 72 -75.3841 73 -74.9912 74 -74.9912 75 -74.9912 76 -74.9912 77 -75.0763 78 -75.0763 79 -75.0763 80 -75.0763 81 -75.2339 82 -75.2339 83 -75.2339 84 -75.2339 85 -75.1906 86 -75.1906 87 -39.0945 88 -39.0945 89 -38.9043 90 -38.9043 91 -38.1164 92 -38.1164 93 -39.1908 94 -39.1908 95 -38.4250 96 -38.4251 97 -38.4250 98 -38.4251 99 -39.0341 100 -39.0341 101 -39.0341 102 -39.0341 103 -38.3424 104 -38.3422 105 -38.3424 106 -38.3422 107 -38.6759 108 -38.6759 109 -38.6759 110 -38.6759 111 -38.8707 112 -38.8708 113 -38.8707 114 -38.8708 115 -38.4539 116 -38.4539 117 -38.4539 118 -38.4539 119 -38.7730 120 -38.7730 121 -38.7730 122 -38.7730 123 -38.4262 124 -38.4262 125 -38.4262 126 -38.4262 127 -38.7102 128 -38.7102 129 -38.8019 130 -38.8019 E-fermi : -0.3024 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0.696E-12 0.146E-12 0.498E-12 0.469E-12 -.266E-14 -.224E-13 -.355E-14 -.766E-11 -.966E-11 -.105E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41077 -0.00000 3.95964 -0.005112 0.000000 -0.003339 5.72447 -0.00000 5.59740 0.005112 -0.000000 0.003339 3.01032 -0.00000 9.07101 0.000305 -0.000000 0.011510 16.12492 -0.00000 0.48603 -0.000305 0.000000 -0.011510 23.09443 4.95843 8.05644 -0.000405 -0.002311 -0.002264 16.05602 4.95843 1.38123 0.000405 -0.002311 0.002264 6.04841 3.15736 1.44092 0.000405 0.002311 0.002264 13.08682 3.15736 8.11612 -0.000405 0.002311 -0.002264 9.56762 -0.00000 4.77852 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.56381 4.05789 4.80836 0.000000 0.000000 0.000000 14.57142 4.05789 4.74868 0.000000 0.000000 0.000000 19.81162 3.97699 2.29251 0.000528 -0.001764 -0.004912 19.33882 3.97699 7.14516 -0.000528 -0.001764 0.004912 9.33122 4.13879 7.20485 -0.000528 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0.000000 -0.007653 5.99467 -0.00000 1.76568 0.016330 -0.000000 0.007653 12.23402 -0.00000 9.11192 -0.001252 0.000000 -0.011786 6.90121 -0.00000 0.44512 0.001252 -0.000000 0.011786 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1402134613 eV energy without entropy= -677.1402134613 energy(sigma->0) = -677.14021346 d Force = 0.2395699E-03[ 0.812E-04, 0.398E-03] d Energy = 0.1938453E-03 0.457E-04 d Force = 0.1625730E+00[ 0.161E+00, 0.164E+00] d Ewald =-0.5107904E+00 0.673E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5284665E-03 (-0.8230228E-02) number of electron 560.0000022 magnetization augmentation part 35.1175581 magnetization free energy = -0.677140743954E+03 energy without entropy= -0.677140743954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8146892E-04 (-0.1868068E-03) number of electron 560.0000022 magnetization augmentation part 35.1201822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 free energy = -0.677140825423E+03 energy without entropy= -0.677140825423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3995368E-04 (-0.8669001E-05) number of electron 560.0000022 magnetization augmentation part 35.1211148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 1.0704 1.8801 free energy = -0.677140785469E+03 energy without entropy= -0.677140785469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.8896684E-05 (-0.2964584E-05) number of electron 560.0000022 magnetization augmentation part 35.1211148 magnetization free energy = -0.677140776573E+03 energy without entropy= -0.677140776573E+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 -35.6876 2 -35.6876 3 -35.3238 4 -35.3238 5 -35.2833 6 -35.2833 7 -35.2833 8 -35.2833 9 -39.3605 10 -40.2895 11 -39.2521 12 -39.2522 13 -39.1882 14 -39.1882 15 -39.1882 16 -39.1882 17 -95.1343 18 -95.1343 19 -95.1343 20 -95.1343 21 -95.0252 22 -95.0252 23 -95.0252 24 -95.0252 25 -94.1158 26 -94.1158 27 -94.1864 28 -94.1864 29 -93.4033 30 -93.4033 31 -93.4033 32 -93.4033 33 -74.5901 34 -74.5901 35 -74.5901 36 -74.5901 37 -74.5666 38 -74.5666 39 -74.5666 40 -74.5666 41 -74.6584 42 -74.6584 43 -74.6584 44 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----------------------------------------------------------------------------------------------- 0.252E-10 0.170E-10 0.842E-10 0.142E-13 -.437E-13 0.568E-13 -.888E-15 -.109E-13 0.107E-13 0.244E-10 -.130E-10 -.208E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41138 -0.00000 3.95918 -0.005359 0.000000 -0.003654 5.72507 -0.00000 5.59764 0.005359 -0.000000 0.003654 3.01042 -0.00000 9.07204 0.000518 -0.000000 0.010891 16.12603 -0.00000 0.48478 -0.000518 0.000000 -0.010891 23.09605 4.95729 8.05605 -0.000538 -0.002370 -0.001848 16.05717 4.95729 1.38082 0.000538 -0.002370 0.001848 6.04878 3.15684 1.44080 0.000538 0.002370 0.001848 13.08767 3.15684 8.11602 -0.000538 0.002370 -0.001848 9.56823 -0.00000 4.77841 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.56403 4.05706 4.80839 0.000000 -0.000000 0.000000 14.57242 4.05706 4.74842 -0.000000 -0.000000 0.000000 19.81308 3.97611 2.29194 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1.77671 1.21557 0.002309 0.005454 0.000482 20.57078 3.70815 8.77403 -0.009374 -0.000775 0.006743 18.58244 3.70815 0.66284 0.009374 -0.000775 -0.006743 8.57406 4.40598 0.72281 0.009374 0.000775 -0.006743 10.56239 4.40598 8.83400 -0.009374 0.000775 0.006743 21.07951 4.25206 3.94397 -0.010952 0.020727 0.007771 18.07371 4.25206 5.49290 0.010952 0.020727 -0.007771 8.06532 3.86207 5.55287 0.010952 -0.020727 -0.007771 11.07113 3.86207 4.00394 -0.010952 -0.020727 0.007771 20.93234 5.05138 6.23574 -0.006981 -0.008291 -0.013568 18.22088 5.05138 3.20113 0.006981 -0.008291 0.013568 8.21249 3.06275 3.26111 0.006981 0.008291 0.013568 10.92396 3.06275 6.29571 -0.006981 0.008291 -0.013568 21.03752 6.65339 4.37140 0.001335 -0.024414 -0.006915 18.11570 6.65339 5.06547 -0.001335 -0.024414 0.006915 8.10732 1.46074 5.12544 -0.001335 0.024414 0.006915 11.02913 1.46074 4.43137 0.001335 0.024414 -0.006915 20.58688 1.34381 9.42563 -0.014442 0.001562 0.001983 18.56634 1.34381 0.01124 0.014442 0.001562 -0.001983 8.55796 6.77032 0.07121 0.014442 -0.001562 -0.001983 10.57849 6.77032 9.48560 -0.014442 -0.001562 0.001983 21.53605 3.08335 1.44822 -0.019451 0.014536 -0.002824 17.61717 3.08335 7.98866 0.019451 0.014536 0.002824 7.60878 5.03078 8.04863 0.019451 -0.014536 0.002824 11.52767 5.03078 1.50819 -0.019451 -0.014536 -0.002824 22.97837 5.38019 4.97840 -0.001150 -0.000763 -0.005387 16.17485 5.38019 4.45848 0.001150 -0.000763 0.005387 6.16646 2.73394 4.51845 0.001150 0.000763 0.005387 12.96999 2.73394 5.03837 -0.001150 0.000763 -0.005387 3.43647 2.68576 0.11836 0.021266 0.004647 -0.003125 15.69998 2.68576 9.43846 -0.021266 0.004647 0.003125 25.70836 5.42837 9.37849 -0.021266 -0.004647 0.003125 13.44486 5.42837 0.05839 0.021266 -0.004647 -0.003125 1.08183 -0.00000 3.10041 0.003864 -0.000000 0.016197 18.05462 -0.00000 6.45641 -0.003864 0.000000 -0.016197 9.97401 -0.00000 6.79181 0.002287 -0.000000 0.002552 9.16244 -0.00000 2.76501 -0.002287 0.000000 -0.002552 3.73277 2.78147 6.24819 0.006303 -0.004304 0.001864 15.40368 2.78147 3.30863 -0.006303 -0.004304 -0.001864 25.41207 5.33266 3.24865 -0.006303 0.004304 -0.001864 13.74115 5.33266 6.18822 0.006303 0.004304 0.001864 20.51473 5.83786 1.62242 -0.003402 0.002963 0.003178 18.63849 5.83786 7.81445 0.003402 0.002963 -0.003178 8.63011 2.27626 7.87442 0.003402 -0.002963 -0.003178 10.50634 2.27626 1.68239 -0.003402 -0.002963 0.003178 19.78485 2.11692 6.39741 0.001351 -0.005672 0.005385 19.36837 2.11692 3.03946 -0.001351 -0.005672 -0.005385 9.35999 5.99721 3.09943 -0.001351 0.005672 -0.005385 9.77646 5.99721 6.45738 0.001351 0.005672 0.005385 3.69214 3.00895 3.26176 0.003270 -0.001581 0.006278 15.44431 3.00895 6.29505 -0.003270 -0.001581 -0.006278 25.45270 5.10518 6.23508 -0.003270 0.001581 -0.006278 13.70052 5.10518 3.20179 0.003270 0.001581 0.006278 12.21001 -0.00000 8.12955 0.004718 0.000000 -0.005427 6.92645 -0.00000 1.42726 -0.004718 -0.000000 0.005427 1.94796 -0.00000 2.62469 0.000171 -0.000000 0.011711 17.18849 -0.00000 6.93213 -0.000171 0.000000 -0.011711 1.37583 -0.00000 4.05245 0.010041 -0.000000 0.026766 17.76062 -0.00000 5.50437 -0.010041 0.000000 -0.026766 10.87719 -0.00000 7.23015 0.005449 0.000000 -0.011907 8.25926 -0.00000 2.32667 -0.005449 -0.000000 0.011907 9.35890 -0.00000 7.54529 -0.001571 0.000000 -0.000460 9.77755 -0.00000 2.01153 0.001571 -0.000000 0.000460 4.35443 2.45537 6.97045 0.007864 0.002160 0.002657 14.78202 2.45537 2.58637 -0.007864 0.002160 -0.002657 24.79040 5.65876 2.52640 -0.007864 -0.002160 -0.002657 14.36282 5.65876 6.91047 0.007864 -0.002160 0.002657 3.15089 2.01706 6.03245 -0.002130 -0.000382 0.000674 15.98556 2.01706 3.52437 0.002130 -0.000382 -0.000674 25.99394 6.09707 3.46439 0.002130 0.000382 -0.000674 13.15928 6.09707 5.97248 -0.002130 0.000382 0.000674 21.44241 5.83068 1.27512 0.004469 -0.004043 -0.005876 17.71080 5.83068 8.16176 -0.004469 -0.004043 0.005876 7.70242 2.28345 8.22173 -0.004469 0.004043 0.005876 11.43403 2.28345 1.33509 0.004469 0.004043 -0.005876 20.59949 6.29461 2.49118 0.001956 0.008686 0.000318 18.55373 6.29461 6.94570 -0.001956 0.008686 -0.000318 8.54535 1.81952 7.00567 -0.001956 -0.008686 -0.000318 10.59110 1.81952 2.55115 0.001956 -0.008686 0.000318 20.63009 1.65611 6.22521 0.008785 -0.006018 0.015557 18.52313 1.65611 3.21166 -0.008785 -0.006018 -0.015557 8.51474 6.45802 3.27163 -0.008785 0.006018 -0.015557 10.62171 6.45802 6.28519 0.008785 0.006018 0.015557 19.09264 1.41022 6.46021 -0.011485 -0.007376 -0.009070 20.06058 1.41022 2.97666 0.011485 -0.007376 0.009070 10.05219 6.70391 3.03663 0.011485 0.007376 0.009070 9.08426 6.70391 6.52018 -0.011485 0.007376 -0.009070 3.83810 2.03681 3.16102 0.000194 -0.010558 0.003217 15.29835 2.03681 6.39579 -0.000194 -0.010558 -0.003217 25.30673 6.07731 6.33582 -0.000194 0.010558 -0.003217 13.84649 6.07731 3.10105 0.000194 0.010558 0.003217 22.87350 3.19523 2.63905 -0.002764 0.006866 0.005142 16.27972 3.19523 6.79783 0.002764 0.006866 -0.005142 6.27133 4.91889 6.85780 0.002764 -0.006866 -0.005142 12.86512 4.91889 2.69902 -0.002764 -0.006866 0.005142 13.14101 -0.00000 7.79094 -0.003525 0.000000 -0.011369 5.99544 -0.00000 1.76588 0.003525 -0.000000 0.011369 12.23487 -0.00000 9.11137 -0.000523 0.000000 -0.001341 6.90158 -0.00000 0.44545 0.000523 -0.000000 0.001341 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1407765728 eV energy without entropy= -677.1407765728 energy(sigma->0) = -677.14077657 d Force = 0.5059287E-03[ 0.386E-03, 0.626E-03] d Energy = 0.5631115E-03-0.572E-04 d Force =-0.9764573E+00[-0.977E+00,-0.976E+00] d Ewald =-0.2881437E-01-0.948E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000563 1 .order -0.000576 -0.000710 -0.000442 (g-gl).g = 0.187E-02 g.g = 0.210E-02 gl.gl = 0.313E-02 g(Force) = 0.168E-02 g(Stress)= 0.417E-03 ortho = 0.412E-04 gamma = 0.59662 trial = 0.33476 opt step = 0.88739 (harmonic = 0.88739) maximal distance =0.00318721 next E = -677.141154 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2669176E-03 (-0.2241431E-01) number of electron 560.0000023 magnetization augmentation part 35.1208144 magnetization free energy = -0.677141052387E+03 energy without entropy= -0.677141052387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2222639E-03 (-0.5062370E-03) number of electron 560.0000023 magnetization augmentation part 35.1248261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 1.0992 free energy = -0.677141274651E+03 energy without entropy= -0.677141274651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1063535E-03 (-0.2334769E-04) number of electron 560.0000023 magnetization augmentation part 35.1261699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 1.0677 1.8891 free energy = -0.677141168297E+03 energy without entropy= -0.677141168297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2319663E-04 (-0.8200848E-05) number of electron 560.0000023 magnetization augmentation part 35.1253168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 2.3092 1.0047 1.0047 free energy = -0.677141145101E+03 energy without entropy= -0.677141145101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.7811032E-06 (-0.9927641E-06) number of electron 560.0000023 magnetization augmentation part 35.1253168 magnetization free energy = -0.677141145882E+03 energy without entropy= -0.677141145882E+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 -35.6851 2 -35.6851 3 -35.3216 4 -35.3216 5 -35.2832 6 -35.2832 7 -35.2832 8 -35.2832 9 -39.3526 10 -40.2879 11 -39.2520 12 -39.2520 13 -39.1864 14 -39.1864 15 -39.1864 16 -39.1864 17 -95.1344 18 -95.1344 19 -95.1344 20 -95.1344 21 -95.0224 22 -95.0224 23 -95.0224 24 -95.0224 25 -94.1155 26 -94.1155 27 -94.1861 28 -94.1861 29 -93.4006 30 -93.4006 31 -93.4006 32 -93.4006 33 -74.5877 34 -74.5877 35 -74.5877 36 -74.5877 37 -74.5678 38 -74.5678 39 -74.5678 40 -74.5678 41 -74.6576 42 -74.6576 43 -74.6576 44 -74.6576 45 -74.8000 46 -74.8000 47 -74.8000 48 -74.8000 49 -74.7719 50 -74.7720 51 -74.7719 52 -74.7720 53 -74.6543 54 -74.6543 55 -74.6543 56 -74.6543 57 -74.7050 58 -74.7050 59 -74.7050 60 -74.7050 61 -74.3290 62 -74.3290 63 -74.3290 64 -74.3290 65 -75.6420 66 -75.6420 67 -75.1106 68 -75.1106 69 -75.3855 70 -75.3855 71 -75.3855 72 -75.3855 73 -74.9925 74 -74.9925 75 -74.9925 76 -74.9925 77 -75.0771 78 -75.0771 79 -75.0771 80 -75.0771 81 -75.2362 82 -75.2362 83 -75.2362 84 -75.2362 85 -75.1903 86 -75.1903 87 -39.0985 88 -39.0985 89 -38.9101 90 -38.9101 91 -38.1275 92 -38.1275 93 -39.1900 94 -39.1900 95 -38.4332 96 -38.4333 97 -38.4332 98 -38.4333 99 -39.0359 100 -39.0359 101 -39.0359 102 -39.0359 103 -38.3480 104 -38.3478 105 -38.3480 106 -38.3478 107 -38.6888 108 -38.6888 109 -38.6888 110 -38.6888 111 -38.8736 112 -38.8737 113 -38.8736 114 -38.8737 115 -38.4602 116 -38.4602 117 -38.4602 118 -38.4602 119 -38.7761 120 -38.7761 121 -38.7761 122 -38.7761 123 -38.4370 124 -38.4370 125 -38.4370 126 -38.4370 127 -38.7214 128 -38.7214 129 -38.8088 130 -38.8088 E-fermi : -0.2990 XC(G=0): -8.3925 alpha+bet : -7.5012 Fermi energy: -0.2990124606 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4008 2.00000 2 -28.4008 2.00000 3 -28.0549 2.00000 4 -28.0548 2.00000 5 -28.0067 2.00000 6 -28.0067 2.00000 7 -28.0012 2.00000 8 -28.0012 2.00000 9 -23.5048 2.00000 10 -23.4974 2.00000 11 -23.4456 2.00000 12 -23.4437 2.00000 13 -23.4171 2.00000 14 -23.4072 2.00000 15 -23.3669 2.00000 16 -23.3593 2.00000 17 -20.3652 2.00000 18 -20.3497 2.00000 19 -20.0890 2.00000 20 -20.0720 2.00000 21 -20.0619 2.00000 22 -20.0606 2.00000 23 -19.9835 2.00000 24 -19.9807 2.00000 25 -19.8875 2.00000 26 -19.8834 2.00000 27 -19.8457 2.00000 28 -19.8391 2.00000 29 -19.7800 2.00000 30 -19.7677 2.00000 31 -19.7638 2.00000 32 -19.7580 2.00000 33 -19.7310 2.00000 34 -19.7120 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-.879E+02 -.907E-02 -.967E-11 0.812E+01 -.152E-03 -.245E-07 0.110E-03 ----------------------------------------------------------------------------------------------- 0.288E-10 -.624E-10 -.147E-09 0.369E-12 0.238E-12 0.171E-12 -.293E-13 0.178E-13 0.160E-13 -.154E-10 0.210E-10 0.570E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41239 -0.00000 3.95843 -0.005643 0.000000 -0.004161 5.72607 -0.00000 5.59803 0.005643 -0.000000 0.004161 3.01060 -0.00000 9.07374 0.000737 -0.000000 0.009526 16.12786 -0.00000 0.48271 -0.000737 0.000000 -0.009526 23.09874 4.95542 8.05542 -0.000789 -0.002387 -0.001179 16.05907 4.95542 1.38015 0.000789 -0.002387 0.001179 6.04940 3.15597 1.44059 0.000789 0.002387 0.001179 13.08906 3.15597 8.11586 -0.000789 0.002387 -0.001179 9.56923 -0.00000 4.77823 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.56439 4.05570 4.80845 -0.000000 0.000000 0.000000 14.57407 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0.001136 5.59750 1.77618 8.34138 -0.000655 0.005995 0.001136 13.54096 1.77618 1.21508 0.000655 0.005995 -0.001136 20.57292 3.70696 8.77398 -0.017511 0.012010 -0.009475 18.58489 3.70696 0.66159 0.017511 0.012010 0.009475 8.57522 4.40443 0.72203 0.017511 -0.012010 0.009475 10.56324 4.40443 8.83442 -0.017511 -0.012010 -0.009475 21.08123 4.25034 3.94291 -0.002910 0.018503 0.011586 18.07657 4.25034 5.49266 0.002910 0.018503 -0.011586 8.06690 3.86106 5.55310 0.002910 -0.018503 -0.011586 11.07156 3.86106 4.00335 -0.002910 -0.018503 0.011586 20.93419 5.04931 6.23490 0.006352 -0.005939 -0.025347 18.22362 5.04931 3.20066 -0.006352 -0.005939 0.025347 8.21394 3.06209 3.26110 -0.006352 0.005939 0.025347 10.92452 3.06209 6.29535 0.006352 0.005939 -0.025347 21.03974 6.65174 4.37028 0.014559 -0.048575 0.002909 18.11807 6.65174 5.06529 -0.014559 -0.048575 -0.002909 8.10840 1.45966 5.12573 -0.014559 0.048575 -0.002909 11.03006 1.45966 4.43072 0.014559 0.048575 0.002909 20.58888 1.34347 9.42575 -0.024077 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2.76469 0.016913 -0.000000 0.007210 3.73354 2.78048 6.24830 -0.002777 0.003760 -0.009686 15.40492 2.78048 3.30815 0.002777 0.003760 0.009686 25.41459 5.33091 3.24771 0.002777 -0.003760 0.009686 13.74322 5.33091 6.18786 -0.002777 -0.003760 -0.009686 20.51744 5.83615 1.62186 -0.014339 -0.010587 -0.023696 18.64037 5.83615 7.81371 0.014339 -0.010587 0.023696 8.63070 2.27524 7.87415 0.014339 0.010587 0.023696 10.50776 2.27524 1.68230 -0.014339 0.010587 -0.023696 19.78701 2.11562 6.39743 0.006534 0.008329 0.006221 19.37079 2.11562 3.03814 -0.006534 0.008329 -0.006221 9.36112 5.99578 3.09858 -0.006534 -0.008329 -0.006221 9.77734 5.99578 6.45787 0.006534 -0.008329 0.006221 3.69207 3.00751 3.26242 0.015174 0.004664 0.014995 15.44639 3.00751 6.29403 -0.015174 0.004664 -0.014995 25.45606 5.10388 6.23359 -0.015174 -0.004664 -0.014995 13.70174 5.10388 3.20198 0.015174 -0.004664 0.014995 12.21142 -0.00000 8.12903 -0.015958 0.000000 -0.014531 6.92704 -0.00000 1.42742 0.015958 -0.000000 0.014531 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0.002974 0.007335 11.43498 2.28298 1.33443 0.012412 0.002974 -0.007335 20.60218 6.29298 2.48975 0.006181 0.022537 0.028054 18.55562 6.29298 6.94582 -0.006181 0.022537 -0.028054 8.54595 1.81841 7.00626 -0.006181 -0.022537 -0.028054 10.59251 1.81841 2.55019 0.006181 -0.022537 0.028054 20.63244 1.65511 6.22615 0.013951 -0.010480 0.014135 18.52536 1.65511 3.20941 -0.013951 -0.010480 -0.014135 8.51569 6.45628 3.26986 -0.013951 0.010480 -0.014135 10.62277 6.45628 6.28660 0.013951 0.010480 0.014135 19.09472 1.40937 6.45859 -0.021049 -0.018239 -0.008139 20.06309 1.40937 2.97697 0.021049 -0.018239 0.008139 10.05342 6.70203 3.03742 0.021049 0.018239 0.008139 9.08504 6.70203 6.51904 -0.021049 0.018239 -0.008139 3.83823 2.03563 3.16120 0.000241 -0.018101 0.001746 15.30023 2.03563 6.39525 -0.000241 -0.018101 -0.001746 25.30991 6.07577 6.33481 -0.000241 0.018101 -0.001746 13.84790 6.07577 3.10076 0.000241 0.018101 0.001746 22.87665 3.19441 2.63882 -0.015805 0.008501 -0.002719 16.28116 3.19441 6.79674 0.015805 0.008501 0.002719 6.27148 4.91698 6.85719 0.015805 -0.008501 0.002719 12.86698 4.91698 2.69926 -0.015805 -0.008501 -0.002719 13.14174 -0.00000 7.79026 0.017130 0.000000 -0.017377 5.99672 -0.00000 1.76620 -0.017130 -0.000000 0.017377 12.23627 -0.00000 9.11046 0.000782 -0.000000 0.015707 6.90219 -0.00000 0.44599 -0.000782 0.000000 -0.015707 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1411458819 eV energy without entropy= -677.1411458819 energy(sigma->0) = -677.14114588 d Force = 0.3381632E-03[ 0.391E-04, 0.637E-03] d Energy = 0.3693092E-03-0.311E-04 d Force =-0.1614607E+01[-0.162E+01,-0.161E+01] d Ewald =-0.5004781E-01-0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.4220019E-03 (-0.4121329E-02) number of electron 560.0000024 magnetization augmentation part 35.1235986 magnetization free energy = -0.677141567103E+03 energy without entropy= -0.677141567103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3751342E-04 (-0.8807982E-04) number of electron 560.0000024 magnetization augmentation part 35.1251593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 1.0757 free energy = -0.677141604616E+03 energy without entropy= -0.677141604616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1565597E-04 (-0.3565628E-05) number of electron 560.0000024 magnetization augmentation part 35.1257770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 1.1102 1.6515 free energy = -0.677141588960E+03 energy without entropy= -0.677141588960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3189816E-05 (-0.9511592E-06) number of electron 560.0000024 magnetization augmentation part 35.1257770 magnetization free energy = -0.677141585770E+03 energy without entropy= -0.677141585770E+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 -35.6842 2 -35.6842 3 -35.3209 4 -35.3209 5 -35.2832 6 -35.2832 7 -35.2832 8 -35.2832 9 -39.3520 10 -40.2853 11 -39.2505 12 -39.2505 13 -39.1849 14 -39.1849 15 -39.1849 16 -39.1849 17 -95.1331 18 -95.1331 19 -95.1331 20 -95.1331 21 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13.44684 5.42602 0.05752 0.016538 -0.004908 0.000158 1.08268 -0.00000 3.10337 -0.006034 -0.000000 0.006661 18.05673 -0.00000 6.45287 0.006034 0.000000 -0.006661 9.97559 -0.00000 6.79166 -0.015489 0.000000 -0.009727 9.16383 -0.00000 2.76459 0.015489 -0.000000 0.009727 3.73387 2.78012 6.24823 -0.002934 0.003120 -0.008462 15.40554 2.78012 3.30801 0.002934 0.003120 0.008462 25.41580 5.33019 3.24739 0.002934 -0.003120 0.008462 13.74414 5.33019 6.18761 -0.002934 -0.003120 -0.008462 20.51858 5.83540 1.62148 -0.012125 -0.006811 -0.020201 18.64136 5.83540 7.81352 0.012125 -0.006811 0.020201 8.63109 2.27491 7.87414 0.012125 0.006811 0.020201 10.50832 2.27491 1.68210 -0.012125 0.006811 -0.020201 19.78807 2.11515 6.39745 0.005277 0.004406 0.005764 19.37186 2.11515 3.03755 -0.005277 0.004406 -0.005764 9.36160 5.99516 3.09817 -0.005277 -0.004406 -0.005764 9.77781 5.99516 6.45807 0.005277 -0.004406 0.005764 3.69217 3.00697 3.26277 0.012550 0.002214 0.011602 15.44725 3.00697 6.29347 -0.012550 0.002214 -0.011602 25.45751 5.10334 6.23285 -0.012550 -0.002214 -0.011602 13.70243 5.10334 3.20215 0.012550 -0.002214 0.011602 12.21198 -0.00000 8.12866 -0.016153 0.000000 -0.012804 6.92743 -0.00000 1.42758 0.016153 -0.000000 0.012804 1.94812 -0.00000 2.62683 0.006482 -0.000000 0.009490 17.19129 -0.00000 6.92942 -0.006482 0.000000 -0.009490 1.37695 -0.00000 4.05498 0.015199 -0.000000 0.039230 17.76247 -0.00000 5.50126 -0.015199 0.000000 -0.039230 10.87845 -0.00000 7.22897 0.024406 0.000000 -0.001396 8.26096 -0.00000 2.32728 -0.024406 -0.000000 0.001396 9.36083 -0.00000 7.54535 -0.002143 -0.000000 0.001919 9.77859 -0.00000 2.01090 0.002143 0.000000 -0.001919 4.35502 2.45445 6.97048 0.017997 -0.004041 0.014631 14.78440 2.45445 2.58576 -0.017997 -0.004041 -0.014631 24.79466 5.65586 2.52514 -0.017997 0.004041 -0.014631 14.36528 5.65586 6.90986 0.017997 0.004041 0.014631 3.15122 2.01618 6.03328 -0.003649 -0.003491 -0.000276 15.98819 2.01618 3.52296 0.003649 -0.003491 0.000276 25.99845 6.09413 3.46234 0.003649 0.003491 0.000276 13.16148 6.09413 5.97266 -0.003649 0.003491 -0.000276 21.44578 5.82750 1.27348 0.010784 -0.002860 -0.006469 17.71416 5.82750 8.16151 -0.010784 -0.002860 0.006469 7.70389 2.28281 8.22214 -0.010784 0.002860 0.006469 11.43552 2.28281 1.33411 0.010784 0.002860 -0.006469 20.60346 6.29249 2.48935 0.005962 0.019212 0.023632 18.55648 6.29249 6.94564 -0.005962 0.019212 -0.023632 8.54622 1.81782 7.00627 -0.005962 -0.019212 -0.023632 10.59319 1.81782 2.54998 0.005962 -0.019212 0.023632 20.63363 1.65464 6.22661 0.012180 -0.010141 0.014253 18.52630 1.65464 3.20839 -0.012180 -0.010141 -0.014253 8.51604 6.45567 3.26901 -0.012180 0.010141 -0.014253 10.62337 6.45567 6.28723 0.012180 0.010141 0.014253 19.09555 1.40890 6.45784 -0.018022 -0.015530 -0.008123 20.06439 1.40890 2.97715 0.018022 -0.015530 0.008123 10.05412 6.70141 3.03778 0.018022 0.015530 0.008123 9.08529 6.70141 6.51847 -0.018022 0.015530 -0.008123 3.83831 2.03503 3.16126 -0.000290 -0.014854 0.002021 15.30111 2.03503 6.39498 0.000290 -0.014854 -0.002021 25.31137 6.07528 6.33436 0.000290 0.014854 -0.002021 13.84857 6.07528 3.10064 -0.000290 0.014854 0.002021 22.87798 3.19415 2.63871 -0.013784 0.007521 -0.001287 16.28196 3.19415 6.79628 0.013784 0.007521 0.001287 6.27170 4.91616 6.85691 0.013784 -0.007521 0.001287 12.86771 4.91616 2.69934 -0.013784 -0.007521 -0.001287 13.14225 -0.00000 7.78981 0.017890 0.000000 -0.017517 5.99716 -0.00000 1.76644 -0.017890 -0.000000 0.017517 12.23694 -0.00000 9.11013 0.000521 -0.000000 0.014331 6.90247 -0.00000 0.44612 -0.000521 0.000000 -0.014331 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1415857704 eV energy without entropy= -677.1415857704 energy(sigma->0) = -677.14158577 d Force = 0.4593831E-03[ 0.439E-03, 0.480E-03] d Energy = 0.4398884E-03 0.195E-04 d Force =-0.2016680E+00[-0.202E+00,-0.202E+00] d Ewald = 0.4382427E+00-0.640E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000440 1 .order -0.000444 -0.000471 -0.000417 (g-gl).g = 0.343E-02 g.g = 0.336E-02 gl.gl = 0.210E-02 g(Force) = 0.334E-02 g(Stress)= 0.179E-04 ortho = 0.210E-04 gamma = 1.63827 trial = 0.13893 opt step = 0.55571 (harmonic = 1.20343) maximal distance =0.00354196 next E = -677.143186 (d E = -0.00204) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8233930E-03 (-0.3699025E-01) number of electron 560.0000025 magnetization augmentation part 35.1208325 magnetization free energy = -0.677142412353E+03 energy without entropy= -0.677142412353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3125949E-03 (-0.7833680E-03) number of electron 560.0000025 magnetization augmentation part 35.1257149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 1.0728 free energy = -0.677142724948E+03 energy without entropy= -0.677142724948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1462794E-03 (-0.3418610E-04) number of electron 560.0000025 magnetization augmentation part 35.1276493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.1274 1.6100 free energy = -0.677142578669E+03 energy without entropy= -0.677142578669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3387181E-04 (-0.1000448E-04) number of electron 560.0000025 magnetization augmentation part 35.1265584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.1987 0.9909 0.9909 free energy = -0.677142544797E+03 energy without entropy= -0.677142544797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1113876E-06 (-0.1572061E-05) number of electron 560.0000025 magnetization augmentation part 35.1265584 magnetization free energy = -0.677142544685E+03 energy without entropy= -0.677142544685E+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 -35.3202 4 -35.3202 5 -35.2843 6 -35.2844 7 -35.2843 8 -35.2844 9 -39.3515 10 -40.2764 11 -39.2445 12 -39.2446 13 -39.1798 14 -39.1798 15 -39.1798 16 -39.1798 17 -95.1302 18 -95.1302 19 -95.1302 20 -95.1302 21 -95.0218 22 -95.0218 23 -95.0218 24 -95.0218 25 -94.1185 26 -94.1185 27 -94.1871 28 -94.1871 29 -93.4002 30 -93.4002 31 -93.4002 32 -93.4002 33 -74.5853 34 -74.5853 35 -74.5853 36 -74.5853 37 -74.5608 38 -74.5609 39 -74.5608 40 -74.5609 41 -74.6563 42 -74.6563 43 -74.6563 44 -74.6563 45 -74.8001 46 -74.8001 47 -74.8001 48 -74.8001 49 -74.7685 50 -74.7685 51 -74.7685 52 -74.7685 53 -74.6505 54 -74.6505 55 -74.6505 56 -74.6505 57 -74.6995 58 -74.6995 59 -74.6995 60 -74.6995 61 -74.3333 62 -74.3333 63 -74.3333 64 -74.3333 65 -75.6415 66 -75.6415 67 -75.1117 68 -75.1117 69 -75.3827 70 -75.3827 71 -75.3827 72 -75.3827 73 -74.9907 74 -74.9908 75 -74.9907 76 -74.9908 77 -75.0725 78 -75.0725 79 -75.0725 80 -75.0725 81 -75.2339 82 -75.2339 83 -75.2339 84 -75.2339 85 -75.1919 86 -75.1919 87 -39.1006 88 -39.1006 89 -38.9029 90 -38.9029 91 -38.1296 92 -38.1296 93 -39.1925 94 -39.1925 95 -38.4301 96 -38.4302 97 -38.4301 98 -38.4302 99 -39.0336 100 -39.0336 101 -39.0336 102 -39.0336 103 -38.3458 104 -38.3456 105 -38.3458 106 -38.3456 107 -38.6823 108 -38.6822 109 -38.6823 110 -38.6822 111 -38.8683 112 -38.8684 113 -38.8683 114 -38.8684 115 -38.4512 116 -38.4512 117 -38.4512 118 -38.4512 119 -38.7702 120 -38.7702 121 -38.7702 122 -38.7702 123 -38.4339 124 -38.4339 125 -38.4339 126 -38.4339 127 -38.7243 128 -38.7243 129 -38.8085 130 -38.8085 E-fermi : -0.2961 XC(G=0): -8.3935 alpha+bet : -7.5030 Fermi energy: -0.2961067356 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3984 2.00000 2 -28.3984 2.00000 3 -28.0536 2.00000 4 -28.0534 2.00000 5 -28.0078 2.00000 6 -28.0077 2.00000 7 -28.0023 2.00000 8 -28.0023 2.00000 9 -23.5057 2.00000 10 -23.4983 2.00000 11 -23.4464 2.00000 12 -23.4444 2.00000 13 -23.4153 2.00000 14 -23.4054 2.00000 15 -23.3650 2.00000 16 -23.3574 2.00000 17 -20.3629 2.00000 18 -20.3474 2.00000 19 -20.0900 2.00000 20 -20.0733 2.00000 21 -20.0594 2.00000 22 -20.0578 2.00000 23 -19.9809 2.00000 24 -19.9781 2.00000 25 -19.8829 2.00000 26 -19.8787 2.00000 27 -19.8413 2.00000 28 -19.8349 2.00000 29 -19.7782 2.00000 30 -19.7660 2.00000 31 -19.7598 2.00000 32 -19.7518 2.00000 33 -19.7264 2.00000 34 -19.7059 2.00000 35 -19.6450 2.00000 36 -19.6318 2.00000 37 -19.5228 2.00000 38 -19.5099 2.00000 39 -19.3599 2.00000 40 -19.3353 2.00000 41 -19.3309 2.00000 42 -19.2958 2.00000 43 -19.2923 2.00000 44 -19.2883 2.00000 45 -19.2767 2.00000 46 -19.2756 2.00000 47 -19.2721 2.00000 48 -19.2460 2.00000 49 -19.2352 2.00000 50 -19.2073 2.00000 51 -19.2007 2.00000 52 -19.1960 2.00000 53 -19.1882 2.00000 54 -19.1544 2.00000 55 -19.1458 2.00000 56 -19.1455 2.00000 57 -19.1398 2.00000 58 -19.1316 2.00000 59 -19.1047 2.00000 60 -19.0848 2.00000 61 -19.0542 2.00000 62 -19.0362 2.00000 63 -13.7764 2.00000 64 -13.7714 2.00000 65 -13.7498 2.00000 66 -13.7481 2.00000 67 -13.1303 2.00000 68 -13.1276 2.00000 69 -12.9917 2.00000 70 -12.9894 2.00000 71 -11.9258 2.00000 72 -11.9252 2.00000 73 -11.8839 2.00000 74 -11.8822 2.00000 75 -11.8652 2.00000 76 -11.8648 2.00000 77 -11.6088 2.00000 78 -11.6060 2.00000 79 -11.5769 2.00000 80 -11.5720 2.00000 81 -11.5539 2.00000 82 -11.5499 2.00000 83 -11.5467 2.00000 84 -11.5411 2.00000 85 -11.5380 2.00000 86 -11.5330 2.00000 87 -11.5100 2.00000 88 -11.5086 2.00000 89 -11.4891 2.00000 90 -11.4886 2.00000 91 -11.4838 2.00000 92 -11.4769 2.00000 93 -11.4657 2.00000 94 -11.4616 2.00000 95 -9.6809 2.00000 96 -9.4870 2.00000 97 -9.4543 2.00000 98 -9.4171 2.00000 99 -9.2731 2.00000 100 -9.1490 2.00000 101 -9.0552 2.00000 102 -8.9641 2.00000 103 -8.0256 2.00000 104 -8.0114 2.00000 105 -7.9714 2.00000 106 -7.9714 2.00000 107 -7.9500 2.00000 108 -7.9145 2.00000 109 -7.8857 2.00000 110 -7.8354 2.00000 111 -7.8175 2.00000 112 -7.7740 2.00000 113 -7.7721 2.00000 114 -7.7649 2.00000 115 -7.7372 2.00000 116 -7.6889 2.00000 117 -7.6760 2.00000 118 -7.6417 2.00000 119 -7.5986 2.00000 120 -7.5917 2.00000 121 -7.4725 2.00000 122 -7.4644 2.00000 123 -7.4112 2.00000 124 -7.2604 2.00000 125 -7.2584 2.00000 126 -7.1891 2.00000 127 -7.1759 2.00000 128 -7.1188 2.00000 129 -7.0423 2.00000 130 -7.0025 2.00000 131 -6.8302 2.00000 132 -6.8258 2.00000 133 -6.8195 2.00000 134 -6.7693 2.00000 135 -6.7527 2.00000 136 -6.7147 2.00000 137 -6.6353 2.00000 138 -6.5757 2.00000 139 -6.5689 2.00000 140 -6.5053 2.00000 141 -6.4716 2.00000 142 -6.4344 2.00000 143 -6.3475 2.00000 144 -6.3401 2.00000 145 -6.2407 2.00000 146 -6.1946 2.00000 147 -6.0656 2.00000 148 -6.0130 2.00000 149 -5.6150 2.00000 150 -5.5653 2.00000 151 -5.5321 2.00000 152 -5.5052 2.00000 153 -5.4812 2.00000 154 -5.4810 2.00000 155 -5.2443 2.00000 156 -5.1737 2.00000 157 -5.1511 2.00000 158 -4.9188 2.00000 159 -4.9156 2.00000 160 -4.9105 2.00000 161 -4.7203 2.00000 162 -4.7202 2.00000 163 -4.5316 2.00000 164 -4.5263 2.00000 165 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-2.4742 2.00000 216 -2.4559 2.00000 217 -2.4016 2.00000 218 -2.3469 2.00000 219 -2.2039 2.00000 220 -2.1963 2.00000 221 -2.1852 2.00000 222 -2.1078 2.00000 223 -2.0906 2.00000 224 -2.0762 2.00000 225 -2.0697 2.00000 226 -2.0335 2.00000 227 -2.0258 2.00000 228 -2.0119 2.00000 229 -1.9991 2.00000 230 -1.9862 2.00000 231 -1.9648 2.00000 232 -1.9280 2.00000 233 -1.9188 2.00000 234 -1.8992 2.00000 235 -1.8422 2.00000 236 -1.8182 2.00000 237 -1.7981 2.00000 238 -1.7955 2.00000 239 -1.6467 2.00000 240 -1.6042 2.00000 241 -1.5904 2.00000 242 -1.5551 2.00000 243 -1.5330 2.00000 244 -1.5281 2.00000 245 -1.4980 2.00000 246 -1.4946 2.00000 247 -1.3872 2.00000 248 -1.3631 2.00000 249 -1.3496 2.00000 250 -1.3323 2.00000 251 -1.3249 2.00000 252 -1.2760 2.00000 253 -1.2648 2.00000 254 -1.2459 2.00000 255 -1.2434 2.00000 256 -1.2133 2.00000 257 -1.1805 2.00000 258 -1.1636 2.00000 259 -1.1621 2.00000 260 -1.1284 2.00000 261 -1.1044 2.00000 262 -1.0909 2.00000 263 -1.0870 2.00000 264 -1.0861 2.00000 265 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0.016737 0.004399 0.012928 3.15151 2.01538 6.03391 -0.002815 -0.003344 -0.000611 15.99076 2.01538 3.52172 0.002815 -0.003344 0.000611 26.00279 6.09167 3.46054 0.002815 0.003344 0.000611 13.16354 6.09167 5.97274 -0.002815 0.003344 -0.000611 21.44917 5.82473 1.27198 0.005625 -0.002677 -0.003800 17.71715 5.82473 8.16131 -0.005625 -0.002677 0.003800 7.70512 2.28232 8.22248 -0.005625 0.002677 0.003800 11.43714 2.28232 1.33315 0.005625 0.002677 -0.003800 20.60728 6.29103 2.48816 0.005361 0.009301 0.010612 18.55904 6.29103 6.94512 -0.005361 0.009301 -0.010612 8.54701 1.81602 7.00629 -0.005361 -0.009301 -0.010612 10.59525 1.81602 2.54933 0.005361 -0.009301 0.010612 20.63720 1.65323 6.22797 0.006560 -0.009019 0.014812 18.52912 1.65323 3.20531 -0.006560 -0.009019 -0.014812 8.51709 6.45382 3.26649 -0.006560 0.009019 -0.014812 10.62517 6.45382 6.28914 0.006560 0.009019 0.014812 19.09805 1.40750 6.45558 -0.008679 -0.007252 -0.008097 20.06828 1.40750 2.97770 0.008679 -0.007252 0.008097 10.05625 6.69955 3.03887 0.008679 0.007252 0.008097 9.08602 6.69955 6.51676 -0.008679 0.007252 -0.008097 3.83854 2.03323 3.16145 -0.002012 -0.005265 0.003121 15.30372 2.03323 6.39418 0.002012 -0.005265 -0.003121 25.31575 6.07382 6.33301 0.002012 0.005265 -0.003121 13.85057 6.07382 3.10028 -0.002012 0.005265 0.003121 22.88196 3.19335 2.63839 -0.007625 0.004558 0.003399 16.28437 3.19335 6.79489 0.007625 0.004558 -0.003399 6.27234 4.91370 6.85606 0.007625 -0.004558 -0.003399 12.86993 4.91370 2.69957 -0.007625 -0.004558 0.003399 13.14377 -0.00000 7.78847 0.020305 0.000000 -0.018155 5.99850 -0.00000 1.76716 -0.020305 -0.000000 0.018155 12.23894 -0.00000 9.10913 -0.000197 -0.000000 0.009974 6.90333 -0.00000 0.44649 0.000197 0.000000 -0.009974 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1425446854 eV energy without entropy= -677.1425446854 energy(sigma->0) = -677.14254469 d Force = 0.1127630E-02[ 0.939E-03, 0.132E-02] d Energy = 0.9589150E-03 0.169E-03 d Force =-0.6050240E+00[-0.605E+00,-0.605E+00] d Ewald = 0.1315167E+01-0.192E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3303596E-03 (-0.1481851E+00) number of electron 560.0000028 magnetization augmentation part 35.1172221 magnetization free energy = -0.677142214437E+03 energy without entropy= -0.677142214437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1283987E-02 (-0.3151905E-02) number of electron 560.0000028 magnetization augmentation part 35.1270385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 1.0696 free energy = -0.677143498425E+03 energy without entropy= -0.677143498425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5851858E-03 (-0.1324479E-03) number of electron 560.0000028 magnetization augmentation part 35.1307628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 1.1234 1.6326 free energy = -0.677142913239E+03 energy without entropy= -0.677142913239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1412963E-03 (-0.4034011E-04) number of electron 560.0000028 magnetization augmentation part 35.1286157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 2.1975 0.9957 0.9957 free energy = -0.677142771942E+03 energy without entropy= -0.677142771942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3011599E-05 (-0.6834726E-05) number of electron 560.0000028 magnetization augmentation part 35.1286157 magnetization free energy = -0.677142768931E+03 energy without entropy= -0.677142768931E+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 -35.3186 4 -35.3186 5 -35.2864 6 -35.2864 7 -35.2864 8 -35.2864 9 -39.3507 10 -40.2591 11 -39.2328 12 -39.2328 13 -39.1695 14 -39.1695 15 -39.1695 16 -39.1695 17 -95.1245 18 -95.1245 19 -95.1245 20 -95.1245 21 -95.0205 22 -95.0205 23 -95.0205 24 -95.0205 25 -94.1230 26 -94.1230 27 -94.1884 28 -94.1884 29 -93.3997 30 -93.3997 31 -93.3997 32 -93.3997 33 -74.5815 34 -74.5815 35 -74.5815 36 -74.5815 37 -74.5506 38 -74.5506 39 -74.5506 40 -74.5506 41 -74.6543 42 -74.6543 43 -74.6543 44 -74.6543 45 -74.8004 46 -74.8004 47 -74.8004 48 -74.8004 49 -74.7632 50 -74.7632 51 -74.7632 52 -74.7632 53 -74.6446 54 -74.6446 55 -74.6446 56 -74.6446 57 -74.6915 58 -74.6915 59 -74.6915 60 -74.6915 61 -74.3396 62 -74.3396 63 -74.3396 64 -74.3396 65 -75.6404 66 -75.6404 67 -75.1137 68 -75.1137 69 -75.3783 70 -75.3783 71 -75.3783 72 -75.3783 73 -74.9884 74 -74.9884 75 -74.9884 76 -74.9884 77 -75.0650 78 -75.0650 79 -75.0650 80 -75.0650 81 -75.2303 82 -75.2303 83 -75.2303 84 -75.2303 85 -75.1948 86 -75.1948 87 -39.1038 88 -39.1038 89 -38.8914 90 -38.8914 91 -38.1335 92 -38.1335 93 -39.1970 94 -39.1970 95 -38.4253 96 -38.4253 97 -38.4253 98 -38.4253 99 -39.0297 100 -39.0297 101 -39.0297 102 -39.0297 103 -38.3428 104 -38.3426 105 -38.3428 106 -38.3426 107 -38.6726 108 -38.6725 109 -38.6726 110 -38.6725 111 -38.8596 112 -38.8597 113 -38.8596 114 -38.8597 115 -38.4369 116 -38.4370 117 -38.4369 118 -38.4370 119 -38.7610 120 -38.7610 121 -38.7610 122 -38.7610 123 -38.4288 124 -38.4288 125 -38.4288 126 -38.4288 127 -38.7290 128 -38.7290 129 -38.8087 130 -38.8087 E-fermi : -0.2919 XC(G=0): -8.3950 alpha+bet : -7.5057 Fermi energy: -0.2918894821 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3952 2.00000 2 -28.3952 2.00000 3 -28.0521 2.00000 4 -28.0520 2.00000 5 -28.0097 2.00000 6 -28.0096 2.00000 7 -28.0041 2.00000 8 -28.0041 2.00000 9 -23.5073 2.00000 10 -23.4998 2.00000 11 -23.4476 2.00000 12 -23.4456 2.00000 13 -23.4123 2.00000 14 -23.4023 2.00000 15 -23.3620 2.00000 16 -23.3543 2.00000 17 -20.3590 2.00000 18 -20.3435 2.00000 19 -20.0921 2.00000 20 -20.0757 2.00000 21 -20.0553 2.00000 22 -20.0534 2.00000 23 -19.9768 2.00000 24 -19.9739 2.00000 25 -19.8756 2.00000 26 -19.8712 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2.00000 227 -2.0237 2.00000 228 -2.0050 2.00000 229 -1.9978 2.00000 230 -1.9845 2.00000 231 -1.9644 2.00000 232 -1.9265 2.00000 233 -1.9182 2.00000 234 -1.8977 2.00000 235 -1.8450 2.00000 236 -1.8206 2.00000 237 -1.8004 2.00000 238 -1.7973 2.00000 239 -1.6449 2.00000 240 -1.5988 2.00000 241 -1.5909 2.00000 242 -1.5584 2.00000 243 -1.5329 2.00000 244 -1.5281 2.00000 245 -1.4983 2.00000 246 -1.4948 2.00000 247 -1.3832 2.00000 248 -1.3618 2.00000 249 -1.3477 2.00000 250 -1.3290 2.00000 251 -1.3263 2.00000 252 -1.2738 2.00000 253 -1.2626 2.00000 254 -1.2418 2.00000 255 -1.2416 2.00000 256 -1.2119 2.00000 257 -1.1802 2.00000 258 -1.1604 2.00000 259 -1.1601 2.00000 260 -1.1260 2.00000 261 -1.0993 2.00000 262 -1.0866 2.00000 263 -1.0843 2.00000 264 -1.0825 2.00000 265 -1.0559 2.00000 266 -1.0178 2.00000 267 -1.0149 2.00000 268 -0.9890 2.00000 269 -0.9877 2.00000 270 -0.9652 2.00000 271 -0.9631 2.00000 272 -0.9520 2.00000 273 -0.9355 2.00000 274 -0.9023 2.00000 275 -0.8829 2.00000 276 -0.8504 2.00000 277 -0.8429 2.00000 278 -0.8074 2.00000 279 -0.6489 2.00000 280 -0.6381 2.00000 281 4.2090 0.00000 282 5.3063 0.00000 283 5.4296 0.00000 284 5.8468 0.00000 285 5.8792 0.00000 286 6.0897 0.00000 287 6.1343 0.00000 288 6.2160 0.00000 289 6.2963 0.00000 290 6.3567 0.00000 291 6.6163 0.00000 292 6.6314 0.00000 293 6.7362 0.00000 294 6.7811 0.00000 295 6.8982 0.00000 296 6.9081 0.00000 297 6.9957 0.00000 298 7.0562 0.00000 299 7.1165 0.00000 300 7.2249 0.00000 301 7.2727 0.00000 302 7.3357 0.00000 303 7.3453 0.00000 304 7.3702 0.00000 305 7.3815 0.00000 306 7.4260 0.00000 307 7.4358 0.00000 308 7.4886 0.00000 309 7.4977 0.00000 310 7.5945 0.00000 311 7.5959 0.00000 312 7.6645 0.00000 313 7.7848 0.00000 314 7.7905 0.00000 315 7.7988 0.00000 316 7.8016 0.00000 317 7.8395 0.00000 318 7.8798 0.00000 319 7.8947 0.00000 320 7.9035 0.00000 321 7.9290 0.00000 322 7.9614 0.00000 323 8.0028 0.00000 324 8.0278 0.00000 325 8.0663 0.00000 326 8.0740 0.00000 327 8.1175 0.00000 328 8.1276 0.00000 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energy(sigma->0) = -677.14276893 d Force = 0.1098043E-02[ 0.318E-03, 0.188E-02] d Energy = 0.2242455E-03 0.874E-03 d Force =-0.1209444E+01[-0.121E+01,-0.121E+01] d Ewald = 0.2632570E+01-0.384E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9747365E-04 (-0.2372512E-01) number of electron 560.0000027 magnetization augmentation part 35.1317926 magnetization free energy = -0.677142869416E+03 energy without entropy= -0.677142869416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2046147E-03 (-0.4995939E-03) number of electron 560.0000027 magnetization augmentation part 35.1277730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 1.0435 free energy = -0.677143074031E+03 energy without entropy= -0.677143074031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9378838E-04 (-0.2271733E-04) number of electron 560.0000027 magnetization augmentation part 35.1260508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 1.1645 1.5336 free energy = -0.677142980242E+03 energy without entropy= -0.677142980242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2479416E-04 (-0.6490297E-05) number of electron 560.0000027 magnetization augmentation part 35.1268802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.1764 0.9871 0.9871 free energy = -0.677142955448E+03 energy without entropy= -0.677142955448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3082576E-05 (-0.1010340E-05) number of electron 560.0000027 magnetization augmentation part 35.1268802 magnetization free energy = -0.677142952366E+03 energy without entropy= -0.677142952366E+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 -35.6802 2 -35.6802 3 -35.3195 4 -35.3195 5 -35.2861 6 -35.2861 7 -35.2861 8 -35.2861 9 -39.3506 10 -40.2647 11 -39.2371 12 -39.2371 13 -39.1730 14 -39.1730 15 -39.1730 16 -39.1730 17 -95.1263 18 -95.1263 19 -95.1263 20 -95.1263 21 -95.0205 22 -95.0205 23 -95.0205 24 -95.0205 25 -94.1209 26 -94.1209 27 -94.1873 28 -94.1873 29 -93.3998 30 -93.3998 31 -93.3998 32 -93.3998 33 -74.5828 34 -74.5828 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6.79322 0.000561 0.001081 -0.009085 6.27310 4.91075 6.85505 0.000561 -0.001081 -0.009085 12.87259 4.91075 2.69984 -0.000561 -0.001081 0.009085 13.14558 -0.00000 7.78686 0.022826 0.000000 -0.019033 6.00011 -0.00000 1.76802 -0.022826 -0.000000 0.019033 12.24133 -0.00000 9.10794 -0.001057 -0.000000 0.004737 6.90436 -0.00000 0.44694 0.001057 0.000000 -0.004737 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1429523657 eV energy without entropy= -677.1429523657 energy(sigma->0) = -677.14295237 d Force =-0.2673386E-03[-0.407E-03,-0.128E-03] d Energy = 0.1834348E-03-0.451E-03 d Force = 0.4825777E+00[ 0.483E+00, 0.482E+00] d Ewald =-0.1056039E+01 0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3614076E-03 (-0.1662587E-01) number of electron 560.0000027 magnetization augmentation part 35.1252724 magnetization free energy = -0.677143316856E+03 energy without entropy= -0.677143316856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3062867E-03 (-0.3882054E-03) number of electron 560.0000027 magnetization augmentation part 35.1257789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.677143623143E+03 energy without entropy= -0.677143623143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3626102E-04 (-0.9682812E-05) number of electron 560.0000027 magnetization augmentation part 35.1258758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 1.0437 1.8853 free energy = -0.677143586881E+03 energy without entropy= -0.677143586881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7436756E-05 (-0.6002224E-05) number of electron 560.0000027 magnetization augmentation part 35.1258758 magnetization free energy = -0.677143579445E+03 energy without entropy= -0.677143579445E+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 -35.6800 2 -35.6800 3 -35.3196 4 -35.3196 5 -35.2861 6 -35.2862 7 -35.2861 8 -35.2862 9 -39.3455 10 -40.2653 11 -39.2384 12 -39.2384 13 -39.1713 14 -39.1713 15 -39.1713 16 -39.1713 17 -95.1246 18 -95.1246 19 -95.1246 20 -95.1246 21 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0.530E-11 -.281E+01 -.538E-03 0.388E-07 -.154E-03 0.956E+01 -.714E-06 -.797E+02 -.956E+01 0.142E-06 0.878E+02 -.989E-03 0.153E-10 -.811E+01 0.571E-03 0.110E-07 -.211E-03 -.956E+01 0.714E-06 0.797E+02 0.956E+01 -.142E-06 -.878E+02 0.989E-03 -.153E-10 0.811E+01 -.571E-03 -.110E-07 0.211E-03 ----------------------------------------------------------------------------------------------- -.822E-11 -.159E-09 -.112E-09 -.336E-12 0.710E-12 -.270E-12 0.311E-13 0.235E-13 0.711E-14 -.697E-11 0.232E-10 0.738E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41615 -0.00000 3.95531 -0.003628 0.000000 -0.004432 5.73056 -0.00000 5.59968 0.003628 -0.000000 0.004432 3.01161 -0.00000 9.08048 -0.001170 -0.000000 0.002779 16.13510 -0.00000 0.47451 0.001170 0.000000 -0.002779 23.10952 4.94885 8.05296 -0.002796 -0.001593 -0.006287 16.06672 4.94885 1.37808 0.002796 -0.001593 0.006287 6.05196 3.15336 1.44006 0.002796 0.001593 0.006287 13.09476 3.15336 8.11494 -0.002796 0.001593 -0.006287 9.57336 -0.00000 4.77750 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.56598 4.05110 4.80849 0.000000 0.000000 0.000000 14.58074 4.05110 4.74651 0.000000 0.000000 0.000000 19.82499 3.96964 2.28725 -0.002949 0.002437 0.000851 19.35124 3.96964 7.14379 0.002949 0.002437 -0.000851 9.33648 4.13257 7.20577 0.002949 -0.002437 -0.000851 9.81023 4.13257 2.34923 -0.002949 -0.002437 0.000851 21.50011 5.29945 4.87957 -0.016627 -0.002798 -0.006478 17.67612 5.29945 4.55147 0.016627 -0.002798 0.006478 7.66136 2.80275 4.61345 0.016627 0.002798 0.006478 11.48535 2.80275 4.94155 -0.016627 0.002798 -0.006478 17.18079 2.71644 9.36757 0.010929 0.014871 0.001589 21.99544 2.71644 0.06347 -0.010929 0.014871 -0.001589 11.98068 5.38577 0.12544 -0.010929 -0.014871 -0.001589 7.16603 5.38577 9.42955 0.010929 -0.014871 0.001589 4.17843 -0.00000 2.66860 0.003681 -0.000000 0.001720 14.96828 -0.00000 6.88640 -0.003681 0.000000 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2.03035 6.39303 0.005199 0.004946 -0.003445 25.32268 6.07185 6.33105 0.005199 -0.004946 -0.003445 13.85355 6.07185 3.09999 -0.005199 -0.004946 0.003445 22.88814 3.19232 2.63840 -0.002252 -0.000964 0.007218 16.28809 3.19232 6.79264 0.002252 -0.000964 -0.007218 6.27333 4.90988 6.85461 0.002252 0.000964 -0.007218 12.87338 4.90988 2.70038 -0.002252 0.000964 0.007218 13.14640 -0.00000 7.78611 0.000951 0.000000 -0.011123 6.00032 -0.00000 1.76888 -0.000951 -0.000000 0.011123 12.24212 -0.00000 9.10778 -0.002400 0.000000 -0.001918 6.90459 -0.00000 0.44722 0.002400 -0.000000 0.001918 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1435794447 eV energy without entropy= -677.1435794447 energy(sigma->0) = -677.14357944 d Force = 0.7463814E-03[ 0.553E-03, 0.940E-03] d Energy = 0.6270791E-03 0.119E-03 d Force = 0.6747392E+00[ 0.674E+00, 0.675E+00] d Ewald = 0.9563168E+00-0.282E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000627 1 .order -0.000604 -0.000798 -0.000410 (g-gl).g = 0.260E-02 g.g = 0.245E-02 gl.gl = 0.336E-02 g(Force) = 0.197E-02 g(Stress)= 0.476E-03 ortho = 0.328E-04 gamma = 0.77343 trial = 0.32220 opt step = 0.66360 (harmonic = 0.66360) maximal distance =0.00417716 next E = -677.143774 (d E = -0.00082) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2772016E-05 (-0.1872529E-01) number of electron 560.0000027 magnetization augmentation part 35.1242594 magnetization free energy = -0.677143589654E+03 energy without entropy= -0.677143589654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3467798E-03 (-0.4421632E-03) number of electron 560.0000027 magnetization augmentation part 35.1246516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 1.0178 free energy = -0.677143936433E+03 energy without entropy= -0.677143936433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3972932E-04 (-0.1081256E-04) number of electron 560.0000027 magnetization augmentation part 35.1246468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0313 1.9180 free energy = -0.677143896704E+03 energy without entropy= -0.677143896704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7448682E-05 (-0.6945812E-05) number of electron 560.0000027 magnetization augmentation part 35.1246468 magnetization free energy = -0.677143889255E+03 energy without entropy= -0.677143889255E+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 -35.6796 2 -35.6796 3 -35.3201 4 -35.3201 5 -35.2864 6 -35.2864 7 -35.2864 8 -35.2864 9 -39.3385 10 -40.2658 11 -39.2399 12 -39.2399 13 -39.1692 14 -39.1692 15 -39.1692 16 -39.1692 17 -95.1224 18 -95.1224 19 -95.1224 20 -95.1224 21 -95.0249 22 -95.0249 23 -95.0249 24 -95.0249 25 -94.1268 26 -94.1268 27 -94.1892 28 -94.1892 29 -93.4009 30 -93.4009 31 -93.4009 32 -93.4009 33 -74.5823 34 -74.5823 35 -74.5823 36 -74.5823 37 -74.5529 38 -74.5529 39 -74.5529 40 -74.5529 41 -74.6466 42 -74.6466 43 -74.6466 44 -74.6466 45 -74.7888 46 -74.7888 47 -74.7888 48 -74.7888 49 -74.7719 50 -74.7719 51 -74.7719 52 -74.7719 53 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0.599E-13 -.156E-12 0.231E-13 -.169E-13 -.249E-13 -.151E-10 -.240E-11 0.253E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41642 -0.00000 3.95488 -0.004371 0.000000 -0.004702 5.73138 -0.00000 5.60023 0.004371 -0.000000 0.004702 3.01182 -0.00000 9.08207 -0.000777 -0.000000 0.001538 16.13598 -0.00000 0.47305 0.000777 0.000000 -0.001538 23.11091 4.94802 8.05283 -0.003491 -0.001587 -0.006589 16.06770 4.94802 1.37800 0.003491 -0.001587 0.006589 6.05229 3.15319 1.44014 0.003491 0.001587 0.006589 13.09550 3.15319 8.11497 -0.003491 0.001587 -0.006589 9.57390 -0.00000 4.77756 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.56619 4.05060 4.80863 0.000000 0.000000 0.000000 14.58160 4.05060 4.74649 0.000000 0.000000 0.000000 19.82617 3.96905 2.28678 -0.004216 0.004895 0.004852 19.35244 3.96905 7.14406 0.004216 0.004895 -0.004852 9.33703 4.13216 7.20620 0.004216 -0.004895 -0.004852 9.81076 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1.76979 0.022671 -0.000000 0.002769 12.24296 -0.00000 9.10761 -0.003850 0.000000 -0.009171 6.90484 -0.00000 0.44751 0.003850 -0.000000 0.009171 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1438892553 eV energy without entropy= -677.1438892553 energy(sigma->0) = -677.14388926 d Force = 0.4040002E-03[ 0.222E-03, 0.586E-03] d Energy = 0.3098106E-03 0.942E-04 d Force = 0.7138731E+00[ 0.713E+00, 0.714E+00] d Ewald = 0.1012244E+01-0.298E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5454965E-03 (-0.1565847E-01) number of electron 560.0000028 magnetization augmentation part 35.1260973 magnetization free energy = -0.677144442200E+03 energy without entropy= -0.677144442200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3009988E-03 (-0.3821093E-03) number of electron 560.0000027 magnetization augmentation part 35.1248227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 0.9053 free energy = -0.677144743199E+03 energy without entropy= -0.677144743199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1832617E-04 (-0.9262949E-05) number of electron 560.0000027 magnetization augmentation part 35.1248273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 1.0728 1.3674 free energy = -0.677144724873E+03 energy without entropy= -0.677144724873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1602733E-05 (-0.5695704E-05) number of electron 560.0000027 magnetization augmentation part 35.1248273 magnetization free energy = -0.677144723270E+03 energy without entropy= -0.677144723270E+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 -35.6795 2 -35.6795 3 -35.3201 4 -35.3201 5 -35.2870 6 -35.2870 7 -35.2870 8 -35.2870 9 -39.3388 10 -40.2651 11 -39.2389 12 -39.2390 13 -39.1696 14 -39.1696 15 -39.1696 16 -39.1696 17 -95.1230 18 -95.1230 19 -95.1230 20 -95.1230 21 -95.0246 22 -95.0246 23 -95.0246 24 -95.0246 25 -94.1271 26 -94.1271 27 -94.1898 28 -94.1898 29 -93.4009 30 -93.4009 31 -93.4009 32 -93.4009 33 -74.5855 34 -74.5855 35 -74.5855 36 -74.5855 37 -74.5537 38 -74.5537 39 -74.5537 40 -74.5537 41 -74.6487 42 -74.6487 43 -74.6487 44 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-38.4376 126 -38.4376 127 -38.7162 128 -38.7162 129 -38.8066 130 -38.8066 E-fermi : -0.2932 XC(G=0): -8.3944 alpha+bet : -7.5047 Fermi energy: -0.2931753541 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3954 2.00000 2 -28.3954 2.00000 3 -28.0537 2.00000 4 -28.0536 2.00000 5 -28.0105 2.00000 6 -28.0104 2.00000 7 -28.0050 2.00000 8 -28.0050 2.00000 9 -23.5048 2.00000 10 -23.4973 2.00000 11 -23.4453 2.00000 12 -23.4433 2.00000 13 -23.4095 2.00000 14 -23.3994 2.00000 15 -23.3590 2.00000 16 -23.3513 2.00000 17 -20.3591 2.00000 18 -20.3436 2.00000 19 -20.0823 2.00000 20 -20.0655 2.00000 21 -20.0534 2.00000 22 -20.0519 2.00000 23 -19.9724 2.00000 24 -19.9695 2.00000 25 -19.8817 2.00000 26 -19.8776 2.00000 27 -19.8373 2.00000 28 -19.8314 2.00000 29 -19.7734 2.00000 30 -19.7613 2.00000 31 -19.7541 2.00000 32 -19.7440 2.00000 33 -19.7201 2.00000 34 -19.6981 2.00000 35 -19.6367 2.00000 36 -19.6240 2.00000 37 -19.5143 2.00000 38 -19.5005 2.00000 39 -19.3574 2.00000 40 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13.54992 1.77519 1.21309 -0.002568 0.006001 -0.007826 20.58174 3.70445 8.77299 0.012834 -0.007836 0.004389 18.59730 3.70445 0.65842 -0.012834 -0.007836 -0.004389 8.58181 4.39665 0.72047 -0.012834 0.007836 -0.004389 10.56625 4.39665 8.83504 0.012834 0.007836 0.004389 21.08874 4.24401 3.93946 0.009544 -0.014510 -0.005852 18.09031 4.24401 5.49195 -0.009544 -0.014510 0.005852 8.07481 3.85709 5.55400 -0.009544 0.014510 0.005852 11.07324 3.85709 4.00151 0.009544 0.014510 -0.005852 20.94388 5.04052 6.23040 0.009509 0.001399 0.009219 18.23517 5.04052 3.20100 -0.009509 0.001399 -0.009219 8.21967 3.06058 3.26306 -0.009509 -0.001399 -0.009219 10.92838 3.06058 6.29246 0.009509 -0.001399 0.009219 21.05100 6.64287 4.36619 -0.000715 -0.006620 0.005179 18.12805 6.64287 5.06522 0.000715 -0.006620 -0.005179 8.11255 1.45823 5.12727 0.000715 0.006620 -0.005179 11.03550 1.45823 4.42824 -0.000715 0.006620 0.005179 20.59700 1.34087 9.42723 0.013185 0.022564 0.001401 18.58205 1.34087 0.00418 -0.013185 0.022564 -0.001401 8.56655 6.76023 0.06623 -0.013185 -0.022564 -0.001401 10.58150 6.76023 9.48928 0.013185 -0.022564 0.001401 21.54929 3.08350 1.44340 0.015448 -0.004683 -0.001921 17.62976 3.08350 7.98800 -0.015448 -0.004683 0.001921 7.61426 5.01760 8.05006 -0.015448 0.004683 0.001921 11.53379 5.01760 1.50546 0.015448 0.004683 -0.001921 22.99049 5.36943 4.97318 0.014499 -0.006144 0.000442 16.18855 5.36943 4.45823 -0.014499 -0.006144 -0.000442 6.17306 2.73167 4.52028 -0.014499 0.006144 -0.000442 12.97499 2.73167 5.03523 0.014499 0.006144 0.000442 3.43723 2.68117 0.11805 -0.020857 0.009481 0.005512 15.71082 2.68117 9.43746 0.020857 0.009481 -0.005512 25.72632 5.41993 9.37541 0.020857 -0.009481 -0.005512 13.45273 5.41993 0.05600 -0.020857 -0.009481 0.005512 1.08567 -0.00000 3.11558 0.010587 -0.000000 0.017438 18.06239 -0.00000 6.43994 -0.010587 0.000000 -0.017438 9.97924 -0.00000 6.79048 0.017803 -0.000000 0.018049 9.16882 -0.00000 2.76504 -0.017803 0.000000 -0.018049 3.73755 2.77679 6.24813 0.005183 -0.012061 0.015362 15.41050 2.77679 3.30739 -0.005183 -0.012061 -0.015362 25.42600 5.32431 3.24533 -0.005183 0.012061 -0.015362 13.75305 5.32431 6.18607 0.005183 0.012061 0.015362 20.52884 5.83029 1.61854 -0.004190 0.010578 -0.004012 18.65021 5.83029 7.81286 0.004190 0.010578 0.004012 8.63471 2.27081 7.87492 0.004190 -0.010578 0.004012 10.51334 2.27081 1.68060 -0.004190 -0.010578 -0.004012 19.79757 2.10948 6.39962 0.001261 0.000301 0.004853 19.38148 2.10948 3.03179 -0.001261 0.000301 -0.004853 9.36598 5.99162 3.09385 -0.001261 -0.000301 -0.004853 9.78207 5.99162 6.46167 0.001261 -0.000301 0.004853 3.69268 3.00126 3.26674 0.005021 0.001793 -0.003690 15.45537 3.00126 6.28877 -0.005021 0.001793 0.003690 25.47087 5.09985 6.22672 -0.005021 -0.001793 0.003690 13.70818 5.09985 3.20469 0.005021 -0.001793 -0.003690 12.21664 -0.00000 8.12545 0.022625 -0.000000 0.001653 6.93141 -0.00000 1.43007 -0.022625 0.000000 -0.001653 1.94923 -0.00000 2.63554 -0.003379 -0.000000 0.017339 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-0.001076 -0.000443 20.61546 6.28940 2.48594 0.006135 -0.002606 0.000749 18.56359 6.28940 6.94547 -0.006135 -0.002606 -0.000749 8.54809 1.81170 7.00752 -0.006135 0.002606 -0.000749 10.59996 1.81170 2.54799 0.006135 0.002606 0.000749 20.64461 1.64927 6.23469 0.002157 -0.013452 0.013248 18.53443 1.64927 3.19671 -0.002157 -0.013452 -0.013248 8.51894 6.45183 3.25877 -0.002157 0.013452 -0.013248 10.62911 6.45183 6.29675 0.002157 0.013452 0.013248 19.10267 1.40407 6.45000 -0.002004 -0.005402 -0.007490 20.07637 1.40407 2.98140 0.002004 -0.005402 0.007490 10.06088 6.69703 3.04346 0.002004 0.005402 0.007490 9.08718 6.69703 6.51206 -0.002004 0.005402 -0.007490 3.83852 2.02915 3.16264 -0.007113 0.001865 0.001315 15.30953 2.02915 6.39287 0.007113 0.001865 -0.001315 25.32503 6.07195 6.33082 0.007113 -0.001865 -0.001315 13.85401 6.07195 3.10059 -0.007113 -0.001865 0.001315 22.88984 3.19246 2.63974 -0.006779 -0.004803 0.002886 16.28920 3.19246 6.79167 0.006779 -0.004803 -0.002886 6.27371 4.90864 6.85372 0.006779 0.004803 -0.002886 12.87435 4.90864 2.70179 -0.006779 0.004803 0.002886 13.14726 -0.00000 7.78477 -0.016392 0.000000 -0.002755 6.00079 -0.00000 1.77074 0.016392 -0.000000 0.002755 12.24327 -0.00000 9.10747 -0.002743 0.000000 -0.011324 6.90478 -0.00000 0.44804 0.002743 -0.000000 0.011324 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1447232704 eV energy without entropy= -677.1447232704 energy(sigma->0) = -677.14472327 d Force = 0.7960227E-03[ 0.695E-03, 0.897E-03] d Energy = 0.8340151E-03-0.380E-04 d Force =-0.1006352E+00[-0.100E+00,-0.101E+00] d Ewald =-0.2140787E+00 0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000834 1 .order -0.000781 -0.000881 -0.000682 (g-gl).g = 0.268E-02 g.g = 0.300E-02 gl.gl = 0.245E-02 g(Force) = 0.256E-02 g(Stress)= 0.447E-03 ortho = 0.188E-03 gamma = 1.09353 trial = 0.27463 opt step = 1.09852 (harmonic = 1.21466) maximal distance =0.00818284 next E = -677.145837 (d E = -0.00195) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1237808E-02 (-0.1405640E+00) number of electron 560.0000028 magnetization augmentation part 35.1295286 magnetization free energy = -0.677143487065E+03 energy without entropy= -0.677143487065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2665240E-02 (-0.3380875E-02) number of electron 560.0000028 magnetization augmentation part 35.1258421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 0.9102 free energy = -0.677146152305E+03 energy without entropy= -0.677146152305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1715735E-03 (-0.8200830E-04) number of electron 560.0000028 magnetization augmentation part 35.1257955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 1.0846 1.3741 free energy = -0.677145980731E+03 energy without entropy= -0.677145980731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2289702E-04 (-0.5006890E-04) number of electron 560.0000028 magnetization augmentation part 35.1264138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.0551 0.9640 0.9640 free energy = -0.677145957834E+03 energy without entropy= -0.677145957834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.1611086E-05 (-0.7439792E-05) number of electron 560.0000028 magnetization augmentation part 35.1264138 magnetization free energy = -0.677145959445E+03 energy without entropy= -0.677145959445E+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 -35.6792 2 -35.6792 3 -35.3180 4 -35.3180 5 -35.2881 6 -35.2881 7 -35.2881 8 -35.2881 9 -39.3456 10 -40.2604 11 -39.2343 12 -39.2343 13 -39.1724 14 -39.1724 15 -39.1724 16 -39.1724 17 -95.1260 18 -95.1260 19 -95.1260 20 -95.1260 21 -95.0246 22 -95.0246 23 -95.0246 24 -95.0246 25 -94.1267 26 -94.1267 27 -94.1900 28 -94.1900 29 -93.4008 30 -93.4008 31 -93.4008 32 -93.4008 33 -74.5963 34 -74.5963 35 -74.5963 36 -74.5963 37 -74.5583 38 -74.5583 39 -74.5583 40 -74.5583 41 -74.6575 42 -74.6575 43 -74.6575 44 -74.6575 45 -74.8018 46 -74.8018 47 -74.8018 48 -74.8018 49 -74.7642 50 -74.7642 51 -74.7642 52 -74.7642 53 -74.6503 54 -74.6503 55 -74.6503 56 -74.6503 57 -74.6835 58 -74.6835 59 -74.6835 60 -74.6835 61 -74.3335 62 -74.3334 63 -74.3335 64 -74.3334 65 -75.6367 66 -75.6367 67 -75.1082 68 -75.1082 69 -75.3739 70 -75.3739 71 -75.3739 72 -75.3739 73 -74.9900 74 -74.9900 75 -74.9900 76 -74.9900 77 -75.0620 78 -75.0620 79 -75.0620 80 -75.0620 81 -75.2329 82 -75.2329 83 -75.2329 84 -75.2329 85 -75.1954 86 -75.1954 87 -39.1096 88 -39.1096 89 -38.8873 90 -38.8873 91 -38.1181 92 -38.1181 93 -39.1904 94 -39.1904 95 -38.4125 96 -38.4126 97 -38.4125 98 -38.4126 99 -39.0240 100 -39.0240 101 -39.0240 102 -39.0240 103 -38.3521 104 -38.3519 105 -38.3521 106 -38.3519 107 -38.6821 108 -38.6821 109 -38.6821 110 -38.6821 111 -38.8597 112 -38.8598 113 -38.8597 114 -38.8598 115 -38.4405 116 -38.4405 117 -38.4405 118 -38.4405 119 -38.7687 120 -38.7687 121 -38.7687 122 -38.7687 123 -38.4412 124 -38.4412 125 -38.4412 126 -38.4412 127 -38.7209 128 -38.7209 129 -38.8083 130 -38.8083 E-fermi : -0.2938 XC(G=0): -8.3940 alpha+bet : -7.5043 Fermi energy: -0.2938002398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3951 2.00000 2 -28.3951 2.00000 3 -28.0517 2.00000 4 -28.0515 2.00000 5 -28.0115 2.00000 6 -28.0114 2.00000 7 -28.0060 2.00000 8 -28.0060 2.00000 9 -23.5046 2.00000 10 -23.4971 2.00000 11 -23.4447 2.00000 12 -23.4426 2.00000 13 -23.4107 2.00000 14 -23.4007 2.00000 15 -23.3602 2.00000 16 -23.3526 2.00000 17 -20.3581 2.00000 18 -20.3425 2.00000 19 -20.0871 2.00000 20 -20.0708 2.00000 21 -20.0501 2.00000 22 -20.0481 2.00000 23 -19.9674 2.00000 24 -19.9645 2.00000 25 -19.8814 2.00000 26 -19.8771 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2.02784 6.39301 0.009205 -0.003516 0.001893 25.32676 6.07294 6.33122 0.009205 0.003516 0.001893 13.85359 6.07294 3.10190 -0.009205 0.003516 -0.001893 22.89050 3.19307 2.64249 -0.014857 -0.010150 -0.004901 16.28985 3.19307 6.79063 0.014857 -0.010150 0.004901 6.27408 4.90771 6.85242 0.014857 0.010150 0.004901 12.87474 4.90771 2.70428 -0.014857 0.010150 -0.004901 13.14728 -0.00000 7.78312 0.003829 0.000000 -0.003433 6.00154 -0.00000 1.77359 -0.003829 -0.000000 0.003433 12.24420 -0.00000 9.10707 0.000683 0.000000 -0.017408 6.90462 -0.00000 0.44963 -0.000683 -0.000000 0.017408 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1459594451 eV energy without entropy= -677.1459594451 energy(sigma->0) = -677.14595945 d Force = 0.1199929E-02[ 0.315E-03, 0.209E-02] d Energy = 0.1236175E-02-0.362E-04 d Force =-0.2947096E+00[-0.289E+00,-0.300E+00] d Ewald =-0.6347119E+00 0.340E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3721679E-03 (-0.1520269E-01) number of electron 560.0000028 magnetization augmentation part 35.1284499 magnetization free energy = -0.677146330002E+03 energy without entropy= -0.677146330002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3056495E-03 (-0.3687246E-03) number of electron 560.0000028 magnetization augmentation part 35.1258245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.677146635651E+03 energy without entropy= -0.677146635651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1929217E-04 (-0.7401899E-05) number of electron 560.0000028 magnetization augmentation part 35.1257157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 0.9963 1.8976 free energy = -0.677146616359E+03 energy without entropy= -0.677146616359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5082984E-07 (-0.5907725E-05) number of electron 560.0000028 magnetization augmentation part 35.1257157 magnetization free energy = -0.677146616308E+03 energy without entropy= -0.677146616308E+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 -35.6801 2 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-75.1951 87 -39.1092 88 -39.1092 89 -38.8876 90 -38.8876 91 -38.1221 92 -38.1221 93 -39.1891 94 -39.1891 95 -38.4137 96 -38.4138 97 -38.4137 98 -38.4138 99 -39.0250 100 -39.0250 101 -39.0250 102 -39.0250 103 -38.3503 104 -38.3501 105 -38.3503 106 -38.3501 107 -38.6805 108 -38.6805 109 -38.6805 110 -38.6805 111 -38.8575 112 -38.8576 113 -38.8575 114 -38.8576 115 -38.4373 116 -38.4373 117 -38.4373 118 -38.4373 119 -38.7680 120 -38.7680 121 -38.7680 122 -38.7680 123 -38.4404 124 -38.4404 125 -38.4404 126 -38.4404 127 -38.7215 128 -38.7215 129 -38.8106 130 -38.8106 E-fermi : -0.2946 XC(G=0): -8.3937 alpha+bet : -7.5038 Fermi energy: -0.2945659984 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3961 2.00000 2 -28.3961 2.00000 3 -28.0520 2.00000 4 -28.0518 2.00000 5 -28.0115 2.00000 6 -28.0114 2.00000 7 -28.0060 2.00000 8 -28.0060 2.00000 9 -23.5046 2.00000 10 -23.4971 2.00000 11 -23.4447 2.00000 12 -23.4427 2.00000 13 -23.4121 2.00000 14 -23.4022 2.00000 15 -23.3617 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2.00000 216 -2.4540 2.00000 217 -2.4016 2.00000 218 -2.3452 2.00000 219 -2.2050 2.00000 220 -2.1978 2.00000 221 -2.1840 2.00000 222 -2.1032 2.00000 223 -2.0885 2.00000 224 -2.0760 2.00000 225 -2.0683 2.00000 226 -2.0273 2.00000 227 -2.0255 2.00000 228 -1.9999 2.00000 229 -1.9992 2.00000 230 -1.9854 2.00000 231 -1.9647 2.00000 232 -1.9271 2.00000 233 -1.9191 2.00000 234 -1.8997 2.00000 235 -1.8495 2.00000 236 -1.8247 2.00000 237 -1.8044 2.00000 238 -1.8006 2.00000 239 -1.6464 2.00000 240 -1.5973 2.00000 241 -1.5891 2.00000 242 -1.5648 2.00000 243 -1.5328 2.00000 244 -1.5306 2.00000 245 -1.4990 2.00000 246 -1.4943 2.00000 247 -1.3831 2.00000 248 -1.3623 2.00000 249 -1.3473 2.00000 250 -1.3289 2.00000 251 -1.3267 2.00000 252 -1.2736 2.00000 253 -1.2667 2.00000 254 -1.2472 2.00000 255 -1.2428 2.00000 256 -1.2117 2.00000 257 -1.1818 2.00000 258 -1.1644 2.00000 259 -1.1612 2.00000 260 -1.1306 2.00000 261 -1.1046 2.00000 262 -1.0902 2.00000 263 -1.0889 2.00000 264 -1.0804 2.00000 265 -1.0583 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9.78276 5.99407 6.46503 0.004768 -0.012474 0.005993 3.69245 2.99954 3.26870 0.012833 0.013442 0.003836 15.45680 2.99954 6.28844 -0.012833 0.013442 -0.003836 25.47274 5.10139 6.22675 -0.012833 -0.013442 -0.003836 13.70838 5.10139 3.20701 0.012833 -0.013442 0.003836 12.21797 -0.00000 8.12494 -0.006847 -0.000000 0.002152 6.93128 -0.00000 1.43220 0.006847 0.000000 -0.002152 1.94961 -0.00000 2.64174 0.017168 -0.000000 0.009716 17.19964 -0.00000 6.91540 -0.017168 0.000000 -0.009716 1.38648 -0.00000 4.07536 0.012379 -0.000000 0.016222 17.76277 -0.00000 5.48178 -0.012379 0.000000 -0.016222 10.88579 -0.00000 7.22426 -0.003578 -0.000000 0.002613 8.26347 -0.00000 2.33288 0.003578 0.000000 -0.002613 9.36902 -0.00000 7.54777 -0.000333 -0.000000 0.004995 9.78024 -0.00000 2.00937 0.000333 0.000000 -0.004995 4.36107 2.45211 6.97321 -0.003392 -0.006749 -0.004282 14.78818 2.45211 2.58393 0.003392 -0.006749 0.004282 24.80411 5.64881 2.52224 0.003392 0.006749 0.004282 14.37701 5.64881 6.91152 -0.003392 0.006749 -0.004282 3.15289 2.01376 6.03806 0.011244 0.003455 0.006237 15.99636 2.01376 3.51908 -0.011244 0.003455 -0.006237 26.01230 6.08717 3.45739 -0.011244 -0.003455 -0.006237 13.16883 6.08717 5.97637 0.011244 -0.003455 0.006237 21.45584 5.81790 1.26913 0.011234 0.006213 -0.001323 17.72529 5.81790 8.16463 -0.011234 0.006213 0.001323 7.70935 2.28303 8.22632 -0.011234 -0.006213 0.001323 11.43990 2.28303 1.33082 0.011234 -0.006213 -0.001323 20.61778 6.29122 2.48616 0.008230 -0.000215 0.009993 18.56334 6.29122 6.94761 -0.008230 -0.000215 -0.009993 8.54740 1.80970 7.00930 -0.008230 0.000215 -0.009993 10.60185 1.80970 2.54785 0.008230 0.000215 0.009993 20.64644 1.64639 6.24261 0.000971 -0.015713 0.012241 18.53468 1.64639 3.19116 -0.000971 -0.015713 -0.012241 8.51875 6.45453 3.25285 -0.000971 0.015713 -0.012241 10.63050 6.45453 6.30429 0.000971 0.015713 0.012241 19.10273 1.40213 6.44712 -0.004266 -0.006570 -0.006135 20.07840 1.40213 2.98665 0.004266 -0.006570 0.006135 10.06246 6.69880 3.04834 0.004266 0.006570 0.006135 9.08679 6.69880 6.50880 -0.004266 0.006570 -0.006135 3.83757 2.02747 3.16402 -0.009561 0.000514 -0.001532 15.31168 2.02747 6.39312 0.009561 0.000514 0.001532 25.32761 6.07346 6.33143 0.009561 -0.000514 0.001532 13.85351 6.07346 3.10233 -0.009561 -0.000514 -0.001532 22.89079 3.19327 2.64337 -0.010072 -0.011990 -0.003106 16.29033 3.19327 6.79039 0.010072 -0.011990 0.003106 6.27439 4.90765 6.85208 0.010072 0.011990 0.003106 12.87486 4.90765 2.70506 -0.010072 0.011990 -0.003106 13.14745 -0.00000 7.78262 0.005411 0.000000 -0.001490 6.00180 -0.00000 1.77452 -0.005411 -0.000000 0.001490 12.24462 -0.00000 9.10686 0.002179 0.000000 -0.009898 6.90463 -0.00000 0.45028 -0.002179 -0.000000 0.009898 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1466163084 eV energy without entropy= -677.1466163084 energy(sigma->0) = -677.14661631 d Force = 0.6032854E-03[ 0.479E-03, 0.728E-03] d Energy = 0.6568633E-03-0.536E-04 d Force =-0.3166594E+00[-0.317E+00,-0.317E+00] d Ewald =-0.7180772E+00 0.401E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000657 1 .order -0.000616 -0.000741 -0.000491 (g-gl).g = 0.468E-02 g.g = 0.393E-02 gl.gl = 0.300E-02 g(Force) = 0.383E-02 g(Stress)= 0.103E-03 ortho = 0.367E-03 gamma = 1.55990 trial = 0.16460 opt step = 0.28398 (harmonic = 0.48713) maximal distance =0.00371378 next E = -677.146810 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.2102834E-03 (-0.8055309E-02) number of electron 560.0000028 magnetization augmentation part 35.1276312 magnetization free energy = -0.677146826643E+03 energy without entropy= -0.677146826643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1586377E-03 (-0.1967038E-03) number of electron 560.0000028 magnetization augmentation part 35.1256676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 0.9629 free energy = -0.677146985280E+03 energy without entropy= -0.677146985280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1153870E-04 (-0.4141582E-05) number of electron 560.0000028 magnetization augmentation part 35.1256310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 0.9935 1.8442 free energy = -0.677146973742E+03 energy without entropy= -0.677146973742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8219868E-06 (-0.3455104E-05) number of electron 560.0000028 magnetization augmentation part 35.1256310 magnetization free energy = -0.677146972920E+03 energy without entropy= -0.677146972920E+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 -35.6811 2 -35.6811 3 -35.3190 4 -35.3190 5 -35.2878 6 -35.2878 7 -35.2878 8 -35.2878 9 -39.3468 10 -40.2690 11 -39.2368 12 -39.2368 13 -39.1716 14 -39.1716 15 -39.1716 16 -39.1716 17 -95.1273 18 -95.1273 19 -95.1273 20 -95.1273 21 -95.0241 22 -95.0241 23 -95.0241 24 -95.0241 25 -94.1296 26 -94.1296 27 -94.1917 28 -94.1917 29 -93.4004 30 -93.4004 31 -93.4004 32 -93.4004 33 -74.5924 34 -74.5924 35 -74.5924 36 -74.5924 37 -74.5610 38 -74.5610 39 -74.5610 40 -74.5610 41 -74.6532 42 -74.6532 43 -74.6532 44 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0.00000 291 6.6100 0.00000 292 6.6277 0.00000 293 6.7386 0.00000 294 6.7711 0.00000 295 6.8952 0.00000 296 6.9098 0.00000 297 6.9935 0.00000 298 7.0558 0.00000 299 7.1105 0.00000 300 7.2229 0.00000 301 7.2595 0.00000 302 7.3357 0.00000 303 7.3464 0.00000 304 7.3748 0.00000 305 7.3763 0.00000 306 7.4203 0.00000 307 7.4325 0.00000 308 7.4874 0.00000 309 7.5004 0.00000 310 7.5818 0.00000 311 7.5886 0.00000 312 7.6587 0.00000 313 7.7798 0.00000 314 7.7898 0.00000 315 7.7906 0.00000 316 7.8034 0.00000 317 7.8302 0.00000 318 7.8806 0.00000 319 7.8839 0.00000 320 7.9088 0.00000 321 7.9096 0.00000 322 7.9616 0.00000 323 8.0014 0.00000 324 8.0149 0.00000 325 8.0619 0.00000 326 8.0707 0.00000 327 8.1037 0.00000 328 8.1261 0.00000 329 8.1708 0.00000 330 8.2601 0.00000 331 8.2644 0.00000 332 8.2844 0.00000 333 8.3248 0.00000 334 8.3768 0.00000 335 8.3830 0.00000 336 8.3956 0.00000 337 8.4311 0.00000 338 8.4790 0.00000 339 8.4876 0.00000 340 8.5119 0.00000 341 8.5158 0.00000 342 8.5441 0.00000 343 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1615332E-03 (-0.3209065E-01) number of electron 560.0000027 magnetization augmentation part 35.1289939 magnetization free energy = -0.677146812208E+03 energy without entropy= -0.677146812208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6255033E-03 (-0.7725000E-03) number of electron 560.0000027 magnetization augmentation part 35.1251288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 0.9522 free energy = -0.677147437712E+03 energy without entropy= -0.677147437712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4685351E-04 (-0.1611432E-04) number of electron 560.0000027 magnetization augmentation part 35.1249318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 1.0054 1.8244 free energy = -0.677147390858E+03 energy without entropy= -0.677147390858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4667279E-05 (-0.1313657E-04) number of electron 560.0000027 magnetization augmentation part 35.1256085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.1492 0.9582 0.9582 free energy = -0.677147386191E+03 energy without entropy= -0.677147386191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.9475261E-06 (-0.2151781E-05) number of electron 560.0000027 magnetization augmentation part 35.1256085 magnetization free energy = -0.677147385243E+03 energy without entropy= -0.677147385243E+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 -35.6830 2 -35.6830 3 -35.3205 4 -35.3205 5 -35.2875 6 -35.2875 7 -35.2875 8 -35.2875 9 -39.3464 10 -40.2772 11 -39.2397 12 -39.2397 13 -39.1704 14 -39.1704 15 -39.1704 16 -39.1704 17 -95.1280 18 -95.1280 19 -95.1280 20 -95.1280 21 -95.0240 22 -95.0239 23 -95.0240 24 -95.0239 25 -94.1328 26 -94.1328 27 -94.1937 28 -94.1937 29 -93.4001 30 -93.4001 31 -93.4001 32 -93.4001 33 -74.5897 34 -74.5897 35 -74.5897 36 -74.5897 37 -74.5644 38 -74.5644 39 -74.5644 40 -74.5644 41 -74.6488 42 -74.6488 43 -74.6488 44 -74.6488 45 -74.8023 46 -74.8023 47 -74.8023 48 -74.8023 49 -74.7745 50 -74.7745 51 -74.7745 52 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0.178E-13 -.966E-13 0.398E-12 0.275E-13 0.666E-15 0.142E-13 -.766E-11 0.315E-10 -.685E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41429 -0.00000 3.95355 0.002422 0.000000 -0.005255 5.73590 -0.00000 5.60453 -0.002422 -0.000000 0.005255 3.01354 -0.00000 9.09150 -0.000227 0.000000 -0.000755 16.13665 -0.00000 0.46658 0.000227 -0.000000 0.000755 23.11344 4.94656 8.05429 -0.000608 -0.001167 -0.006919 16.06937 4.94656 1.38088 0.000608 -0.001167 0.006919 6.05307 3.15469 1.44234 0.000608 0.001167 0.006919 13.09713 3.15469 8.11575 -0.000608 0.001167 -0.006919 9.57510 -0.00000 4.77904 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.56694 4.05062 4.80977 0.000000 0.000000 0.000000 14.58325 4.05062 4.74831 0.000000 0.000000 0.000000 19.82736 3.96895 2.28769 -0.001993 0.003810 0.009652 19.35545 3.96895 7.14749 0.001993 0.003810 -0.009652 9.33914 4.13229 7.20894 0.001993 -0.003810 -0.009652 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6.00237 -0.00000 1.77654 -0.008340 0.000000 -0.003000 12.24555 -0.00000 9.10638 0.005220 -0.000000 0.006420 6.90464 -0.00000 0.45170 -0.005220 0.000000 -0.006420 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1473852435 eV energy without entropy= -677.1473852435 energy(sigma->0) = -677.14738524 d Force = 0.3568578E-03[ 0.191E-03, 0.523E-03] d Energy = 0.4123238E-03-0.555E-04 d Force =-0.4595000E+00[-0.460E+00,-0.459E+00] d Ewald =-0.1041648E+01 0.582E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2666129E-02 (-0.1281179E+00) number of electron 560.0000025 magnetization augmentation part 35.1316342 magnetization free energy = -0.677144720062E+03 energy without entropy= -0.677144720062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2499018E-02 (-0.3062762E-02) number of electron 560.0000025 magnetization augmentation part 35.1240409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.9506 free energy = -0.677147219081E+03 energy without entropy= -0.677147219081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1867763E-03 (-0.6299855E-04) number of electron 560.0000025 magnetization augmentation part 35.1234943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 1.0089 1.8291 free energy = -0.677147032304E+03 energy without entropy= -0.677147032304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1976533E-04 (-0.5070313E-04) number of electron 560.0000025 magnetization augmentation part 35.1247883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.1499 0.9587 0.9587 free energy = -0.677147012539E+03 energy without entropy= -0.677147012539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.9302603E-06 (-0.8559471E-05) number of electron 560.0000025 magnetization augmentation part 35.1247883 magnetization free energy = -0.677147011609E+03 energy without entropy= -0.677147011609E+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 -35.6864 2 -35.6864 3 -35.3235 4 -35.3235 5 -35.2869 6 -35.2869 7 -35.2869 8 -35.2869 9 -39.3458 10 -40.2932 11 -39.2455 12 -39.2455 13 -39.1682 14 -39.1682 15 -39.1682 16 -39.1682 17 -95.1295 18 -95.1295 19 -95.1295 20 -95.1295 21 -95.0232 22 -95.0232 23 -95.0232 24 -95.0232 25 -94.1388 26 -94.1388 27 -94.1974 28 -94.1974 29 -93.3995 30 -93.3995 31 -93.3995 32 -93.3995 33 -74.5836 34 -74.5836 35 -74.5836 36 -74.5836 37 -74.5694 38 -74.5694 39 -74.5694 40 -74.5694 41 -74.6404 42 -74.6404 43 -74.6404 44 -74.6404 45 -74.8022 46 -74.8021 47 -74.8022 48 -74.8021 49 -74.7841 50 -74.7841 51 -74.7841 52 -74.7841 53 -74.6530 54 -74.6530 55 -74.6530 56 -74.6530 57 -74.7008 58 -74.7008 59 -74.7008 60 -74.7008 61 -74.3272 62 -74.3272 63 -74.3272 64 -74.3272 65 -75.6444 66 -75.6444 67 -75.1058 68 -75.1058 69 -75.3779 70 -75.3779 71 -75.3779 72 -75.3779 73 -74.9823 74 -74.9823 75 -74.9823 76 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----------------------------------------------------------------------------------- 13.41370 -0.00000 3.95305 0.003284 0.000000 -0.006401 5.73775 -0.00000 5.60629 -0.003284 -0.000000 0.006401 3.01426 -0.00000 9.09521 0.001901 0.000000 -0.002064 16.13719 -0.00000 0.46413 -0.001901 -0.000000 0.002064 23.11480 4.94623 8.05487 -0.001682 -0.001384 -0.005633 16.07026 4.94623 1.38218 0.001682 -0.001384 0.005633 6.05345 3.15544 1.44333 0.001682 0.001384 0.005633 13.09799 3.15544 8.11602 -0.001682 0.001384 -0.005633 9.57572 -0.00000 4.77967 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.56732 4.05084 4.81025 -0.000000 0.000000 0.000000 14.58413 4.05084 4.74910 -0.000000 0.000000 0.000000 19.82813 3.96914 2.28827 -0.004628 0.006163 0.008899 19.35693 3.96914 7.14878 0.004628 0.006163 -0.008899 9.34012 4.13253 7.20993 0.004628 -0.006163 -0.008899 9.81132 4.13253 2.34942 -0.004628 -0.006163 0.008899 21.50152 5.29613 4.87911 -0.046857 -0.000750 0.084611 17.68354 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0.044299 21.08904 4.24040 3.94019 0.009674 0.033437 0.016977 18.09602 4.24040 5.49687 -0.009674 0.033437 -0.016977 8.07921 3.86128 5.55801 -0.009674 -0.033437 -0.016977 11.07223 3.86128 4.00133 0.009674 -0.033437 0.016977 20.94755 5.03846 6.23341 0.000663 0.010731 -0.065354 18.23751 5.03846 3.20364 -0.000663 0.010731 0.065354 8.22070 3.06322 3.26479 -0.000663 -0.010731 0.065354 10.93075 3.06322 6.29456 0.000663 -0.010731 -0.065354 21.05325 6.64306 4.36789 -0.006037 -0.053693 0.001906 18.13181 6.64306 5.06916 0.006037 -0.053693 -0.001906 8.11500 1.45862 5.13031 0.006037 0.053693 -0.001906 11.03645 1.45862 4.42904 -0.006037 0.053693 0.001906 20.60086 1.34405 9.43440 -0.054009 -0.050601 -0.005772 18.58420 1.34405 0.00265 0.054009 -0.050601 0.005772 8.56740 6.75762 0.06380 0.054009 0.050601 0.005772 10.58405 6.75762 9.49555 -0.054009 0.050601 -0.005772 21.55360 3.08863 1.44667 -0.029281 0.003768 0.007842 17.63146 3.08863 7.99038 0.029281 0.003768 -0.007842 7.61466 5.01304 8.05153 0.029281 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-0.002678 0.014617 18.53551 1.64255 3.18430 0.017910 -0.002678 -0.014617 8.51871 6.45912 3.24545 0.017910 0.002678 -0.014617 10.63274 6.45912 6.31390 -0.017910 0.002678 0.014617 19.10322 1.39954 6.44368 0.023169 0.027936 -0.006961 20.08184 1.39954 2.99338 -0.023169 0.027936 0.006961 10.06503 6.70214 3.05452 -0.023169 -0.027936 0.006961 9.08642 6.70214 6.50482 0.023169 -0.027936 -0.006961 3.83631 2.02557 3.16568 -0.011048 0.021091 0.000322 15.31513 2.02557 6.39366 0.011048 0.021091 -0.000322 25.33194 6.07610 6.33252 0.011048 -0.021091 -0.000322 13.85312 6.07610 3.10454 -0.011048 -0.021091 0.000322 22.89229 3.19432 2.64785 0.013175 -0.021061 0.005457 16.29277 3.19432 6.78920 -0.013175 -0.021061 -0.005457 6.27596 4.90735 6.85035 -0.013175 0.021061 -0.005457 12.87549 4.90735 2.70900 0.013175 0.021061 0.005457 13.14833 -0.00000 7.78010 0.012246 -0.000000 0.009063 6.00312 -0.00000 1.77925 -0.012246 0.000000 -0.009063 12.24679 -0.00000 9.10575 0.009288 -0.000000 0.028221 6.90466 -0.00000 0.45360 -0.009288 0.000000 -0.028221 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1470116087 eV energy without entropy= -677.1470116087 energy(sigma->0) = -677.14701161 d Force =-0.4047491E-03[-0.119E-02, 0.382E-03] d Energy =-0.3736348E-03-0.311E-04 d Force =-0.9193149E+00[-0.920E+00,-0.919E+00] d Ewald =-0.2083285E+01 0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8025091E-03 (-0.7061537E-01) number of electron 560.0000027 magnetization augmentation part 35.1201966 magnetization free energy = -0.677146210030E+03 energy without entropy= -0.677146210030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1350858E-02 (-0.1686388E-02) number of electron 560.0000027 magnetization augmentation part 35.1260299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 0.9327 free energy = -0.677147560888E+03 energy without entropy= -0.677147560888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1103954E-03 (-0.3598816E-04) number of electron 560.0000027 magnetization augmentation part 35.1263621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 1.0213 1.7784 free energy = -0.677147450492E+03 energy without entropy= -0.677147450492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1406235E-04 (-0.2865479E-04) number of electron 560.0000027 magnetization augmentation part 35.1253536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.1144 0.9475 0.9475 free energy = -0.677147436430E+03 energy without entropy= -0.677147436430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2598405E-05 (-0.4659221E-05) number of electron 560.0000027 magnetization augmentation part 35.1253536 magnetization free energy = -0.677147439029E+03 energy without entropy= -0.677147439029E+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 -35.6850 2 -35.6850 3 -35.3221 4 -35.3221 5 -35.2871 6 -35.2871 7 -35.2871 8 -35.2871 9 -39.3454 10 -40.2828 11 -39.2419 12 -39.2419 13 -39.1688 14 -39.1688 15 -39.1688 16 -39.1688 17 -95.1281 18 -95.1281 19 -95.1281 20 -95.1281 21 -95.0246 22 -95.0246 23 -95.0246 24 -95.0246 25 -94.1352 26 -94.1352 27 -94.1962 28 -94.1962 29 -93.3999 30 -93.3998 31 -93.3999 32 -93.3998 33 -74.5888 34 -74.5888 35 -74.5888 36 -74.5888 37 -74.5658 38 -74.5659 39 -74.5658 40 -74.5659 41 -74.6464 42 -74.6464 43 -74.6464 44 -74.6464 45 -74.8019 46 -74.8019 47 -74.8019 48 -74.8019 49 -74.7765 50 -74.7765 51 -74.7765 52 -74.7765 53 -74.6526 54 -74.6526 55 -74.6526 56 -74.6526 57 -74.6939 58 -74.6939 59 -74.6939 60 -74.6939 61 -74.3296 62 -74.3296 63 -74.3296 64 -74.3296 65 -75.6406 66 -75.6406 67 -75.1064 68 -75.1064 69 -75.3762 70 -75.3763 71 -75.3762 72 -75.3763 73 -74.9843 74 -74.9843 75 -74.9843 76 -74.9843 77 -75.0578 78 -75.0578 79 -75.0578 80 -75.0578 81 -75.2374 82 -75.2374 83 -75.2374 84 -75.2374 85 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23.11379 4.94648 8.05444 -0.001017 -0.001280 -0.006753 16.06960 4.94648 1.38121 0.001017 -0.001280 0.006753 6.05316 3.15488 1.44259 0.001017 0.001280 0.006753 13.09735 3.15488 8.11582 -0.001017 0.001280 -0.006753 9.57526 -0.00000 4.77921 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.56704 4.05068 4.80989 -0.000000 -0.000000 0.000000 14.58348 4.05068 4.74852 -0.000000 -0.000000 0.000000 19.82756 3.96900 2.28784 -0.002729 0.005242 0.009309 19.35583 3.96900 7.14782 0.002729 0.005242 -0.009309 9.33940 4.13236 7.20920 0.002729 -0.005242 -0.009309 9.81112 4.13236 2.34921 -0.002729 -0.005242 0.009309 21.50084 5.29658 4.87920 -0.006819 -0.007021 0.048138 17.68255 5.29658 4.55646 0.006819 -0.007021 -0.048138 7.66611 2.80478 4.61784 0.006819 0.007021 -0.048138 11.48440 2.80478 4.94057 -0.006819 0.007021 0.048138 17.18673 2.71902 9.36960 -0.019726 0.040495 0.009580 21.99665 2.71902 0.06606 0.019726 0.040495 -0.009580 11.98022 5.38234 0.12744 0.019726 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3.20313 0.007669 0.006345 0.033257 8.22027 3.06253 3.26451 0.007669 -0.006345 0.033257 10.93025 3.06253 6.29390 -0.007669 -0.006345 -0.033257 21.05270 6.64291 4.36744 -0.010926 -0.037505 0.002145 18.13068 6.64291 5.06822 0.010926 -0.037505 -0.002145 8.11425 1.45845 5.12960 0.010926 0.037505 -0.002145 11.03627 1.45845 4.42881 -0.010926 0.037505 0.002145 20.59977 1.34300 9.43266 -0.032367 -0.016399 -0.002022 18.58362 1.34300 0.00300 0.032367 -0.016399 0.002022 8.56719 6.75836 0.06438 0.032367 0.016399 0.002022 10.58333 6.75836 9.49403 -0.032367 0.016399 -0.002022 21.55246 3.08736 1.44595 -0.018260 0.002619 -0.001998 17.63093 3.08736 7.98970 0.018260 0.002619 0.001998 7.61449 5.01400 8.05108 0.018260 -0.002619 0.001998 11.53602 5.01400 1.50733 -0.018260 -0.002619 -0.001998 22.98991 5.36728 4.97448 0.041828 -0.008973 -0.018901 16.19348 5.36728 4.46118 -0.041828 -0.008973 0.018901 6.17705 2.73408 4.52255 -0.041828 0.008973 0.018901 12.97347 2.73408 5.03586 0.041828 0.008973 -0.018901 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10.06394 6.70072 3.05190 -0.011145 -0.012917 0.006672 9.08658 6.70072 6.50651 0.011145 -0.012917 -0.006672 3.83685 2.02638 3.16498 -0.010468 0.012647 -0.000415 15.31367 2.02638 6.39343 0.010468 0.012647 0.000415 25.33010 6.07498 6.33206 0.010468 -0.012647 0.000415 13.85329 6.07498 3.10360 -0.010468 -0.012647 -0.000415 22.89166 3.19388 2.64595 0.003114 -0.017116 0.001740 16.29173 3.19388 6.78971 -0.003114 -0.017116 -0.001740 6.27530 4.90748 6.85108 -0.003114 0.017116 -0.001740 12.87522 4.90748 2.70733 0.003114 0.017116 0.001740 13.14796 -0.00000 7.78117 0.008662 -0.000000 0.004857 6.00256 -0.00000 1.77724 -0.008662 0.000000 -0.004857 12.24587 -0.00000 9.10622 0.006189 -0.000000 0.012095 6.90465 -0.00000 0.45219 -0.006189 0.000000 -0.012095 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1474390285 eV energy without entropy= -677.1474390285 energy(sigma->0) = -677.14743903 d Force = 0.4540612E-03[ 0.237E-04, 0.884E-03] d Energy = 0.4274199E-03 0.266E-04 d Force = 0.6828061E+00[ 0.683E+00, 0.683E+00] d Ewald = 0.1546978E+01-0.864E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2779306E-03 (-0.2069846E-01) number of electron 560.0000026 magnetization augmentation part 35.1282863 magnetization free energy = -0.677147714361E+03 energy without entropy= -0.677147714361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.3965614E-03 (-0.4817763E-03) number of electron 560.0000026 magnetization augmentation part 35.1248315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 0.8767 free energy = -0.677148110922E+03 energy without entropy= -0.677148110922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2571692E-04 (-0.8210688E-05) number of electron 560.0000026 magnetization augmentation part 35.1244532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 1.1322 1.5746 free energy = -0.677148085205E+03 energy without entropy= -0.677148085205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4298017E-05 (-0.7122184E-05) number of electron 560.0000026 magnetization augmentation part 35.1244532 magnetization free energy = -0.677148080907E+03 energy without entropy= -0.677148080907E+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 -35.3223 4 -35.3223 5 -35.2878 6 -35.2878 7 -35.2878 8 -35.2878 9 -39.3459 10 -40.2838 11 -39.2423 12 -39.2423 13 -39.1708 14 -39.1708 15 -39.1708 16 -39.1708 17 -95.1287 18 -95.1287 19 -95.1287 20 -95.1287 21 -95.0239 22 -95.0239 23 -95.0239 24 -95.0239 25 -94.1365 26 -94.1365 27 -94.1967 28 -94.1967 29 -93.4001 30 -93.4001 31 -93.4001 32 -93.4001 33 -74.5894 34 -74.5894 35 -74.5894 36 -74.5894 37 -74.5657 38 -74.5657 39 -74.5657 40 -74.5657 41 -74.6482 42 -74.6482 43 -74.6482 44 -74.6482 45 -74.8017 46 -74.8017 47 -74.8017 48 -74.8017 49 -74.7770 50 -74.7770 51 -74.7770 52 -74.7770 53 -74.6521 54 -74.6521 55 -74.6521 56 -74.6521 57 -74.6959 58 -74.6959 59 -74.6959 60 -74.6959 61 -74.3290 62 -74.3290 63 -74.3290 64 -74.3290 65 -75.6424 66 -75.6424 67 -75.1061 68 -75.1061 69 -75.3770 70 -75.3770 71 -75.3770 72 -75.3770 73 -74.9843 74 -74.9843 75 -74.9843 76 -74.9843 77 -75.0580 78 -75.0580 79 -75.0580 80 -75.0580 81 -75.2381 82 -75.2381 83 -75.2381 84 -75.2381 85 -75.1934 86 -75.1934 87 -39.1108 88 -39.1108 89 -38.8895 90 -38.8895 91 -38.1293 92 -38.1293 93 -39.1800 94 -39.1800 95 -38.4185 96 -38.4185 97 -38.4185 98 -38.4185 99 -39.0316 100 -39.0316 101 -39.0316 102 -39.0316 103 -38.3404 104 -38.3402 105 -38.3404 106 -38.3402 107 -38.6695 108 -38.6695 109 -38.6695 110 -38.6695 111 -38.8508 112 -38.8509 113 -38.8508 114 -38.8509 115 -38.4271 116 -38.4271 117 -38.4271 118 -38.4271 119 -38.7689 120 -38.7689 121 -38.7689 122 -38.7689 123 -38.4402 124 -38.4402 125 -38.4402 126 -38.4402 127 -38.7222 128 -38.7222 129 -38.8173 130 -38.8173 E-fermi : -0.2977 XC(G=0): -8.3924 alpha+bet : -7.5019 Fermi energy: -0.2977233368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4015 2.00000 2 -28.4014 2.00000 3 -28.0559 2.00000 4 -28.0557 2.00000 5 -28.0112 2.00000 6 -28.0111 2.00000 7 -28.0057 2.00000 8 -28.0057 2.00000 9 -23.5043 2.00000 10 -23.4969 2.00000 11 -23.4445 2.00000 12 -23.4425 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-0.007092 11.98074 5.38197 0.12789 0.026471 -0.029383 -0.007092 7.17102 5.38197 9.43107 -0.026471 -0.029383 0.007092 4.18396 -0.00000 2.67313 -0.009739 -0.000000 0.010823 14.96781 -0.00000 6.88583 0.009739 0.000000 -0.010823 2.19956 -0.00000 6.01240 0.012289 -0.000000 0.022276 16.95221 -0.00000 3.54655 -0.012289 0.000000 -0.022276 23.56967 6.32374 1.15172 -0.006236 0.000099 -0.012448 15.61604 6.32374 8.28496 0.006236 0.000099 0.012448 5.59907 1.77781 8.34610 0.006236 -0.000099 0.012448 13.55270 1.77781 1.21286 -0.006236 -0.000099 -0.012448 20.58557 3.70707 8.77589 0.000410 -0.024168 0.023058 18.60014 3.70707 0.66078 -0.000410 -0.024168 -0.023058 8.58317 4.39448 0.72192 -0.000410 0.024168 -0.023058 10.56860 4.39448 8.83703 0.000410 0.024168 0.023058 21.08974 4.24092 3.94034 0.007906 0.026312 0.015349 18.09597 4.24092 5.49634 -0.007906 0.026312 -0.015349 8.07900 3.86063 5.55748 -0.007906 -0.026312 -0.015349 11.07277 3.86063 4.00148 0.007906 -0.026312 0.015349 20.94787 5.03869 6.23289 -0.008532 0.005540 -0.027146 18.23784 5.03869 3.20379 0.008532 0.005540 0.027146 8.22087 3.06286 3.26493 0.008532 -0.005540 0.027146 10.93090 3.06286 6.29403 -0.008532 -0.005540 -0.027146 21.05368 6.64273 4.36785 -0.007247 -0.039372 0.004170 18.13204 6.64273 5.06883 0.007247 -0.039372 -0.004170 8.11506 1.45881 5.12997 0.007247 0.039372 -0.004170 11.03670 1.45881 4.42899 -0.007247 0.039372 0.004170 20.60092 1.34346 9.43365 -0.031145 -0.018665 -0.002750 18.58479 1.34346 0.00303 0.031145 -0.018665 0.002750 8.56782 6.75809 0.06417 0.031145 0.018665 0.002750 10.58395 6.75809 9.49479 -0.031145 0.018665 -0.002750 21.55368 3.08807 1.44654 -0.020436 0.002279 0.002467 17.63203 3.08807 7.99013 0.020436 0.002279 -0.002467 7.61506 5.01347 8.05127 0.020436 -0.002279 -0.002467 11.53671 5.01347 1.50768 -0.020436 -0.002279 0.002467 22.99097 5.36692 4.97471 0.043126 -0.006907 -0.016793 16.19474 5.36692 4.46196 -0.043126 -0.006907 0.016793 6.17777 2.73463 4.52310 -0.043126 0.006907 0.016793 12.97400 2.73463 5.03585 0.043126 0.006907 -0.016793 3.43441 2.68305 0.11984 0.047605 0.012861 -0.005897 15.71736 2.68305 9.43912 -0.047605 0.012861 0.005897 25.73433 5.41850 9.37798 -0.047605 -0.012861 0.005897 13.45138 5.41850 0.05870 0.047605 -0.012861 -0.005897 1.09030 -0.00000 3.13339 0.005718 -0.000000 0.001927 18.06146 -0.00000 6.42557 -0.005718 0.000000 -0.001927 9.98255 -0.00000 6.79172 -0.024168 0.000000 -0.008676 9.16922 -0.00000 2.76724 0.024168 -0.000000 0.008676 3.74193 2.77525 6.25057 -0.001892 0.019278 -0.007630 15.40984 2.77525 3.30838 0.001892 0.019278 0.007630 25.42681 5.32629 3.24724 0.001892 -0.019278 0.007630 13.75890 5.32629 6.18943 -0.001892 -0.019278 -0.007630 20.53132 5.83466 1.61971 0.011524 -0.003687 0.002469 18.65440 5.83466 7.81696 -0.011524 -0.003687 -0.002469 8.63742 2.26689 7.87810 -0.011524 0.003687 -0.002469 10.51434 2.26689 1.68085 0.011524 0.003687 0.002469 19.80130 2.10491 6.40749 -0.000214 -0.012957 0.003855 19.38442 2.10491 3.02918 0.000214 -0.012957 -0.003855 9.36744 5.99664 3.09032 0.000214 0.012957 -0.003855 9.78432 5.99664 6.46863 -0.000214 0.012957 0.003855 3.69294 2.99859 3.27079 -0.004194 0.006642 -0.008134 15.45883 2.99859 6.28816 0.004194 0.006642 0.008134 25.47580 5.10296 6.22702 0.004194 -0.006642 0.008134 13.70991 5.10296 3.20965 -0.004194 -0.006642 -0.008134 12.21997 -0.00000 8.12467 -0.012427 0.000000 -0.021470 6.93180 -0.00000 1.43429 0.012427 -0.000000 0.021470 1.95071 -0.00000 2.64808 -0.002002 -0.000000 0.023271 17.20105 -0.00000 6.91088 0.002002 0.000000 -0.023271 1.39094 -0.00000 4.08381 0.011820 -0.000000 0.019988 17.76083 -0.00000 5.47515 -0.011820 0.000000 -0.019988 10.88783 -0.00000 7.22326 0.021455 -0.000000 0.018338 8.26393 -0.00000 2.33569 -0.021455 0.000000 -0.018338 9.37189 -0.00000 7.54929 0.013888 0.000000 -0.010962 9.77987 -0.00000 2.00966 -0.013888 -0.000000 0.010962 4.36356 2.45218 6.97424 0.002020 -0.014909 0.007148 14.78821 2.45218 2.58472 -0.002020 -0.014909 -0.007148 24.80518 5.64936 2.52358 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1.40014 2.99229 -0.012576 0.016190 0.006372 10.06482 6.70141 3.05343 -0.012576 -0.016190 0.006372 9.08695 6.70141 6.50553 0.012576 -0.016190 -0.006372 3.83665 2.02603 3.16534 -0.009639 0.015193 0.000157 15.31512 2.02603 6.39361 0.009639 0.015193 -0.000157 25.33209 6.07551 6.33247 0.009639 -0.015193 -0.000157 13.85362 6.07551 3.10420 -0.009639 -0.015193 0.000157 22.89282 3.19400 2.64720 0.007239 -0.017711 0.003366 16.29289 3.19400 6.78948 -0.007239 -0.017711 -0.003366 6.27592 4.90754 6.85062 -0.007239 0.017711 -0.003366 12.87585 4.90754 2.70834 0.007239 0.017711 0.003366 13.14874 -0.00000 7.78063 0.007387 -0.000000 0.006565 6.00302 -0.00000 1.77833 -0.007387 0.000000 -0.006565 12.24692 -0.00000 9.10602 0.006244 -0.000000 0.011192 6.90485 -0.00000 0.45294 -0.006244 0.000000 -0.011192 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1480809072 eV energy without entropy= -677.1480809072 energy(sigma->0) = -677.14808091 d Force = 0.5572487E-03[ 0.478E-03, 0.637E-03] d Energy = 0.6418787E-03-0.846E-04 d Force =-0.6112039E+00[-0.611E+00,-0.612E+00] d Ewald =-0.1115860E+01 0.505E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000642 1 .order -0.000594 -0.000676 -0.000512 (g-gl).g = 0.508E-02 g.g = 0.457E-02 gl.gl = 0.393E-02 g(Force) = 0.436E-02 g(Stress)= 0.207E-03 ortho =-0.211E-04 gamma = 1.29308 trial = 0.14897 opt step = 0.59588 (harmonic = 0.61135) maximal distance =0.01033658 next E = -677.148827 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1963858E-02 (-0.1864204E+00) number of electron 560.0000026 magnetization augmentation part 35.1333767 magnetization free energy = -0.677146121347E+03 energy without entropy= -0.677146121347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.3618272E-02 (-0.4382976E-02) number of electron 560.0000026 magnetization augmentation part 35.1231057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 0.8875 free energy = -0.677149739619E+03 energy without entropy= -0.677149739619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2114817E-03 (-0.7307578E-04) number of electron 560.0000026 magnetization augmentation part 35.1221718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 1.1105 1.6297 free energy = -0.677149528138E+03 energy without entropy= -0.677149528138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1545402E-04 (-0.6460740E-04) number of electron 560.0000026 magnetization augmentation part 35.1237792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 1.9578 0.9963 0.9963 free energy = -0.677149512684E+03 energy without entropy= -0.677149512684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3363268E-05 (-0.9981682E-05) number of electron 560.0000026 magnetization augmentation part 35.1237792 magnetization free energy = -0.677149516047E+03 energy without entropy= -0.677149516047E+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 -35.3237 4 -35.3237 5 -35.2894 6 -35.2894 7 -35.2894 8 -35.2894 9 -39.3462 10 -40.2880 11 -39.2439 12 -39.2439 13 -39.1756 14 -39.1756 15 -39.1756 16 -39.1756 17 -95.1306 18 -95.1306 19 -95.1306 20 -95.1306 21 -95.0235 22 -95.0235 23 -95.0235 24 -95.0235 25 -94.1422 26 -94.1422 27 -94.2005 28 -94.2005 29 -93.4010 30 -93.4010 31 -93.4010 32 -93.4010 33 -74.5949 34 -74.5949 35 -74.5949 36 -74.5949 37 -74.5694 38 -74.5694 39 -74.5694 40 -74.5694 41 -74.6533 42 -74.6533 43 -74.6533 44 -74.6533 45 -74.7989 46 -74.7989 47 -74.7989 48 -74.7989 49 -74.7731 50 -74.7731 51 -74.7731 52 -74.7731 53 -74.6534 54 -74.6534 55 -74.6534 56 -74.6534 57 -74.6984 58 -74.6985 59 -74.6984 60 -74.6985 61 -74.3261 62 -74.3261 63 -74.3261 64 -74.3261 65 -75.6419 66 -75.6419 67 -75.1051 68 -75.1051 69 -75.3779 70 -75.3779 71 -75.3779 72 -75.3779 73 -74.9832 74 -74.9833 75 -74.9832 76 -74.9833 77 -75.0561 78 -75.0561 79 -75.0561 80 -75.0561 81 -75.2406 82 -75.2406 83 -75.2406 84 -75.2406 85 -75.1953 86 -75.1953 87 -39.1079 88 -39.1079 89 -38.8839 90 -38.8839 91 -38.1277 92 -38.1277 93 -39.1795 94 -39.1795 95 -38.4178 96 -38.4178 97 -38.4178 98 -38.4178 99 -39.0343 100 -39.0343 101 -39.0343 102 -39.0343 103 -38.3369 104 -38.3368 105 -38.3369 106 -38.3368 107 -38.6644 108 -38.6643 109 -38.6644 110 -38.6643 111 -38.8465 112 -38.8466 113 -38.8465 114 -38.8466 115 -38.4215 116 -38.4215 117 -38.4215 118 -38.4215 119 -38.7690 120 -38.7690 121 -38.7690 122 -38.7690 123 -38.4398 124 -38.4399 125 -38.4398 126 -38.4399 127 -38.7220 128 -38.7220 129 -38.8197 130 -38.8197 E-fermi : -0.2998 XC(G=0): -8.3912 alpha+bet : -7.4999 Fermi energy: -0.2998013839 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4049 2.00000 2 -28.4048 2.00000 3 -28.0572 2.00000 4 -28.0571 2.00000 5 -28.0128 2.00000 6 -28.0127 2.00000 7 -28.0074 2.00000 8 -28.0074 2.00000 9 -23.5075 2.00000 10 -23.5001 2.00000 11 -23.4477 2.00000 12 -23.4457 2.00000 13 -23.4192 2.00000 14 -23.4094 2.00000 15 -23.3688 2.00000 16 -23.3613 2.00000 17 -20.3553 2.00000 18 -20.3397 2.00000 19 -20.0867 2.00000 20 -20.0700 2.00000 21 -20.0545 2.00000 22 -20.0528 2.00000 23 -19.9736 2.00000 24 -19.9708 2.00000 25 -19.8822 2.00000 26 -19.8778 2.00000 27 -19.8371 2.00000 28 -19.8322 2.00000 29 -19.7701 2.00000 30 -19.7587 2.00000 31 -19.7460 2.00000 32 -19.7303 2.00000 33 -19.7090 2.00000 34 -19.6841 2.00000 35 -19.6231 2.00000 36 -19.6121 2.00000 37 -19.5145 2.00000 38 -19.5020 2.00000 39 -19.3624 2.00000 40 -19.3390 2.00000 41 -19.3347 2.00000 42 -19.3035 2.00000 43 -19.2967 2.00000 44 -19.2897 2.00000 45 -19.2821 2.00000 46 -19.2747 2.00000 47 -19.2730 2.00000 48 -19.2492 2.00000 49 -19.2385 2.00000 50 -19.2138 2.00000 51 -19.1982 2.00000 52 -19.1943 2.00000 53 -19.1916 2.00000 54 -19.1545 2.00000 55 -19.1529 2.00000 56 -19.1518 2.00000 57 -19.1444 2.00000 58 -19.1278 2.00000 59 -19.1012 2.00000 60 -19.0825 2.00000 61 -19.0505 2.00000 62 -19.0331 2.00000 63 -13.7959 2.00000 64 -13.7904 2.00000 65 -13.7764 2.00000 66 -13.7744 2.00000 67 -13.1307 2.00000 68 -13.1281 2.00000 69 -12.9943 2.00000 70 -12.9920 2.00000 71 -11.9326 2.00000 72 -11.9319 2.00000 73 -11.8896 2.00000 74 -11.8879 2.00000 75 -11.8720 2.00000 76 -11.8715 2.00000 77 -11.6130 2.00000 78 -11.6101 2.00000 79 -11.5809 2.00000 80 -11.5757 2.00000 81 -11.5584 2.00000 82 -11.5539 2.00000 83 -11.5507 2.00000 84 -11.5445 2.00000 85 -11.5429 2.00000 86 -11.5365 2.00000 87 -11.5152 2.00000 88 -11.5132 2.00000 89 -11.4940 2.00000 90 -11.4933 2.00000 91 -11.4886 2.00000 92 -11.4818 2.00000 93 -11.4702 2.00000 94 -11.4661 2.00000 95 -9.6836 2.00000 96 -9.4898 2.00000 97 -9.4566 2.00000 98 -9.4157 2.00000 99 -9.2767 2.00000 100 -9.1494 2.00000 101 -9.0559 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-0.009201 -0.013986 11.53878 5.01189 1.50874 -0.025767 -0.009201 0.013986 22.99418 5.36586 4.97542 0.044021 -0.006987 -0.015514 16.19850 5.36586 4.46433 -0.044021 -0.006987 0.015514 6.17992 2.73626 4.52475 -0.044021 0.006987 0.015514 12.97560 2.73626 5.03584 0.044021 0.006987 -0.015514 3.43457 2.68445 0.12059 0.040156 0.013225 -0.007058 15.72095 2.68445 9.44001 -0.040156 0.013225 0.007058 25.73953 5.41767 9.37958 -0.040156 -0.013225 0.007058 13.45315 5.41767 0.06016 0.040156 -0.013225 -0.007058 1.09228 -0.00000 3.14131 0.030874 0.000000 -0.000463 18.06325 -0.00000 6.41929 -0.030874 -0.000000 0.000463 9.98503 -0.00000 6.79199 -0.015351 0.000000 -0.009128 9.17050 -0.00000 2.76861 0.015351 -0.000000 0.009128 3.74433 2.77495 6.25144 0.000743 0.023076 -0.007641 15.41119 2.77495 3.30915 -0.000743 0.023076 0.007641 25.42977 5.32717 3.24872 -0.000743 -0.023076 0.007641 13.76291 5.32717 6.19102 0.000743 -0.023076 -0.007641 20.53431 5.83669 1.62060 0.026007 -0.003351 0.011211 18.65837 5.83669 7.81914 -0.026007 -0.003351 -0.011211 8.63979 2.26543 7.87957 -0.026007 0.003351 -0.011211 10.51573 2.26543 1.68102 0.026007 0.003351 0.011211 19.80508 2.10306 6.41137 0.001863 -0.022301 0.004531 19.38760 2.10306 3.02837 -0.001863 -0.022301 -0.004531 9.36902 5.99906 3.08879 -0.001863 0.022301 -0.004531 9.78650 5.99906 6.47180 0.001863 0.022301 0.004531 3.69371 2.99790 3.27250 -0.019236 0.001459 -0.017699 15.46181 2.99790 6.28810 0.019236 0.001459 0.017699 25.48039 5.10422 6.22767 0.019236 -0.001459 0.017699 13.71229 5.10422 3.21207 -0.019236 -0.001459 -0.017699 12.22255 -0.00000 8.12405 -0.008836 0.000000 -0.022269 6.93298 -0.00000 1.43655 0.008836 -0.000000 0.022269 1.95195 -0.00000 2.65376 -0.021864 -0.000000 0.034214 17.20357 -0.00000 6.90683 0.021864 0.000000 -0.034214 1.39516 -0.00000 4.09126 0.006810 -0.000000 0.014036 17.76036 -0.00000 5.46933 -0.006810 0.000000 -0.014036 10.89090 -0.00000 7.22267 0.016025 -0.000000 0.017477 8.26463 -0.00000 2.33793 -0.016025 0.000000 -0.017477 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-0.000832 0.014592 18.53882 1.64042 3.18108 0.019578 -0.000832 -0.014592 8.52024 6.46171 3.24151 0.019578 0.000832 -0.014592 10.63528 6.46171 6.31909 -0.019578 0.000832 0.014592 19.10663 1.39864 6.44215 0.017451 0.025621 -0.005114 20.08605 1.39864 2.99759 -0.017451 0.025621 0.005114 10.06747 6.70348 3.05802 -0.017451 -0.025621 0.005114 9.08805 6.70348 6.50258 0.017451 -0.025621 -0.005114 3.83604 2.02501 3.16644 -0.007291 0.023232 0.002242 15.31948 2.02501 6.39416 0.007291 0.023232 -0.002242 25.33806 6.07711 6.33373 0.007291 -0.023232 -0.002242 13.85462 6.07711 3.10601 -0.007291 -0.023232 0.002242 22.89631 3.19438 2.65095 0.019260 -0.019471 0.008259 16.29637 3.19438 6.78879 -0.019260 -0.019471 -0.008259 6.27780 4.90774 6.84922 -0.019260 0.019471 -0.008259 12.87773 4.90774 2.71138 0.019260 0.019471 0.008259 13.15111 -0.00000 7.77900 0.002585 -0.000000 0.011567 6.00441 -0.00000 1.78160 -0.002585 0.000000 -0.011567 12.25008 -0.00000 9.10543 0.006255 -0.000000 0.008520 6.90544 -0.00000 0.45517 -0.006255 0.000000 -0.008520 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1495160468 eV energy without entropy= -677.1495160468 energy(sigma->0) = -677.14951605 d Force = 0.1230417E-02[ 0.103E-02, 0.143E-02] d Energy = 0.1435140E-02-0.205E-03 d Force =-0.1828884E+01[-0.183E+01,-0.183E+01] d Ewald =-0.3342321E+01 0.151E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1292706E-01 (-0.7446553E+00) number of electron 560.0000031 magnetization augmentation part 35.1408905 magnetization free energy = -0.677136585627E+03 energy without entropy= -0.677136585627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.1446154E-01 (-0.1737214E-01) number of electron 560.0000031 magnetization augmentation part 35.1207043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 0.8876 free energy = -0.677151047169E+03 energy without entropy= -0.677151047169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8277784E-03 (-0.2869829E-03) number of electron 560.0000031 magnetization augmentation part 35.1183324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 1.1131 1.6319 free energy = -0.677150219390E+03 energy without entropy= -0.677150219390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6641778E-04 (-0.2470666E-03) number of electron 560.0000031 magnetization augmentation part 35.1213045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 1.9600 1.0010 1.0010 free energy = -0.677150152973E+03 energy without entropy= -0.677150152973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2110386E-04 (-0.3872633E-04) number of electron 560.0000031 magnetization augmentation part 35.1217735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 2.3654 1.0986 1.0986 0.8443 free energy = -0.677150174076E+03 energy without entropy= -0.677150174076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9920164E-05 (-0.8086445E-05) number of electron 560.0000031 magnetization augmentation part 35.1217735 magnetization free energy = -0.677150183997E+03 energy without entropy= -0.677150183997E+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 -35.3266 4 -35.3266 5 -35.2926 6 -35.2926 7 -35.2926 8 -35.2926 9 -39.3464 10 -40.2967 11 -39.2474 12 -39.2474 13 -39.1847 14 -39.1847 15 -39.1847 16 -39.1847 17 -95.1347 18 -95.1347 19 -95.1347 20 -95.1347 21 -95.0227 22 -95.0227 23 -95.0227 24 -95.0227 25 -94.1537 26 -94.1537 27 -94.2096 28 -94.2096 29 -93.4029 30 -93.4029 31 -93.4029 32 -93.4029 33 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-38.4091 116 -38.4092 117 -38.4091 118 -38.4092 119 -38.7697 120 -38.7697 121 -38.7697 122 -38.7697 123 -38.4393 124 -38.4393 125 -38.4393 126 -38.4393 127 -38.7220 128 -38.7220 129 -38.8244 130 -38.8244 E-fermi : -0.3042 XC(G=0): -8.3887 alpha+bet : -7.4960 Fermi energy: -0.3041780303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4124 2.00000 2 -28.4124 2.00000 3 -28.0599 2.00000 4 -28.0598 2.00000 5 -28.0161 2.00000 6 -28.0160 2.00000 7 -28.0107 2.00000 8 -28.0107 2.00000 9 -23.5139 2.00000 10 -23.5067 2.00000 11 -23.4540 2.00000 12 -23.4521 2.00000 13 -23.4224 2.00000 14 -23.4128 2.00000 15 -23.3719 2.00000 16 -23.3647 2.00000 17 -20.3476 2.00000 18 -20.3318 2.00000 19 -20.0860 2.00000 20 -20.0693 2.00000 21 -20.0559 2.00000 22 -20.0542 2.00000 23 -19.9750 2.00000 24 -19.9722 2.00000 25 -19.8831 2.00000 26 -19.8787 2.00000 27 -19.8378 2.00000 28 -19.8333 2.00000 29 -19.7667 2.00000 30 -19.7552 2.00000 31 -19.7401 2.00000 32 -19.7217 2.00000 33 -19.7005 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2.00000 234 -1.9130 2.00000 235 -1.8705 2.00000 236 -1.8453 2.00000 237 -1.8228 2.00000 238 -1.8180 2.00000 239 -1.6563 2.00000 240 -1.5932 2.00000 241 -1.5905 2.00000 242 -1.5865 2.00000 243 -1.5408 2.00000 244 -1.5315 2.00000 245 -1.4990 2.00000 246 -1.4912 2.00000 247 -1.3898 2.00000 248 -1.3632 2.00000 249 -1.3484 2.00000 250 -1.3341 2.00000 251 -1.3223 2.00000 252 -1.2778 2.00000 253 -1.2695 2.00000 254 -1.2548 2.00000 255 -1.2477 2.00000 256 -1.2117 2.00000 257 -1.1835 2.00000 258 -1.1664 2.00000 259 -1.1655 2.00000 260 -1.1387 2.00000 261 -1.1106 2.00000 262 -1.0916 2.00000 263 -1.0893 2.00000 264 -1.0844 2.00000 265 -1.0624 2.00000 266 -1.0325 2.00000 267 -1.0240 2.00000 268 -0.9911 2.00000 269 -0.9907 2.00000 270 -0.9770 2.00000 271 -0.9763 2.00000 272 -0.9576 2.00000 273 -0.9472 2.00000 274 -0.9138 2.00000 275 -0.8786 2.00000 276 -0.8558 2.00000 277 -0.8451 2.00000 278 -0.8066 2.00000 279 -0.6594 2.00000 280 -0.6460 2.00000 281 4.1975 0.00000 282 5.2979 0.00000 283 5.4162 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-0.023138 0.018127 16.30333 3.19514 6.78741 -0.043543 -0.023138 -0.018127 6.28155 4.90813 6.84641 -0.043543 0.023138 -0.018127 12.88149 4.90813 2.71746 0.043543 0.023138 0.018127 13.15585 -0.00000 7.77574 -0.007654 -0.000000 0.022032 6.00719 -0.00000 1.78814 0.007654 0.000000 -0.022032 12.25641 -0.00000 9.10423 0.006347 -0.000000 0.003047 6.90663 -0.00000 0.45964 -0.006347 0.000000 -0.003047 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1501839966 eV energy without entropy= -677.1501839966 energy(sigma->0) = -677.15018400 d Force = 0.5290734E-03[-0.997E-03, 0.205E-02] d Energy = 0.6679497E-03-0.139E-03 d Force =-0.3636454E+01[-0.362E+01,-0.365E+01] d Ewald =-0.6660906E+01 0.302E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1609409E-02 (-0.9573776E-01) number of electron 560.0000028 magnetization augmentation part 35.1158880 magnetization free energy = -0.677148564668E+03 energy without entropy= -0.677148564668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.1846385E-02 (-0.2260811E-02) number of electron 560.0000028 magnetization augmentation part 35.1235197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 0.8680 free energy = -0.677150411053E+03 energy without entropy= -0.677150411053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1233769E-03 (-0.3749930E-04) number of electron 560.0000028 magnetization augmentation part 35.1241163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 1.1131 1.6162 free energy = -0.677150287676E+03 energy without entropy= -0.677150287676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1435361E-04 (-0.3550744E-04) number of electron 560.0000028 magnetization augmentation part 35.1228864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 1.9094 1.0353 0.9504 free energy = -0.677150273323E+03 energy without entropy= -0.677150273323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4658679E-05 (-0.5392814E-05) number of electron 560.0000028 magnetization augmentation part 35.1228864 magnetization free energy = -0.677150277981E+03 energy without entropy= -0.677150277981E+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 -35.3258 4 -35.3258 5 -35.2919 6 -35.2919 7 -35.2919 8 -35.2919 9 -39.3456 10 -40.2928 11 -39.2463 12 -39.2463 13 -39.1809 14 -39.1809 15 -39.1809 16 -39.1809 17 -95.1339 18 -95.1339 19 -95.1339 20 -95.1339 21 -95.0232 22 -95.0232 23 -95.0232 24 -95.0232 25 -94.1503 26 -94.1503 27 -94.2077 28 -94.2077 29 -93.4022 30 -93.4022 31 -93.4022 32 -93.4022 33 -74.6010 34 -74.6010 35 -74.6010 36 -74.6010 37 -74.5740 38 -74.5740 39 -74.5740 40 -74.5740 41 -74.6597 42 -74.6597 43 -74.6597 44 -74.6597 45 -74.7959 46 -74.7959 47 -74.7959 48 -74.7959 49 -74.7679 50 -74.7679 51 -74.7679 52 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0.018467 6.00619 -0.00000 1.78579 0.004628 0.000000 -0.018467 12.25413 -0.00000 9.10466 0.006240 -0.000000 0.005142 6.90621 -0.00000 0.45804 -0.006240 0.000000 -0.005142 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1502779813 eV energy without entropy= -677.1502779813 energy(sigma->0) = -677.15027798 d Force = 0.1298177E-03[-0.981E-04, 0.358E-03] d Energy = 0.9398474E-04 0.358E-04 d Force = 0.1303674E+01[ 0.131E+01, 0.130E+01] d Ewald = 0.2389898E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3179879E-03 (-0.4915103E-01) number of electron 560.0000031 magnetization augmentation part 35.1273257 magnetization free energy = -0.677150591311E+03 energy without entropy= -0.677150591311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9727465E-03 (-0.1146953E-02) number of electron 560.0000032 magnetization augmentation part 35.1240150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 0.9126 free energy = -0.677151564057E+03 energy without entropy= -0.677151564057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6278036E-04 (-0.1904432E-04) number of electron 560.0000032 magnetization augmentation part 35.1232270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 1.0606 1.8522 free energy = -0.677151501277E+03 energy without entropy= -0.677151501277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1193508E-04 (-0.1618426E-04) number of electron 560.0000032 magnetization augmentation part 35.1237497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 2.1399 0.9823 0.9823 free energy = -0.677151489342E+03 energy without entropy= -0.677151489342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.6668197E-06 (-0.2696308E-05) number of electron 560.0000032 magnetization augmentation part 35.1237497 magnetization free energy = -0.677151490008E+03 energy without entropy= -0.677151490008E+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 -35.6976 2 -35.6976 3 -35.3273 4 -35.3273 5 -35.2923 6 -35.2923 7 -35.2923 8 -35.2923 9 -39.3522 10 -40.2944 11 -39.2454 12 -39.2454 13 -39.1812 14 -39.1812 15 -39.1812 16 -39.1812 17 -95.1344 18 -95.1344 19 -95.1344 20 -95.1344 21 -95.0232 22 -95.0232 23 -95.0232 24 -95.0232 25 -94.1511 26 -94.1511 27 -94.2083 28 -94.2083 29 -93.4025 30 -93.4025 31 -93.4025 32 -93.4025 33 -74.5977 34 -74.5978 35 -74.5977 36 -74.5978 37 -74.5715 38 -74.5715 39 -74.5715 40 -74.5715 41 -74.6611 42 -74.6611 43 -74.6611 44 -74.6611 45 -74.8020 46 -74.8020 47 -74.8020 48 -74.8020 49 -74.7682 50 -74.7682 51 -74.7682 52 -74.7682 53 -74.6515 54 -74.6515 55 -74.6515 56 -74.6515 57 -74.7008 58 -74.7008 59 -74.7008 60 -74.7008 61 -74.3271 62 -74.3271 63 -74.3271 64 -74.3271 65 -75.6399 66 -75.6399 67 -75.1054 68 -75.1054 69 -75.3789 70 -75.3789 71 -75.3789 72 -75.3789 73 -74.9823 74 -74.9823 75 -74.9823 76 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311 7.5727 0.00000 312 7.6538 0.00000 313 7.7680 0.00000 314 7.7806 0.00000 315 7.7850 0.00000 316 7.7930 0.00000 317 7.8262 0.00000 318 7.8721 0.00000 319 7.8771 0.00000 320 7.9026 0.00000 321 7.9123 0.00000 322 7.9514 0.00000 323 7.9906 0.00000 324 8.0067 0.00000 325 8.0498 0.00000 326 8.0628 0.00000 327 8.1009 0.00000 328 8.1196 0.00000 329 8.1672 0.00000 330 8.2520 0.00000 331 8.2538 0.00000 332 8.2787 0.00000 333 8.3200 0.00000 334 8.3752 0.00000 335 8.3753 0.00000 336 8.3952 0.00000 337 8.4293 0.00000 338 8.4747 0.00000 339 8.4785 0.00000 340 8.5095 0.00000 341 8.5107 0.00000 342 8.5400 0.00000 343 8.5805 0.00000 344 8.5807 0.00000 345 8.5905 0.00000 346 8.6613 0.00000 347 8.6746 0.00000 348 8.7293 0.00000 349 8.7373 0.00000 350 8.7661 0.00000 351 8.8551 0.00000 352 8.8838 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4131 2.00000 2 -28.4131 2.00000 3 -28.0605 2.00000 4 -28.0605 2.00000 5 -28.0157 2.00000 6 -28.0157 2.00000 7 -28.0103 2.00000 8 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6.27251 -0.021410 0.001745 0.013845 18.54390 1.63538 3.17293 0.021410 0.001745 -0.013845 8.52248 6.46741 3.23203 0.021410 -0.001745 -0.013845 10.63976 6.46741 6.33161 -0.021410 -0.001745 0.013845 19.11165 1.39618 6.43829 0.016847 0.031669 -0.002541 20.09343 1.39618 3.00715 -0.016847 0.031669 0.002541 10.07201 6.70661 3.06625 -0.016847 -0.031669 0.002541 9.09023 6.70661 6.49739 0.016847 -0.031669 -0.002541 3.83495 2.02334 3.16845 -0.002097 0.026183 0.004351 15.32729 2.02334 6.39520 0.002097 0.026183 -0.004351 25.34871 6.07945 6.33610 0.002097 -0.026183 -0.004351 13.85637 6.07945 3.10935 -0.002097 -0.026183 0.004351 22.90273 3.19476 2.65786 0.019895 -0.017661 0.005486 16.30234 3.19476 6.78758 -0.019895 -0.017661 -0.005486 6.28092 4.90802 6.84668 -0.019895 0.017661 -0.005486 12.88132 4.90802 2.71696 0.019895 0.017661 0.005486 13.15532 -0.00000 7.77633 -0.001909 -0.000000 0.017331 6.00692 -0.00000 1.78731 0.001909 0.000000 -0.017331 12.25579 -0.00000 9.10450 0.004854 0.000000 -0.004201 6.90646 -0.00000 0.45915 -0.004854 -0.000000 0.004201 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1514900084 eV energy without entropy= -677.1514900084 energy(sigma->0) = -677.15149001 d Force = 0.1177201E-02[ 0.967E-03, 0.139E-02] d Energy = 0.1212027E-02-0.348E-04 d Force =-0.7899137E+00[-0.789E+00,-0.790E+00] d Ewald =-0.1201129E+01 0.411E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001212 1 .order -0.001194 -0.001404 -0.000985 (g-gl).g = 0.701E-02 g.g = 0.945E-02 gl.gl = 0.457E-02 g(Force) = 0.920E-02 g(Stress)= 0.253E-03 ortho = 0.213E-03 gamma = 1.53562 trial = 0.14351 opt step = 0.48095 (harmonic = 0.48095) maximal distance =0.01262972 next E = -677.152630 (d E = -0.00235) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3896172E-02 (-0.2713851E+00) number of electron 560.0000040 magnetization augmentation part 35.1341295 magnetization free energy = -0.677147593170E+03 energy without entropy= -0.677147593170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5417053E-02 (-0.6357132E-02) number of electron 560.0000040 magnetization augmentation part 35.1265723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 0.9224 free energy = -0.677153010222E+03 energy without entropy= -0.677153010222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3144553E-03 (-0.1043983E-03) number of electron 560.0000040 magnetization augmentation part 35.1248318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 1.0561 1.8709 free energy = -0.677152695767E+03 energy without entropy= -0.677152695767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4190997E-04 (-0.8587813E-04) number of electron 560.0000040 magnetization augmentation part 35.1260945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.1566 0.9940 0.9940 free energy = -0.677152653857E+03 energy without entropy= -0.677152653857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6444985E-05 (-0.1429045E-04) number of electron 560.0000040 magnetization augmentation part 35.1261928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 2.3702 1.0801 1.0801 0.8244 free energy = -0.677152660302E+03 energy without entropy= -0.677152660302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.3416862E-06 (-0.2759078E-05) number of electron 560.0000040 magnetization augmentation part 35.1261928 magnetization free energy = -0.677152659960E+03 energy without entropy= -0.677152659960E+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 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0.014940 0.000694 10.07471 6.70771 3.07180 0.002213 -0.014940 0.000694 9.09200 6.70771 6.49408 -0.002213 -0.014940 -0.000694 3.83422 2.02251 3.16987 0.003155 0.007590 0.003076 15.33250 2.02251 6.39601 -0.003155 0.007590 -0.003076 25.35576 6.08013 6.33788 -0.003155 -0.007590 -0.003076 13.85748 6.08013 3.11174 0.003155 -0.007590 0.003076 22.90735 3.19452 2.66280 -0.014919 -0.008025 -0.015421 16.30589 3.19452 6.78682 0.014919 -0.008025 0.015421 6.28263 4.90811 6.84495 0.014919 0.008025 0.015421 12.88408 4.90811 2.72093 -0.014919 0.008025 -0.015421 13.15809 -0.00000 7.77498 0.003521 -0.000000 0.014768 6.00862 -0.00000 1.79090 -0.003521 0.000000 -0.014768 12.25967 -0.00000 9.10412 0.001583 0.000000 -0.026292 6.90704 -0.00000 0.46176 -0.001583 -0.000000 0.026292 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1526599601 eV energy without entropy= -677.1526599601 energy(sigma->0) = -677.15265996 d Force = 0.1091855E-02[-0.892E-04, 0.227E-02] d Energy = 0.1169952E-02-0.781E-04 d Force =-0.1853451E+01[-0.185E+01,-0.186E+01] d Ewald =-0.2819089E+01 0.966E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1569045E-03 (-0.2243148E-01) number of electron 560.0000042 magnetization augmentation part 35.1267239 magnetization free energy = -0.677152817206E+03 energy without entropy= -0.677152817206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4783559E-03 (-0.5529100E-03) number of electron 560.0000042 magnetization augmentation part 35.1263584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 0.9574 free energy = -0.677153295562E+03 energy without entropy= -0.677153295562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2896325E-04 (-0.1047640E-04) number of electron 560.0000042 magnetization augmentation part 35.1261064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 1.0812 1.8136 free energy = -0.677153266599E+03 energy without entropy= -0.677153266599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3742905E-05 (-0.7679429E-05) number of electron 560.0000042 magnetization augmentation part 35.1261064 magnetization free energy = -0.677153262856E+03 energy without entropy= -0.677153262856E+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 -35.7055 2 -35.7055 3 -35.3311 4 -35.3311 5 -35.2931 6 -35.2931 7 -35.2931 8 -35.2931 9 -39.3669 10 -40.3000 11 -39.2438 12 -39.2438 13 -39.1808 14 -39.1808 15 -39.1808 16 -39.1808 17 -95.1372 18 -95.1372 19 -95.1372 20 -95.1372 21 -95.0239 22 -95.0239 23 -95.0239 24 -95.0239 25 -94.1544 26 -94.1544 27 -94.2122 28 -94.2122 29 -93.4029 30 -93.4029 31 -93.4029 32 -93.4029 33 -74.5897 34 -74.5897 35 -74.5897 36 -74.5897 37 -74.5684 38 -74.5684 39 -74.5684 40 -74.5684 41 -74.6627 42 -74.6627 43 -74.6627 44 -74.6627 45 -74.8136 46 -74.8135 47 -74.8136 48 -74.8135 49 -74.7700 50 -74.7700 51 -74.7700 52 -74.7700 53 -74.6464 54 -74.6463 55 -74.6464 56 -74.6463 57 -74.7013 58 -74.7013 59 -74.7013 60 -74.7013 61 -74.3334 62 -74.3334 63 -74.3334 64 -74.3334 65 -75.6361 66 -75.6361 67 -75.1092 68 -75.1092 69 -75.3788 70 -75.3788 71 -75.3788 72 -75.3788 73 -74.9850 74 -74.9850 75 -74.9850 76 -74.9850 77 -75.0526 78 -75.0526 79 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-.222E+02 0.494E+02 -.116E+02 0.261E+02 -.655E+01 0.170E+01 -.388E+01 0.115E-03 0.221E-03 -.315E-03 0.428E+02 0.988E+01 0.222E+02 -.494E+02 -.116E+02 -.261E+02 0.655E+01 0.170E+01 0.388E+01 -.115E-03 0.221E-03 0.315E-03 -.589E+02 -.250E-05 0.173E+02 0.659E+02 -.425E-06 -.202E+02 -.700E+01 -.538E-11 0.286E+01 0.158E-03 0.694E-08 -.224E-03 0.589E+02 0.250E-05 -.173E+02 -.659E+02 0.425E-06 0.202E+02 0.700E+01 0.538E-11 -.286E+01 -.158E-03 -.694E-08 0.224E-03 0.907E+01 -.108E-05 -.799E+02 -.905E+01 0.135E-06 0.880E+02 -.273E-01 0.153E-10 -.810E+01 0.203E-03 0.309E-07 -.396E-03 -.907E+01 0.108E-05 0.799E+02 0.905E+01 -.135E-06 -.880E+02 0.273E-01 -.153E-10 0.810E+01 -.203E-03 -.309E-07 0.396E-03 ----------------------------------------------------------------------------------------------- 0.603E-10 -.160E-10 -.162E-09 -.258E-12 0.650E-12 0.270E-12 -.266E-14 0.213E-13 0.213E-13 -.313E-10 -.262E-10 -.160E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41816 -0.00000 3.95121 0.005682 0.000000 -0.007423 5.75000 -0.00000 5.61521 -0.005682 -0.000000 0.007423 3.02069 -0.00000 9.11124 -0.001613 0.000000 -0.001317 16.14748 -0.00000 0.45518 0.001613 -0.000000 0.001317 23.13365 4.94354 8.05889 0.002541 -0.000444 -0.004622 16.08230 4.94354 1.39177 -0.002541 -0.000444 0.004622 6.05841 3.15862 1.44965 -0.002541 0.000444 0.004622 13.10975 3.15862 8.11677 0.002541 0.000444 -0.004622 9.58408 -0.00000 4.78321 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.57213 4.05108 4.81215 0.000000 -0.000000 -0.000000 14.59603 4.05108 4.75427 0.000000 -0.000000 -0.000000 19.84147 3.96982 2.29515 0.005132 -0.005099 0.002735 19.37448 3.96982 7.15551 -0.005132 -0.005099 -0.002735 9.35058 4.13234 7.21338 -0.005132 0.005099 -0.002735 9.81758 4.13234 2.35303 0.005132 0.005099 0.002735 21.51627 5.29280 4.88588 0.022459 -0.021542 0.008279 17.69968 5.29280 4.56478 -0.022459 -0.021542 -0.008279 7.67579 2.80935 4.62266 -0.022459 0.021542 -0.008279 11.49237 2.80935 4.94376 0.022459 0.021542 0.008279 17.20285 2.72476 9.37418 0.005247 0.001615 -0.001238 22.01310 2.72476 0.07648 -0.005247 0.001615 0.001238 11.98921 5.37739 0.13436 -0.005247 -0.001615 0.001238 7.17896 5.37739 9.43206 0.005247 -0.001615 -0.001238 4.19256 -0.00000 2.68175 -0.020827 -0.000000 0.018919 14.97560 -0.00000 6.88467 0.020827 0.000000 -0.018919 2.20548 -0.00000 6.03868 0.025182 -0.000000 0.025210 16.96268 -0.00000 3.52773 -0.025182 0.000000 -0.025210 23.58664 6.31967 1.15445 -0.005214 0.012896 -0.013124 15.62931 6.31967 8.29621 0.005214 0.012896 0.013124 5.60542 1.78248 8.35409 0.005214 -0.012896 0.013124 13.56275 1.78248 1.21233 -0.005214 -0.012896 -0.013124 20.60244 3.70971 8.78472 0.007606 -0.011947 0.004084 18.61351 3.70971 0.66594 -0.007606 -0.011947 -0.004084 8.58961 4.39244 0.72382 -0.007606 0.011947 -0.004084 10.57855 4.39244 8.84260 0.007606 0.011947 0.004084 21.10206 4.23857 3.94676 0.002529 -0.001744 0.000617 18.11389 4.23857 5.50390 -0.002529 -0.001744 -0.000617 8.09000 3.86358 5.56178 -0.002529 0.001744 -0.000617 11.07816 3.86358 4.00464 0.002529 0.001744 0.000617 20.96279 5.03555 6.23848 0.001896 0.003556 0.008606 18.25316 5.03555 3.21218 -0.001896 0.003556 -0.008606 8.22926 3.06660 3.27006 -0.001896 -0.003556 -0.008606 10.93890 3.06660 6.29636 0.001896 -0.003556 0.008606 21.06667 6.63760 4.37406 0.002420 0.022515 0.001543 18.14928 6.63760 5.07660 -0.002420 0.022515 -0.001543 8.12539 1.46455 5.13447 -0.002420 -0.022515 -0.001543 11.04277 1.46455 4.43194 0.002420 -0.022515 0.001543 20.61547 1.34834 9.44701 0.011545 -0.015756 0.010806 18.60048 1.34834 0.00365 -0.011545 -0.015756 -0.010806 8.57659 6.75381 0.06153 -0.011545 0.015756 -0.010806 10.59157 6.75381 9.50489 0.011545 0.015756 0.010806 21.56869 3.09690 1.45519 0.003095 -0.007245 -0.006621 17.64726 3.09690 7.99546 -0.003095 -0.007245 0.006621 7.62336 5.00525 8.05334 -0.003095 0.007245 0.006621 11.54480 5.00525 1.51307 0.003095 0.007245 -0.006621 23.00625 5.36118 4.97789 0.000719 0.011547 -0.000530 16.20970 5.36118 4.47277 -0.000719 0.011547 0.000530 6.18581 2.74097 4.53065 -0.000719 -0.011547 0.000530 12.98236 2.74097 5.03577 0.000719 -0.011547 -0.000530 3.43650 2.68867 0.12277 0.010570 -0.006354 -0.005609 15.73167 2.68867 9.44365 -0.010570 -0.006354 0.005609 25.75556 5.41348 9.38577 -0.010570 0.006354 0.005609 13.46039 5.41348 0.06489 0.010570 0.006354 -0.005609 1.10035 -0.00000 3.16730 -0.010510 -0.000000 0.019072 18.06781 -0.00000 6.39911 0.010510 0.000000 -0.019072 9.99352 -0.00000 6.79280 0.013764 -0.000000 0.002927 9.17464 -0.00000 2.77362 -0.013764 0.000000 -0.002927 3.75247 2.77419 6.25423 0.002844 0.004115 0.006652 15.41569 2.77419 3.31218 -0.002844 0.004115 -0.006652 25.43958 5.32797 3.25431 -0.002844 -0.004115 -0.006652 13.77637 5.32797 6.19635 0.002844 -0.004115 0.006652 20.54554 5.84154 1.62472 -0.005667 -0.032294 0.003174 18.67042 5.84154 7.82594 0.005667 -0.032294 -0.003174 8.64652 2.26061 7.88381 0.005667 0.032294 -0.003174 10.52164 2.26061 1.68260 -0.005667 0.032294 0.003174 19.81784 2.09586 6.42458 0.002750 0.024687 0.002474 19.39811 2.09586 3.02608 -0.002750 0.024687 -0.002474 9.37422 6.00629 3.08396 -0.002750 -0.024687 -0.002474 9.79394 6.00629 6.48246 0.002750 -0.024687 0.002474 3.69533 2.99494 3.27728 0.005408 0.017365 0.001287 15.47283 2.99494 6.28913 -0.005408 0.017365 -0.001287 25.49672 5.10721 6.23126 -0.005408 -0.017365 -0.001287 13.71923 5.10721 3.21940 0.005408 -0.017365 0.001287 12.23109 -0.00000 8.12189 -0.001657 -0.000000 0.002977 6.93707 -0.00000 1.44453 0.001657 0.000000 -0.002977 1.95500 -0.00000 2.67374 0.017308 -0.000000 0.011052 17.21316 -0.00000 6.89267 -0.017308 0.000000 -0.011052 1.40900 -0.00000 4.11571 -0.002311 -0.000000 0.005484 17.75916 -0.00000 5.45071 0.002311 0.000000 -0.005484 10.90125 -0.00000 7.22153 -0.006738 -0.000000 0.007380 8.26691 -0.00000 2.34489 0.006738 0.000000 -0.007380 9.38740 -0.00000 7.55387 0.000850 0.000000 -0.007847 9.78076 -0.00000 2.01254 -0.000850 -0.000000 0.007847 4.37486 2.45048 6.97805 -0.011203 -0.003355 -0.003086 14.79330 2.45048 2.58837 0.011203 -0.003355 0.003086 24.81719 5.65167 2.53049 0.011203 0.003355 0.003086 14.39876 5.65167 6.92017 -0.011203 0.003355 -0.003086 3.16167 2.01412 6.04767 0.012390 0.004398 0.008586 16.00649 2.01412 3.51874 -0.012390 0.004398 -0.008586 26.03038 6.08803 3.46087 -0.012390 -0.004398 -0.008586 13.18557 6.08803 5.98979 0.012390 -0.004398 0.008586 21.47092 5.81607 1.27360 0.007750 0.013594 -0.011883 17.74503 5.81607 8.17706 -0.007750 0.013594 0.011883 7.72113 2.28608 8.23494 -0.007750 -0.013594 0.011883 11.44703 2.28608 1.33148 0.007750 -0.013594 -0.011883 20.64239 6.29925 2.49154 -0.005271 -0.016136 0.013430 18.57356 6.29925 6.95912 0.005271 -0.016136 -0.013430 8.54966 1.80290 7.01700 0.005271 0.016136 -0.013430 10.61850 1.80290 2.54942 -0.005271 0.016136 0.013430 20.66711 1.63093 6.28466 0.000303 -0.009031 0.008689 18.54884 1.63093 3.16600 -0.000303 -0.009031 -0.008689 8.52494 6.47123 3.22388 -0.000303 0.009031 -0.008689 10.64322 6.47123 6.34254 0.000303 0.009031 0.008689 19.11646 1.39466 6.43523 -0.006549 0.011881 -0.000813 20.09949 1.39466 3.01543 0.006549 0.011881 0.000813 10.07559 6.70749 3.07331 0.006549 -0.011881 0.000813 9.09257 6.70749 6.49311 -0.006549 -0.011881 -0.000813 3.83408 2.02224 3.17027 0.005244 0.001583 0.002725 15.33408 2.02224 6.39614 -0.005244 0.001583 -0.002725 25.35797 6.07991 6.33826 -0.005244 -0.001583 -0.002725 13.85798 6.07991 3.11240 0.005244 -0.001583 0.002725 22.90875 3.19420 2.66395 -0.016705 -0.006055 -0.017078 16.30720 3.19420 6.78671 0.016705 -0.006055 0.017078 6.28331 4.90795 6.84458 0.016705 0.006055 0.017078 12.88485 4.90795 2.72183 -0.016705 0.006055 -0.017078 13.15903 -0.00000 7.77469 -0.000608 -0.000000 0.015507 6.00913 -0.00000 1.79173 0.000608 0.000000 -0.015507 12.26089 -0.00000 9.10368 0.000577 0.000000 -0.013336 6.90727 -0.00000 0.46274 -0.000577 -0.000000 0.013336 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1532628561 eV energy without entropy= -677.1532628561 energy(sigma->0) = -677.15326286 d Force = 0.5123463E-03[ 0.347E-03, 0.678E-03] d Energy = 0.6028959E-03-0.905E-04 d Force = 0.1246208E+00[ 0.125E+00, 0.124E+00] d Ewald = 0.2494682E+00-0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000603 1 .order -0.000558 -0.000727 -0.000390 (g-gl).g = 0.420E-02 g.g = 0.352E-02 gl.gl = 0.945E-02 g(Force) = 0.333E-02 g(Stress)= 0.187E-03 ortho =-0.164E-03 gamma = 0.44438 trial = 0.21100 opt step = 0.32153 (harmonic = 0.45556) maximal distance =0.00433026 next E = -677.153371 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.8452854E-04 (-0.6166617E-02) number of electron 560.0000043 magnetization augmentation part 35.1265157 magnetization free energy = -0.677153351127E+03 energy without entropy= -0.677153351127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1285777E-03 (-0.1528376E-03) number of electron 560.0000043 magnetization augmentation part 35.1263069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.677153479705E+03 energy without entropy= -0.677153479705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7878087E-05 (-0.3049298E-05) number of electron 560.0000043 magnetization augmentation part 35.1263069 magnetization free energy = -0.677153471827E+03 energy without entropy= -0.677153471827E+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 -35.7058 2 -35.7058 3 -35.3309 4 -35.3309 5 -35.2926 6 -35.2926 7 -35.2926 8 -35.2926 9 -39.3659 10 -40.3011 11 -39.2444 12 -39.2444 13 -39.1808 14 -39.1808 15 -39.1808 16 -39.1808 17 -95.1373 18 -95.1373 19 -95.1373 20 -95.1373 21 -95.0237 22 -95.0237 23 -95.0237 24 -95.0237 25 -94.1549 26 -94.1549 27 -94.2134 28 -94.2134 29 -93.4025 30 -93.4025 31 -93.4025 32 -93.4025 33 -74.5891 34 -74.5891 35 -74.5891 36 -74.5891 37 -74.5702 38 -74.5702 39 -74.5702 40 -74.5702 41 -74.6615 42 -74.6615 43 -74.6615 44 -74.6615 45 -74.8101 46 -74.8101 47 -74.8101 48 -74.8101 49 -74.7700 50 -74.7700 51 -74.7700 52 -74.7700 53 -74.6481 54 -74.6481 55 -74.6481 56 -74.6481 57 -74.7041 58 -74.7041 59 -74.7041 60 -74.7041 61 -74.3327 62 -74.3327 63 -74.3327 64 -74.3327 65 -75.6341 66 -75.6341 67 -75.1086 68 -75.1086 69 -75.3792 70 -75.3793 71 -75.3792 72 -75.3793 73 -74.9849 74 -74.9849 75 -74.9849 76 -74.9849 77 -75.0527 78 -75.0526 79 -75.0527 80 -75.0526 81 -75.2503 82 -75.2503 83 -75.2503 84 -75.2503 85 -75.2047 86 -75.2047 87 -39.1250 88 -39.1250 89 -38.8746 90 -38.8746 91 -38.1244 92 -38.1244 93 -39.1794 94 -39.1794 95 -38.4106 96 -38.4106 97 -38.4106 98 -38.4106 99 -39.0349 100 -39.0349 101 -39.0349 102 -39.0349 103 -38.3483 104 -38.3481 105 -38.3483 106 -38.3481 107 -38.6763 108 -38.6764 109 -38.6763 110 -38.6764 111 -38.8483 112 -38.8483 113 -38.8483 114 -38.8483 115 -38.4239 116 -38.4240 117 -38.4239 118 -38.4240 119 -38.7847 120 -38.7847 121 -38.7847 122 -38.7847 123 -38.4609 124 -38.4610 125 -38.4609 126 -38.4610 127 -38.7274 128 -38.7274 129 -38.8254 130 -38.8254 E-fermi : -0.3075 XC(G=0): -8.3877 alpha+bet : -7.4951 Fermi energy: -0.3074651167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4211 2.00000 2 -28.4211 2.00000 3 -28.0640 2.00000 4 -28.0639 2.00000 5 -28.0160 2.00000 6 -28.0159 2.00000 7 -28.0106 2.00000 8 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5.29237 4.56511 -0.009023 -0.011161 -0.014856 7.67598 2.80953 4.62285 -0.009023 0.011161 -0.014856 11.49294 2.80953 4.94385 0.009023 0.011161 0.014856 17.20362 2.72477 9.37427 -0.009290 0.005437 0.004181 22.01375 2.72477 0.07693 0.009290 0.005437 -0.004181 11.98953 5.37713 0.13468 0.009290 -0.005437 -0.004181 7.17939 5.37713 9.43202 -0.009290 -0.005437 0.004181 4.19280 -0.00000 2.68221 -0.020482 -0.000000 0.019387 14.97612 -0.00000 6.88449 0.020482 0.000000 -0.019387 2.20587 -0.00000 6.03988 0.025582 -0.000000 0.026553 16.96305 -0.00000 3.52682 -0.025582 0.000000 -0.026553 23.58741 6.31936 1.15446 -0.005156 0.013068 -0.013111 15.62996 6.31936 8.29674 0.005156 0.013068 0.013111 5.60574 1.78254 8.35449 0.005156 -0.013068 0.013111 13.56318 1.78254 1.21221 -0.005156 -0.013068 -0.013111 20.60323 3.70968 8.78504 0.008655 -0.013037 0.005667 18.61414 3.70968 0.66616 -0.008655 -0.013037 -0.005667 8.58992 4.39222 0.72391 -0.008655 0.013037 -0.005667 10.57900 4.39222 8.84279 0.008655 0.013037 0.005667 21.10267 4.23839 3.94705 0.002690 -0.007328 -0.002124 18.11470 4.23839 5.50415 -0.002690 -0.007328 0.002124 8.09047 3.86351 5.56190 -0.002690 0.007328 0.002124 11.07845 3.86351 4.00480 0.002690 0.007328 -0.002124 20.96343 5.03526 6.23880 0.006908 0.003129 0.003349 18.25394 5.03526 3.21240 -0.006908 0.003129 -0.003349 8.22971 3.06664 3.27015 -0.006908 -0.003129 -0.003349 10.93921 3.06664 6.29655 0.006908 -0.003129 0.003349 21.06729 6.63723 4.37432 0.005496 0.019305 0.002397 18.15008 6.63723 5.07688 -0.005496 0.019305 -0.002397 8.12586 1.46467 5.13463 -0.005496 -0.019305 -0.002397 11.04306 1.46467 4.43207 0.005496 -0.019305 0.002397 20.61618 1.34840 9.44759 0.012719 -0.016289 0.012368 18.60120 1.34840 0.00362 -0.012719 -0.016289 -0.012368 8.57697 6.75350 0.06137 -0.012719 0.016289 -0.012368 10.59195 6.75350 9.50534 0.012719 0.016289 0.012368 21.56937 3.09715 1.45552 0.004160 -0.006842 -0.005372 17.64800 3.09715 7.99568 -0.004160 -0.006842 0.005372 7.62377 5.00475 8.05343 -0.004160 0.006842 0.005372 11.54515 5.00475 1.51327 0.004160 0.006842 -0.005372 23.00702 5.36083 4.97797 0.003884 0.010347 0.000043 16.21035 5.36083 4.47323 -0.003884 0.010347 -0.000043 6.18612 2.74107 4.53098 -0.003884 -0.010347 -0.000043 12.98280 2.74107 5.03572 0.003884 -0.010347 0.000043 3.43686 2.68880 0.12283 -0.004771 -0.006911 -0.004089 15.73206 2.68880 9.44387 0.004771 -0.006911 0.004089 25.75628 5.41309 9.38612 0.004771 0.006911 0.004089 13.46109 5.41309 0.06508 -0.004771 0.006911 -0.004089 1.10081 -0.00000 3.16882 -0.013508 -0.000000 0.019580 18.06811 -0.00000 6.39788 0.013508 0.000000 -0.019580 9.99413 -0.00000 6.79279 0.008866 -0.000000 0.006628 9.17479 -0.00000 2.77391 -0.008866 0.000000 -0.006628 3.75294 2.77411 6.25440 0.003405 0.003704 0.006800 15.41598 2.77411 3.31231 -0.003405 0.003704 -0.006800 25.44021 5.32779 3.25456 -0.003405 -0.003704 -0.006800 13.77716 5.32779 6.19665 0.003405 -0.003704 0.006800 20.54626 5.84147 1.62500 -0.007465 -0.034284 -0.000651 18.67111 5.84147 7.82620 0.007465 -0.034284 0.000651 8.64688 2.26043 7.88395 0.007465 0.034284 0.000651 10.52204 2.26043 1.68275 -0.007465 0.034284 -0.000651 19.81861 2.09549 6.42528 0.004240 0.025406 0.004031 19.39876 2.09549 3.02592 -0.004240 0.025406 -0.004031 9.37453 6.00641 3.08367 -0.004240 -0.025406 -0.004031 9.79439 6.00641 6.48303 0.004240 -0.025406 0.004031 3.69542 2.99475 3.27750 0.005099 0.019224 0.002690 15.47350 2.99475 6.28921 -0.005099 0.019224 -0.002690 25.49772 5.10715 6.23146 -0.005099 -0.019224 -0.002690 13.71965 5.10715 3.21975 0.005099 -0.019224 0.002690 12.23156 -0.00000 8.12181 0.001885 0.000000 -0.004672 6.93736 -0.00000 1.44489 -0.001885 -0.000000 0.004672 1.95520 -0.00000 2.67487 0.019121 -0.000000 0.010430 17.21372 -0.00000 6.89183 -0.019121 0.000000 -0.010430 1.40970 -0.00000 4.11694 -0.000330 -0.000000 0.011724 17.75922 -0.00000 5.44976 0.000330 0.000000 -0.011724 10.90180 -0.00000 7.22151 -0.004720 -0.000000 0.007582 8.26712 -0.00000 2.34519 0.004720 0.000000 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0.001255 -0.009011 0.008296 18.54950 1.63034 3.16515 -0.001255 -0.009011 -0.008296 8.52527 6.47156 3.22290 -0.001255 0.009011 -0.008296 10.64365 6.47156 6.34380 0.001255 0.009011 0.008296 19.11709 1.39451 6.43485 -0.008955 0.009824 -0.000689 20.10028 1.39451 3.01635 0.008955 0.009824 0.000689 10.07606 6.70738 3.07410 0.008955 -0.009824 0.000689 9.09286 6.70738 6.49260 -0.008955 -0.009824 -0.000689 3.83401 2.02211 3.17049 0.006335 -0.001492 0.002549 15.33491 2.02211 6.39621 -0.006335 -0.001492 -0.002549 25.35913 6.07979 6.33846 -0.006335 0.001492 -0.002549 13.85824 6.07979 3.11274 0.006335 0.001492 0.002549 22.90948 3.19404 2.66456 -0.017595 -0.005019 -0.017922 16.30789 3.19404 6.78664 0.017595 -0.005019 0.017922 6.28367 4.90786 6.84439 0.017595 0.005019 0.017922 12.88525 4.90786 2.72231 -0.017595 0.005019 -0.017922 13.15953 -0.00000 7.77454 -0.003081 -0.000000 0.015856 6.00939 -0.00000 1.79216 0.003081 0.000000 -0.015856 12.26153 -0.00000 9.10346 -0.000013 0.000000 -0.006743 6.90739 -0.00000 0.46325 0.000013 -0.000000 0.006743 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1534718271 eV energy without entropy= -677.1534718271 energy(sigma->0) = -677.15347183 d Force = 0.1662228E-03[ 0.151E-03, 0.182E-03] d Energy = 0.2089711E-03-0.427E-04 d Force = 0.6541564E-01[ 0.655E-01, 0.654E-01] d Ewald = 0.1309103E+00-0.655E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2688942E-03 (-0.2433418E-01) number of electron 560.0000045 magnetization augmentation part 35.1268388 magnetization free energy = -0.677153210811E+03 energy without entropy= -0.677153210811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4885639E-03 (-0.5788504E-03) number of electron 560.0000045 magnetization augmentation part 35.1264637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 0.9702 free energy = -0.677153699375E+03 energy without entropy= -0.677153699375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3198483E-04 (-0.1211652E-04) number of electron 560.0000045 magnetization augmentation part 35.1261967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 1.0861 1.7947 free energy = -0.677153667390E+03 energy without entropy= -0.677153667390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4396883E-05 (-0.8401767E-05) number of electron 560.0000045 magnetization augmentation part 35.1261967 magnetization free energy = -0.677153662993E+03 energy without entropy= -0.677153662993E+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 -35.7063 2 -35.7063 3 -35.3302 4 -35.3302 5 -35.2911 6 -35.2911 7 -35.2911 8 -35.2911 9 -39.3626 10 -40.3046 11 -39.2459 12 -39.2459 13 -39.1810 14 -39.1810 15 -39.1810 16 -39.1810 17 -95.1374 18 -95.1374 19 -95.1374 20 -95.1374 21 -95.0250 22 -95.0250 23 -95.0250 24 -95.0250 25 -94.1559 26 -94.1559 27 -94.2141 28 -94.2141 29 -93.4010 30 -93.4010 31 -93.4010 32 -93.4010 33 -74.5887 34 -74.5887 35 -74.5887 36 -74.5887 37 -74.5713 38 -74.5713 39 -74.5713 40 -74.5713 41 -74.6591 42 -74.6591 43 -74.6591 44 -74.6591 45 -74.8077 46 -74.8077 47 -74.8077 48 -74.8077 49 -74.7743 50 -74.7743 51 -74.7743 52 -74.7743 53 -74.6495 54 -74.6495 55 -74.6495 56 -74.6495 57 -74.7077 58 -74.7077 59 -74.7077 60 -74.7077 61 -74.3285 62 -74.3285 63 -74.3285 64 -74.3285 65 -75.6369 66 -75.6369 67 -75.1060 68 -75.1060 69 -75.3806 70 -75.3806 71 -75.3806 72 -75.3806 73 -74.9842 74 -74.9842 75 -74.9842 76 -74.9842 77 -75.0547 78 -75.0547 79 -75.0547 80 -75.0547 81 -75.2521 82 -75.2521 83 -75.2521 84 -75.2521 85 -75.2041 86 -75.2041 87 -39.1279 88 -39.1279 89 -38.8773 90 -38.8773 91 -38.1237 92 -38.1237 93 -39.1748 94 -39.1748 95 -38.4115 96 -38.4115 97 -38.4115 98 -38.4115 99 -39.0364 100 -39.0364 101 -39.0364 102 -39.0364 103 -38.3486 104 -38.3485 105 -38.3486 106 -38.3485 107 -38.6776 108 -38.6777 109 -38.6776 110 -38.6777 111 -38.8495 112 -38.8496 113 -38.8495 114 -38.8496 115 -38.4264 116 -38.4265 117 -38.4264 118 -38.4265 119 -38.7874 120 -38.7874 121 -38.7874 122 -38.7874 123 -38.4641 124 -38.4641 125 -38.4641 126 -38.4641 127 -38.7264 128 -38.7264 129 -38.8287 130 -38.8287 E-fermi : -0.3075 XC(G=0): -8.3877 alpha+bet : -7.4950 Fermi energy: -0.3075067869 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4216 2.00000 2 -28.4216 2.00000 3 -28.0634 2.00000 4 -28.0633 2.00000 5 -28.0145 2.00000 6 -28.0144 2.00000 7 -28.0091 2.00000 8 -28.0091 2.00000 9 -23.5182 2.00000 10 -23.5109 2.00000 11 -23.4581 2.00000 12 -23.4562 2.00000 13 -23.4068 2.00000 14 -23.3971 2.00000 15 -23.3562 2.00000 16 -23.3489 2.00000 17 -20.3566 2.00000 18 -20.3406 2.00000 19 -20.0914 2.00000 20 -20.0746 2.00000 21 -20.0605 2.00000 22 -20.0588 2.00000 23 -19.9740 2.00000 24 -19.9712 2.00000 25 -19.8995 2.00000 26 -19.8955 2.00000 27 -19.8484 2.00000 28 -19.8446 2.00000 29 -19.7783 2.00000 30 -19.7668 2.00000 31 -19.7542 2.00000 32 -19.7355 2.00000 33 -19.7147 2.00000 34 -19.6885 2.00000 35 -19.6259 2.00000 36 -19.6167 2.00000 37 -19.5177 2.00000 38 -19.5048 2.00000 39 -19.3620 2.00000 40 -19.3418 2.00000 41 -19.3384 2.00000 42 -19.3095 2.00000 43 -19.3028 2.00000 44 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8.55022 1.80255 7.01775 0.004467 0.009147 -0.028200 10.62022 1.80255 2.54952 -0.004467 0.009147 0.028200 20.66941 1.62918 6.28883 0.002903 -0.008768 0.008111 18.55081 1.62918 3.16345 -0.002903 -0.008768 -0.008111 8.52592 6.47222 3.22095 -0.002903 0.008768 -0.008111 10.64452 6.47222 6.34632 0.002903 0.008768 0.008111 19.11834 1.39423 6.43409 -0.013373 0.006736 -0.000926 20.10187 1.39423 3.01820 0.013373 0.006736 0.000926 10.07698 6.70716 3.07569 0.013373 -0.006736 0.000926 9.09345 6.70716 6.49158 -0.013373 -0.006736 -0.000926 3.83387 2.02183 3.17091 0.008587 -0.008210 0.002190 15.33657 2.02183 6.39636 -0.008587 -0.008210 -0.002190 25.36146 6.07957 6.33887 -0.008587 0.008210 -0.002190 13.85876 6.07957 3.11342 0.008587 0.008210 0.002190 22.91094 3.19370 2.66576 -0.019358 -0.002879 -0.019559 16.30928 3.19370 6.78652 0.019358 -0.002879 0.019559 6.28439 4.90770 6.84401 0.019358 0.002879 0.019559 12.88605 4.90770 2.72326 -0.019358 0.002879 -0.019559 13.16052 -0.00000 7.77425 -0.007706 -0.000000 0.016707 6.00992 -0.00000 1.79302 0.007706 0.000000 -0.016707 12.26281 -0.00000 9.10300 -0.000933 -0.000000 0.006713 6.90763 -0.00000 0.46427 0.000933 0.000000 -0.006713 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1536629932 eV energy without entropy= -677.1536629932 energy(sigma->0) = -677.15366299 d Force = 0.1144089E-03[-0.724E-04, 0.301E-03] d Energy = 0.1911661E-03-0.768E-04 d Force = 0.1311617E+00[ 0.131E+00, 0.131E+00] d Ewald = 0.2623332E+00-0.131E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2578634E-03 (-0.3384886E-01) number of electron 560.0000047 magnetization augmentation part 35.1245076 magnetization free energy = -0.677153925254E+03 energy without entropy= -0.677153925254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.6942761E-03 (-0.8287404E-03) number of electron 560.0000047 magnetization augmentation part 35.1254745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 0.8623 free energy = -0.677154619530E+03 energy without entropy= -0.677154619530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4107107E-04 (-0.1611406E-04) number of electron 560.0000047 magnetization augmentation part 35.1256192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 1.1125 1.5311 free energy = -0.677154578459E+03 energy without entropy= -0.677154578459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7070252E-05 (-0.1145503E-04) number of electron 560.0000047 magnetization augmentation part 35.1256610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.0708 0.9669 0.9409 free energy = -0.677154571388E+03 energy without entropy= -0.677154571388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.1791675E-05 (-0.1720883E-05) number of electron 560.0000047 magnetization augmentation part 35.1256610 magnetization free energy = -0.677154573180E+03 energy without entropy= -0.677154573180E+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 -35.7063 2 -35.7063 3 -35.3291 4 -35.3291 5 -35.2910 6 -35.2910 7 -35.2910 8 -35.2910 9 -39.3601 10 -40.3012 11 -39.2452 12 -39.2452 13 -39.1799 14 -39.1799 15 -39.1799 16 -39.1799 17 -95.1379 18 -95.1379 19 -95.1379 20 -95.1379 21 -95.0235 22 -95.0235 23 -95.0235 24 -95.0235 25 -94.1576 26 -94.1576 27 -94.2158 28 -94.2158 29 -93.4002 30 -93.4002 31 -93.4002 32 -93.4002 33 -74.5882 34 -74.5882 35 -74.5882 36 -74.5882 37 -74.5708 38 -74.5708 39 -74.5708 40 -74.5708 41 -74.6623 42 -74.6623 43 -74.6623 44 -74.6623 45 -74.8036 46 -74.8036 47 -74.8036 48 -74.8036 49 -74.7690 50 -74.7690 51 -74.7690 52 -74.7690 53 -74.6480 54 -74.6480 55 -74.6480 56 -74.6480 57 -74.7100 58 -74.7100 59 -74.7100 60 -74.7100 61 -74.3316 62 -74.3315 63 -74.3316 64 -74.3315 65 -75.6353 66 -75.6353 67 -75.1048 68 -75.1048 69 -75.3822 70 -75.3822 71 -75.3822 72 -75.3822 73 -74.9825 74 -74.9825 75 -74.9825 76 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6.90782 -0.00000 0.46554 0.003067 0.000000 -0.009051 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1545731800 eV energy without entropy= -677.1545731800 energy(sigma->0) = -677.15457318 d Force = 0.7952396E-03[ 0.707E-03, 0.883E-03] d Energy = 0.9101868E-03-0.115E-03 d Force = 0.1365815E+00[ 0.138E+00, 0.135E+00] d Ewald = 0.6521563E+00-0.516E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000910 1 .order -0.000867 -0.000956 -0.000778 (g-gl).g = 0.339E-02 g.g = 0.364E-02 gl.gl = 0.352E-02 g(Force) = 0.350E-02 g(Stress)= 0.136E-03 ortho =-0.196E-03 gamma = 0.96449 trial = 0.27732 opt step = 1.10926 (harmonic = 1.49133) maximal distance =0.01426202 next E = -677.156234 (d E = -0.00257) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4689967E-02 (-0.3042009E+00) number of electron 560.0000051 magnetization augmentation part 35.1205431 magnetization free energy = -0.677149881421E+03 energy without entropy= -0.677149881421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.6248244E-02 (-0.7389758E-02) number of electron 560.0000051 magnetization augmentation part 35.1233586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 0.8546 free energy = -0.677156129665E+03 energy without entropy= -0.677156129665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3842085E-03 (-0.1394145E-03) number of electron 560.0000051 magnetization augmentation part 35.1235671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 1.1109 1.5529 free energy = -0.677155745457E+03 energy without entropy= -0.677155745457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8600916E-04 (-0.1003891E-03) number of electron 560.0000051 magnetization augmentation part 35.1235287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.0855 1.0145 0.8917 free energy = -0.677155659448E+03 energy without entropy= -0.677155659448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1451805E-04 (-0.1590936E-04) number of electron 560.0000051 magnetization augmentation part 35.1235005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.4094 1.0652 1.0652 0.8082 free energy = -0.677155673966E+03 energy without entropy= -0.677155673966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3851907E-05 (-0.4533416E-05) number of electron 560.0000051 magnetization augmentation part 35.1235005 magnetization free energy = -0.677155677818E+03 energy without entropy= -0.677155677818E+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 -35.7063 2 -35.7063 3 -35.3259 4 -35.3259 5 -35.2923 6 -35.2923 7 -35.2923 8 -35.2923 9 -39.3543 10 -40.2878 11 -39.2421 12 -39.2421 13 -39.1764 14 -39.1764 15 -39.1764 16 -39.1764 17 -95.1396 18 -95.1396 19 -95.1396 20 -95.1396 21 -95.0194 22 -95.0194 23 -95.0194 24 -95.0194 25 -94.1617 26 -94.1617 27 -94.2200 28 -94.2200 29 -93.3986 30 -93.3986 31 -93.3986 32 -93.3986 33 -74.5868 34 -74.5868 35 -74.5868 36 -74.5868 37 -74.5678 38 -74.5678 39 -74.5678 40 -74.5678 41 -74.6723 42 -74.6723 43 -74.6723 44 -74.6723 45 -74.7944 46 -74.7944 47 -74.7944 48 -74.7944 49 -74.7530 50 -74.7530 51 -74.7530 52 -74.7530 53 -74.6418 54 -74.6417 55 -74.6418 56 -74.6417 57 -74.7156 58 -74.7156 59 -74.7156 60 -74.7156 61 -74.3387 62 -74.3387 63 -74.3387 64 -74.3387 65 -75.6306 66 -75.6306 67 -75.1028 68 -75.1028 69 -75.3872 70 -75.3872 71 -75.3872 72 -75.3872 73 -74.9789 74 -74.9789 75 -74.9789 76 -74.9789 77 -75.0535 78 -75.0534 79 -75.0535 80 -75.0534 81 -75.2495 82 -75.2495 83 -75.2495 84 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1556778177 eV energy without entropy= -677.1556778177 energy(sigma->0) = -677.15567782 d Force = 0.8752578E-03[-0.371E-03, 0.212E-02] d Energy = 0.1104638E-02-0.229E-03 d Force = 0.4233199E+00[ 0.433E+00, 0.413E+00] d Ewald = 0.1973722E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2577910E-03 (-0.1586652E-01) number of electron 560.0000051 magnetization augmentation part 35.1224020 magnetization free energy = -0.677155931757E+03 energy without entropy= -0.677155931757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3387200E-03 (-0.3957866E-03) number of electron 560.0000051 magnetization augmentation part 35.1234253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8791 0.8791 free energy = -0.677156270477E+03 energy without entropy= -0.677156270477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2004115E-04 (-0.6596808E-05) number of electron 560.0000051 magnetization augmentation part 35.1237576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0232 1.9839 free energy = -0.677156250436E+03 energy without entropy= -0.677156250436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2173583E-05 (-0.6021528E-05) number of electron 560.0000051 magnetization augmentation part 35.1237576 magnetization free energy = -0.677156248262E+03 energy without entropy= -0.677156248262E+03 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6.30737 -0.009700 0.010919 0.011365 18.55660 1.62167 3.15500 0.009700 0.010919 -0.011365 8.52890 6.47479 3.21027 0.009700 -0.010919 -0.011365 10.64907 6.47479 6.36264 -0.009700 -0.010919 0.011365 19.12332 1.39282 6.43185 0.001611 0.033347 0.001045 20.11006 1.39282 3.03051 -0.001611 0.033347 -0.001045 10.08236 6.70364 3.08579 -0.001611 -0.033347 -0.001045 9.09561 6.70364 6.48712 0.001611 -0.033347 0.001045 3.83355 2.01932 3.17412 0.013208 0.022281 0.010226 15.34442 2.01932 6.39880 -0.013208 0.022281 -0.010226 25.37212 6.07714 6.34352 -0.013208 -0.022281 -0.010226 13.86125 6.07714 3.11884 0.013208 -0.022281 0.010226 22.91614 3.19080 2.67338 0.011571 0.003194 -0.000808 16.31724 3.19080 6.78899 -0.011571 0.003194 0.000808 6.28954 4.90565 6.84426 -0.011571 -0.003194 0.000808 12.88843 4.90565 2.72865 0.011571 -0.003194 -0.000808 13.16509 -0.00000 7.77537 0.027120 0.000000 -0.008175 6.01288 -0.00000 1.79754 -0.027120 -0.000000 0.008175 12.26949 -0.00000 9.10277 -0.010861 -0.000000 0.014365 6.90847 -0.00000 0.47015 0.010861 0.000000 -0.014365 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1562482620 eV energy without entropy= -677.1562482620 energy(sigma->0) = -677.15624826 d Force = 0.4880044E-03[ 0.441E-03, 0.535E-03] d Energy = 0.5704443E-03-0.824E-04 d Force =-0.3376952E+00[-0.337E+00,-0.338E+00] d Ewald = 0.1442091E+00-0.482E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000570 1 .order -0.000538 -0.000590 -0.000485 (g-gl).g = 0.836E-02 g.g = 0.773E-02 gl.gl = 0.364E-02 g(Force) = 0.754E-02 g(Stress)= 0.186E-03 ortho =-0.236E-03 gamma = 2.29728 trial = 0.08208 opt step = 0.32831 (harmonic = 0.46185) maximal distance =0.00945381 next E = -677.157338 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1361487E-02 (-0.1423532E+00) number of electron 560.0000050 magnetization augmentation part 35.1212325 magnetization free energy = -0.677154888948E+03 energy without entropy= -0.677154888948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2939850E-02 (-0.3471057E-02) number of electron 560.0000050 magnetization augmentation part 35.1243284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 0.8665 free energy = -0.677157828798E+03 energy without entropy= -0.677157828798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1953030E-03 (-0.5879128E-04) number of electron 560.0000050 magnetization augmentation part 35.1251798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 1.0190 1.9941 free energy = -0.677157633495E+03 energy without entropy= -0.677157633495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3685609E-04 (-0.5844229E-04) number of electron 560.0000050 magnetization augmentation part 35.1254349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.2116 0.9776 0.8802 free energy = -0.677157596639E+03 energy without entropy= -0.677157596639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4114059E-05 (-0.9066020E-05) number of electron 560.0000050 magnetization augmentation part 35.1254349 magnetization free energy = -0.677157600753E+03 energy without entropy= -0.677157600753E+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 -35.7067 2 -35.7067 3 -35.3220 4 -35.3220 5 -35.2882 6 -35.2882 7 -35.2882 8 -35.2882 9 -39.3593 10 -40.2917 11 -39.2360 12 -39.2360 13 -39.1729 14 -39.1729 15 -39.1729 16 -39.1729 17 -95.1397 18 -95.1397 19 -95.1397 20 -95.1397 21 -95.0154 22 -95.0154 23 -95.0154 24 -95.0154 25 -94.1624 26 -94.1624 27 -94.2237 28 -94.2237 29 -93.3956 30 -93.3956 31 -93.3956 32 -93.3956 33 -74.5803 34 -74.5803 35 -74.5803 36 -74.5803 37 -74.5683 38 -74.5683 39 -74.5683 40 -74.5683 41 -74.6696 42 -74.6696 43 -74.6696 44 -74.6696 45 -74.8036 46 -74.8036 47 -74.8036 48 -74.8036 49 -74.7574 50 -74.7574 51 -74.7574 52 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-.959E-13 0.421E-13 0.284E-13 0.213E-13 -.238E-13 0.355E-14 0.935E-11 0.951E-11 -.251E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42188 -0.00000 3.94999 0.004470 0.000000 -0.007289 5.75886 -0.00000 5.62558 -0.004470 -0.000000 0.007289 3.02614 -0.00000 9.12594 0.002029 -0.000000 0.003574 16.15460 -0.00000 0.44963 -0.002029 0.000000 -0.003574 23.14804 4.93603 8.06480 0.004851 0.001159 -0.000309 16.09003 4.93603 1.40216 -0.004851 0.001159 0.000309 6.06136 3.15791 1.45647 -0.004851 -0.001159 0.000309 13.11938 3.15791 8.11911 0.004851 -0.001159 -0.000309 9.59037 -0.00000 4.78779 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.57604 4.04697 4.81494 0.000000 -0.000000 0.000000 14.60470 4.04697 4.76063 0.000000 -0.000000 0.000000 19.85163 3.96524 2.30333 0.000778 -0.007115 -0.017443 19.38644 3.96524 7.16363 -0.000778 -0.007115 0.017443 9.35778 4.12871 7.21794 -0.000778 0.007115 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-0.015114 6.01375 -0.00000 1.79961 -0.031037 -0.000000 0.015114 12.27199 -0.00000 9.10300 -0.015017 -0.000000 0.011426 6.90875 -0.00000 0.47257 0.015017 0.000000 -0.011426 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1576007529 eV energy without entropy= -677.1576007529 energy(sigma->0) = -677.15760075 d Force = 0.1188282E-02[ 0.105E-02, 0.132E-02] d Energy = 0.1352491E-02-0.164E-03 d Force =-0.1005312E+01[-0.999E+00,-0.101E+01] d Ewald = 0.4411498E+00-0.145E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9863523E-02 (-0.5689263E+00) number of electron 560.0000052 magnetization augmentation part 35.1202605 magnetization free energy = -0.677147733115E+03 energy without entropy= -0.677147733115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1177250E-01 (-0.1385050E-01) number of electron 560.0000052 magnetization augmentation part 35.1264862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 0.8640 free energy = -0.677159505618E+03 energy without entropy= -0.677159505618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7714671E-03 (-0.2293786E-03) number of electron 560.0000052 magnetization augmentation part 35.1279204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 1.0180 2.0132 free energy = -0.677158734151E+03 energy without entropy= -0.677158734151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1566949E-03 (-0.2298911E-03) number of electron 560.0000052 magnetization augmentation part 35.1282360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.2184 0.9902 0.8733 free energy = -0.677158577456E+03 energy without entropy= -0.677158577456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1579258E-04 (-0.3608570E-04) number of electron 560.0000052 magnetization augmentation part 35.1277521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.3666 1.0797 1.0797 0.8279 free energy = -0.677158593249E+03 energy without entropy= -0.677158593249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2115208E-05 (-0.8732571E-05) number of electron 560.0000052 magnetization augmentation part 35.1277521 magnetization free energy = -0.677158591133E+03 energy without entropy= -0.677158591133E+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 -35.7069 2 -35.7069 3 -35.3161 4 -35.3161 5 -35.2808 6 -35.2808 7 -35.2808 8 -35.2808 9 -39.3682 10 -40.2999 11 -39.2257 12 -39.2258 13 -39.1682 14 -39.1682 15 -39.1682 16 -39.1682 17 -95.1400 18 -95.1400 19 -95.1400 20 -95.1400 21 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6.40207 -0.018417 0.018774 -0.010355 25.38367 6.07247 6.34970 -0.018417 -0.018774 -0.010355 13.86379 6.07247 3.12645 0.018417 -0.018774 0.010355 22.92148 3.18665 2.68352 0.006413 0.015381 -0.006385 16.32598 3.18665 6.79263 -0.006413 0.015381 0.006385 6.29540 4.90228 6.84500 -0.006413 -0.015381 0.006385 12.89090 4.90228 2.73589 0.006413 -0.015381 -0.006385 13.17081 -0.00000 7.77714 0.037518 0.000000 -0.028597 6.01549 -0.00000 1.80375 -0.037518 -0.000000 0.028597 12.27698 -0.00000 9.10348 -0.023491 -0.000000 0.004171 6.90931 -0.00000 0.47741 0.023491 0.000000 -0.004171 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1585911334 eV energy without entropy= -677.1585911334 energy(sigma->0) = -677.15859113 d Force = 0.1340335E-02[ 0.573E-03, 0.211E-02] d Energy = 0.9903805E-03 0.350E-03 d Force =-0.1975424E+01[-0.195E+01,-0.200E+01] d Ewald = 0.9207837E+00-0.290E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8729696E-03 (-0.1179188E+00) number of electron 560.0000054 magnetization augmentation part 35.1284400 magnetization free energy = -0.677157720279E+03 energy without entropy= -0.677157720279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2554236E-02 (-0.2910696E-02) number of electron 560.0000054 magnetization augmentation part 35.1285265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 0.8610 free energy = -0.677160274515E+03 energy without entropy= -0.677160274515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1337782E-03 (-0.4741194E-04) number of electron 560.0000054 magnetization augmentation part 35.1285677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 1.0477 1.8630 free energy = -0.677160140737E+03 energy without entropy= -0.677160140737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2160794E-04 (-0.4142108E-04) number of electron 560.0000054 magnetization augmentation part 35.1290085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 2.1795 1.0182 0.8410 free energy = -0.677160119129E+03 energy without entropy= -0.677160119129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5221911E-05 (-0.6619515E-05) number of electron 560.0000054 magnetization augmentation part 35.1290085 magnetization free energy = -0.677160124351E+03 energy without entropy= -0.677160124351E+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 -35.7063 2 -35.7063 3 -35.3117 4 -35.3117 5 -35.2789 6 -35.2789 7 -35.2789 8 -35.2789 9 -39.3622 10 -40.2973 11 -39.2288 12 -39.2288 13 -39.1697 14 -39.1697 15 -39.1697 16 -39.1697 17 -95.1389 18 -95.1389 19 -95.1389 20 -95.1389 21 -95.0101 22 -95.0101 23 -95.0101 24 -95.0101 25 -94.1634 26 -94.1634 27 -94.2308 28 -94.2308 29 -93.3889 30 -93.3889 31 -93.3889 32 -93.3889 33 -74.5733 34 -74.5733 35 -74.5733 36 -74.5733 37 -74.5701 38 -74.5701 39 -74.5701 40 -74.5701 41 -74.6644 42 -74.6644 43 -74.6644 44 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----------------------------------------------------------------------------------------------- 0.241E-11 -.419E-10 -.881E-10 -.146E-12 -.144E-12 0.711E-12 -.799E-14 0.189E-13 -.355E-14 0.432E-11 -.220E-10 0.996E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42351 -0.00000 3.94928 0.007091 0.000000 -0.006908 5.76470 -0.00000 5.63412 -0.007091 -0.000000 0.006908 3.03002 -0.00000 9.13771 0.008208 -0.000000 0.008566 16.15820 -0.00000 0.44569 -0.008208 0.000000 -0.008566 23.15662 4.93022 8.07009 0.006369 0.001382 0.002607 16.09395 4.93022 1.41018 -0.006369 0.001382 -0.002607 6.06277 3.15716 1.46174 -0.006369 -0.001382 -0.002607 13.12544 3.15716 8.12165 0.006369 -0.001382 0.002607 9.59411 -0.00000 4.79170 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.57852 4.04369 4.81748 -0.000000 0.000000 0.000000 14.60970 4.04369 4.76592 -0.000000 0.000000 0.000000 19.85725 3.96136 2.30930 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1.77981 1.20921 -0.002497 -0.015397 -0.003055 20.62463 3.70334 8.80296 -0.006242 0.004165 -0.020119 18.62594 3.70334 0.67731 0.006242 0.004165 0.020119 8.59476 4.38405 0.72887 0.006242 -0.004165 0.020119 10.59345 4.38405 8.85452 -0.006242 -0.004165 -0.020119 21.11715 4.22503 3.96197 0.003977 -0.015589 0.017123 18.13343 4.22503 5.51831 -0.003977 -0.015589 -0.017123 8.10225 3.86236 5.56987 -0.003977 0.015589 -0.017123 11.08597 3.86236 4.01353 0.003977 0.015589 0.017123 20.98250 5.02218 6.25507 0.026881 -0.000744 -0.017742 18.26807 5.02218 3.22520 -0.026881 -0.000744 0.017742 8.23689 3.06521 3.27676 -0.026881 0.000744 0.017742 10.95132 3.06521 6.30664 0.026881 0.000744 -0.017742 21.08428 6.62230 4.39002 -0.002212 0.044115 -0.011938 18.16629 6.62230 5.09025 0.002212 0.044115 0.011938 8.13512 1.46509 5.14181 0.002212 -0.044115 0.011938 11.05310 1.46509 4.44158 -0.002212 -0.044115 -0.011938 20.63833 1.34626 9.47682 0.007537 -0.048810 -0.005176 18.61225 1.34626 0.00346 -0.007537 -0.048810 0.005176 8.58107 6.74112 0.05502 -0.007537 0.048810 0.005176 10.60715 6.74112 9.52838 0.007537 0.048810 -0.005176 21.58672 3.10017 1.47061 0.022362 -0.007733 0.020075 17.66385 3.10017 8.00967 -0.022362 -0.007733 -0.020075 7.63267 4.98722 8.06123 -0.022362 0.007733 -0.020075 11.55555 4.98722 1.52217 0.022362 0.007733 0.020075 23.02517 5.34702 4.98901 -0.036401 0.007866 0.018915 16.22540 5.34702 4.49127 0.036401 0.007866 -0.018915 6.19422 2.74037 4.54283 0.036401 -0.007866 -0.018915 12.99399 2.74037 5.04057 -0.036401 -0.007866 0.018915 3.44013 2.68835 0.12562 -0.002894 -0.018164 0.005689 15.74808 2.68835 9.45778 0.002894 -0.018164 -0.005689 25.77926 5.39903 9.40622 0.002894 0.018164 -0.005689 13.47131 5.39903 0.07406 -0.002894 0.018164 0.005689 1.11401 -0.00000 3.21870 0.006651 -0.000000 0.038053 18.07421 -0.00000 6.36470 -0.006651 0.000000 -0.038053 10.01079 -0.00000 6.79847 -0.011419 -0.000000 0.008129 9.17743 -0.00000 2.78493 0.011419 0.000000 -0.008129 3.76811 2.77034 6.26411 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0.000919 20.66381 6.28608 2.50564 -0.006249 -0.017212 0.008950 18.58676 6.28608 6.97463 0.006249 -0.017212 -0.008950 8.55558 1.80131 7.02619 0.006249 0.017212 -0.008950 10.63263 1.80131 2.55720 -0.006249 0.017212 0.008950 20.68619 1.60939 6.33978 0.014629 0.006118 0.006903 18.56439 1.60939 3.14049 -0.014629 0.006118 -0.006903 8.53321 6.47800 3.19205 -0.014629 -0.006118 -0.006903 10.65501 6.47800 6.39134 0.014629 -0.006118 0.006903 19.12936 1.39196 6.42875 -0.011528 0.017642 -0.000971 20.12122 1.39196 3.05153 0.011528 0.017642 0.000971 10.09004 6.69543 3.10309 0.011528 -0.017642 0.000971 9.09818 6.69543 6.48031 -0.011528 -0.017642 -0.000971 3.83319 2.01597 3.18035 0.018098 0.005886 0.007037 15.35503 2.01597 6.40305 -0.018098 0.005886 -0.007037 25.38621 6.07141 6.35148 -0.018098 -0.005886 -0.007037 13.86437 6.07141 3.12879 0.018098 -0.005886 0.007037 22.92254 3.18585 2.68639 -0.004390 0.017469 -0.014136 16.32804 3.18585 6.79388 0.004390 0.017469 0.014136 6.29686 4.90154 6.84544 0.004390 -0.017469 0.014136 12.89136 4.90154 2.73795 -0.004390 -0.017469 -0.014136 13.17250 -0.00000 7.77754 0.022785 0.000000 -0.024110 6.01572 -0.00000 1.80585 -0.022785 -0.000000 0.024110 12.27860 -0.00000 9.10393 -0.023636 -0.000000 0.014864 6.90962 -0.00000 0.47947 0.023636 0.000000 -0.014864 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1601243512 eV energy without entropy= -677.1601243512 energy(sigma->0) = -677.16012435 d Force = 0.1706890E-02[ 0.134E-02, 0.208E-02] d Energy = 0.1533218E-02 0.174E-03 d Force =-0.7010092E-01[-0.671E-01,-0.731E-01] d Ewald = 0.4755309E+00-0.546E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001533 1 .order -0.001535 -0.001891 -0.001178 (g-gl).g = 0.808E-02 g.g = 0.943E-02 gl.gl = 0.773E-02 g(Force) = 0.895E-02 g(Stress)= 0.481E-03 ortho =-0.174E-03 gamma = 1.04463 trial = 0.20452 opt step = 0.54234 (harmonic = 0.54234) maximal distance =0.01779724 next E = -677.161098 (d E = -0.00251) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5436660E-02 (-0.3214018E+00) number of electron 560.0000058 magnetization augmentation part 35.1306760 magnetization free energy = -0.677154682469E+03 energy without entropy= -0.677154682469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.6891311E-02 (-0.7873235E-02) number of electron 560.0000058 magnetization augmentation part 35.1309269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8607 0.8607 free energy = -0.677161573780E+03 energy without entropy= -0.677161573780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3778661E-03 (-0.1282442E-03) number of electron 560.0000058 magnetization augmentation part 35.1308930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 1.0483 1.8542 free energy = -0.677161195914E+03 energy without entropy= -0.677161195914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7155503E-04 (-0.1134149E-03) number of electron 560.0000058 magnetization augmentation part 35.1315689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.1709 1.0181 0.8389 free energy = -0.677161124359E+03 energy without entropy= -0.677161124359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1340302E-04 (-0.1813255E-04) number of electron 560.0000058 magnetization augmentation part 35.1314842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 2.3988 1.0599 1.0599 0.8113 free energy = -0.677161137762E+03 energy without entropy= -0.677161137762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7954077E-07 (-0.4331690E-05) number of electron 560.0000058 magnetization augmentation part 35.1314842 magnetization free energy = -0.677161137682E+03 energy without entropy= -0.677161137682E+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 -35.7053 2 -35.7053 3 -35.3046 4 -35.3046 5 -35.2771 6 -35.2771 7 -35.2771 8 -35.2771 9 -39.3497 10 -40.2920 11 -39.2349 12 -39.2349 13 -39.1720 14 -39.1720 15 -39.1720 16 -39.1720 17 -95.1374 18 -95.1374 19 -95.1374 20 -95.1374 21 -95.0104 22 -95.0104 23 -95.0104 24 -95.0104 25 -94.1650 26 -94.1650 27 -94.2334 28 -94.2334 29 -93.3864 30 -93.3865 31 -93.3864 32 -93.3865 33 -74.5781 34 -74.5781 35 -74.5781 36 -74.5781 37 -74.5708 38 -74.5708 39 -74.5708 40 -74.5708 41 -74.6610 42 -74.6610 43 -74.6610 44 -74.6610 45 -74.7988 46 -74.7988 47 -74.7988 48 -74.7988 49 -74.7550 50 -74.7550 51 -74.7550 52 -74.7550 53 -74.6392 54 -74.6392 55 -74.6392 56 -74.6392 57 -74.7125 58 -74.7125 59 -74.7125 60 -74.7125 61 -74.3176 62 -74.3176 63 -74.3176 64 -74.3176 65 -75.6145 66 -75.6145 67 -75.0905 68 -75.0905 69 -75.3913 70 -75.3913 71 -75.3913 72 -75.3913 73 -74.9862 74 -74.9862 75 -74.9862 76 -74.9862 77 -75.0680 78 -75.0680 79 -75.0680 80 -75.0680 81 -75.2424 82 -75.2424 83 -75.2424 84 -75.2424 85 -75.2229 86 -75.2229 87 -39.1084 88 -39.1084 89 -38.8620 90 -38.8620 91 -38.1057 92 -38.1057 93 -39.1643 94 -39.1643 95 -38.4262 96 -38.4261 97 -38.4262 98 -38.4261 99 -39.0452 100 -39.0452 101 -39.0452 102 -39.0452 103 -38.3468 104 -38.3467 105 -38.3468 106 -38.3467 107 -38.6875 108 -38.6875 109 -38.6875 110 -38.6875 111 -38.8589 112 -38.8588 113 -38.8589 114 -38.8588 115 -38.4333 116 -38.4334 117 -38.4333 118 -38.4334 119 -38.7788 120 -38.7788 121 -38.7788 122 -38.7788 123 -38.4579 124 -38.4580 125 -38.4579 126 -38.4580 127 -38.7522 128 -38.7522 129 -38.8375 130 -38.8375 E-fermi : -0.3040 XC(G=0): -8.3896 alpha+bet : -7.5000 Fermi energy: -0.3040071547 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- 13.42403 -0.00000 3.94891 0.005969 0.000000 -0.007376 5.76736 -0.00000 5.63862 -0.005969 -0.000000 0.007376 3.03192 -0.00000 9.14395 0.010164 -0.000000 0.011709 16.15947 -0.00000 0.44359 -0.010164 0.000000 -0.011709 23.16031 4.92778 8.07292 0.007206 0.001648 0.005056 16.09540 4.92778 1.41417 -0.007206 0.001648 -0.005056 6.06324 3.15706 1.46440 -0.007206 -0.001648 -0.005056 13.12815 3.15706 8.12314 0.007206 -0.001648 0.005056 9.59570 -0.00000 4.79377 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.57962 4.04242 4.81888 0.000000 -0.000000 -0.000000 14.61178 4.04242 4.76866 0.000000 -0.000000 -0.000000 19.85945 3.95966 2.31199 -0.007379 -0.007738 -0.018246 19.39627 3.95966 7.17510 0.007379 -0.007738 0.018246 9.36411 4.12518 7.22533 0.007379 0.007738 0.018246 9.82729 4.12518 2.36221 -0.007379 0.007738 -0.018246 21.53762 5.27512 4.90449 -0.048996 0.027599 0.003990 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0.002429 -0.009937 21.11937 4.22208 3.96583 0.003562 -0.010953 0.014362 18.13635 4.22208 5.52126 -0.003562 -0.010953 -0.014362 8.10419 3.86276 5.57149 -0.003562 0.010953 -0.014362 11.08721 3.86276 4.01605 0.003562 0.010953 0.014362 20.98619 5.01970 6.25874 0.020111 -0.004451 -0.013335 18.26953 5.01970 3.22835 -0.020111 -0.004451 0.013335 8.23737 3.06514 3.27857 -0.020111 0.004451 0.013335 10.95403 3.06514 6.30897 0.020111 0.004451 -0.013335 21.08696 6.62046 4.39356 0.008526 0.007139 -0.008071 18.16876 6.62046 5.09352 -0.008526 0.007139 0.008071 8.13660 1.46438 5.14375 -0.008526 -0.007139 0.008071 11.05480 1.46438 4.44379 0.008526 -0.007139 -0.008071 20.64252 1.34506 9.48373 0.004926 -0.022226 -0.005353 18.61319 1.34506 0.00335 -0.004926 -0.022226 0.005353 8.58103 6.73978 0.05358 -0.004926 0.022226 0.005353 10.61036 6.73978 9.53396 0.004926 0.022226 -0.005353 21.59002 3.10080 1.47416 0.008763 -0.001330 0.023672 17.66570 3.10080 8.01293 -0.008763 -0.001330 -0.023672 7.63354 4.98404 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6.91013 -0.00000 0.48286 0.024005 0.000000 -0.030805 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1611376822 eV energy without entropy= -677.1611376822 energy(sigma->0) = -677.16113768 d Force = 0.1246922E-02[ 0.288E-03, 0.221E-02] d Energy = 0.1013331E-02 0.234E-03 d Force =-0.1029800E+00[-0.947E-01,-0.111E+00] d Ewald = 0.8009113E+00-0.904E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1125142E-03 (-0.6997855E-01) number of electron 560.0000060 magnetization augmentation part 35.1343189 magnetization free energy = -0.677161025248E+03 energy without entropy= -0.677161025248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1463508E-02 (-0.1741928E-02) number of electron 560.0000060 magnetization augmentation part 35.1281243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 0.9054 free energy = -0.677162488755E+03 energy without entropy= -0.677162488755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8233330E-04 (-0.2943325E-04) number of electron 560.0000060 magnetization augmentation part 35.1269253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 1.0415 1.9649 free energy = -0.677162406422E+03 energy without entropy= -0.677162406422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9428026E-05 (-0.2490984E-04) number of electron 560.0000060 magnetization augmentation part 35.1277498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.2040 1.0111 0.8539 free energy = -0.677162396994E+03 energy without entropy= -0.677162396994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1195331E-05 (-0.3855380E-05) number of electron 560.0000060 magnetization augmentation part 35.1277498 magnetization free energy = -0.677162398189E+03 energy without entropy= -0.677162398189E+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 -35.7054 2 -35.7054 3 -35.3032 4 -35.3032 5 -35.2784 6 -35.2784 7 -35.2784 8 -35.2784 9 -39.3527 10 -40.2907 11 -39.2351 12 -39.2351 13 -39.1747 14 -39.1747 15 -39.1747 16 -39.1747 17 -95.1385 18 -95.1385 19 -95.1385 20 -95.1385 21 -95.0130 22 -95.0130 23 -95.0130 24 -95.0130 25 -94.1659 26 -94.1659 27 -94.2336 28 -94.2336 29 -93.3867 30 -93.3867 31 -93.3867 32 -93.3867 33 -74.5816 34 -74.5816 35 -74.5816 36 -74.5816 37 -74.5705 38 -74.5705 39 -74.5705 40 -74.5705 41 -74.6647 42 -74.6647 43 -74.6647 44 -74.6647 45 -74.8034 46 -74.8034 47 -74.8034 48 -74.8034 49 -74.7553 50 -74.7553 51 -74.7553 52 -74.7553 53 -74.6382 54 -74.6382 55 -74.6382 56 -74.6382 57 -74.7094 58 -74.7094 59 -74.7094 60 -74.7094 61 -74.3230 62 -74.3230 63 -74.3230 64 -74.3230 65 -75.6157 66 -75.6157 67 -75.0919 68 -75.0919 69 -75.3906 70 -75.3906 71 -75.3906 72 -75.3906 73 -74.9873 74 -74.9874 75 -74.9873 76 -74.9874 77 -75.0691 78 -75.0691 79 -75.0691 80 -75.0691 81 -75.2402 82 -75.2402 83 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5.01903 3.22987 -0.004655 -0.003037 -0.000162 8.23751 3.06550 3.27964 -0.004655 0.003037 -0.000162 10.95576 3.06550 6.31007 0.004655 0.003037 0.000162 21.08886 6.62040 4.39502 0.004375 -0.002013 -0.007429 18.17024 6.62040 5.09515 -0.004375 -0.002013 0.007429 8.13733 1.46412 5.14492 -0.004375 0.002013 0.007429 11.05595 1.46412 4.44479 0.004375 0.002013 -0.007429 20.64498 1.34436 9.48708 0.010013 0.002603 -0.003205 18.61412 1.34436 0.00309 -0.010013 0.002603 0.003205 8.58121 6.74017 0.05286 -0.010013 -0.002603 0.003205 10.61207 6.74017 9.53685 0.010013 -0.002603 -0.003205 21.59226 3.10140 1.47585 0.011893 -0.005436 -0.000146 17.66683 3.10140 8.01432 -0.011893 -0.005436 0.000146 7.63392 4.98312 8.06409 -0.011893 0.005436 0.000146 11.55935 4.98312 1.52562 0.011893 0.005436 -0.000146 23.02858 5.34412 4.99365 0.015942 0.006044 0.015213 16.23052 5.34412 4.49652 -0.015942 0.006044 -0.015213 6.19761 2.74040 4.54629 -0.015942 -0.006044 -0.015213 12.99566 2.74040 5.04342 0.015942 -0.006044 0.015213 3.44071 2.68805 0.12668 -0.000098 -0.010402 0.000974 15.75256 2.68805 9.46303 0.000098 -0.010402 -0.000974 25.78547 5.39647 9.41326 0.000098 0.010402 -0.000974 13.47362 5.39647 0.07691 -0.000098 0.010402 0.000974 1.11842 -0.00000 3.23613 -0.009676 0.000000 -0.005601 18.07485 -0.00000 6.35358 0.009676 -0.000000 0.005601 10.01510 -0.00000 6.80117 0.003408 -0.000000 0.022139 9.17817 -0.00000 2.78854 -0.003408 0.000000 -0.022139 3.77243 2.76911 6.26851 0.001154 -0.026154 0.016965 15.42084 2.76911 3.32121 -0.001154 -0.026154 -0.016965 25.45375 5.31541 3.27144 -0.001154 0.026154 -0.016965 13.80534 5.31541 6.21874 0.001154 0.026154 0.016965 20.56653 5.82559 1.64395 -0.018653 0.005255 -0.007583 18.69257 5.82559 7.84623 0.018653 0.005255 0.007583 8.65965 2.25894 7.89600 0.018653 -0.005255 0.007583 10.53362 2.25894 1.69372 -0.018653 -0.005255 -0.007583 19.84402 2.08141 6.46307 0.004531 0.003583 -0.010999 19.41507 2.08141 3.02710 -0.004531 0.003583 0.010999 9.38216 6.00312 3.07687 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14.42530 5.64336 6.94203 0.017649 -0.026886 0.015341 3.17883 2.00994 6.06849 -0.016085 0.000135 -0.004197 16.01444 2.00994 3.52123 0.016085 0.000135 0.004197 26.04736 6.07458 3.47146 0.016085 -0.000135 0.004197 13.21174 6.07458 6.01872 -0.016085 -0.000135 -0.004197 21.48762 5.80755 1.28147 0.012507 -0.001496 -0.000272 17.77148 5.80755 8.20871 -0.012507 -0.001496 0.000272 7.73857 2.27697 8.25848 -0.012507 0.001496 0.000272 11.45470 2.27697 1.33124 0.012507 0.001496 -0.000272 20.66897 6.28236 2.51033 0.000159 -0.006326 0.021313 18.59012 6.28236 6.97984 -0.000159 -0.006326 -0.021313 8.55721 1.80216 7.02961 -0.000159 0.006326 -0.021313 10.63606 1.80216 2.56010 0.000159 0.006326 0.021313 20.69130 1.60335 6.35778 0.009426 0.002899 0.005765 18.56780 1.60335 3.13239 -0.009426 0.002899 -0.005765 8.53489 6.48117 3.18216 -0.009426 -0.002899 -0.005765 10.65839 6.48117 6.40755 0.009426 -0.002899 0.005765 19.13181 1.39235 6.42734 -0.020122 -0.005825 -0.004655 20.12728 1.39235 3.06283 0.020122 -0.005825 0.004655 10.09437 6.69217 3.11260 0.020122 0.005825 0.004655 9.09890 6.69217 6.47711 -0.020122 0.005825 -0.004655 3.83344 2.01481 3.18420 0.013979 -0.006768 0.001261 15.35983 2.01481 6.40551 -0.013979 -0.006768 -0.001261 25.39274 6.06971 6.35574 -0.013979 0.006768 -0.001261 13.86635 6.06971 3.13443 0.013979 0.006768 0.001261 22.92543 3.18453 2.69277 -0.007682 0.015054 -0.019077 16.33366 3.18453 6.79740 0.007682 0.015054 0.019077 6.30075 4.89999 6.84717 0.007682 -0.015054 0.019077 12.89252 4.89999 2.74254 -0.007682 -0.015054 -0.019077 13.17680 -0.00000 7.77855 0.008784 0.000000 -0.014958 6.01648 -0.00000 1.81116 -0.008784 -0.000000 0.014958 12.28239 -0.00000 9.10579 -0.018439 -0.000000 0.015907 6.91088 -0.00000 0.48393 0.018439 0.000000 -0.015907 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1623981892 eV energy without entropy= -677.1623981892 energy(sigma->0) = -677.16239819 d Force = 0.1215636E-02[ 0.911E-03, 0.152E-02] d Energy = 0.1260507E-02-0.449E-04 d Force = 0.1961637E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.9244244E+00 0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001261 1 .order -0.001238 -0.001568 -0.000908 (g-gl).g = 0.536E-02 g.g = 0.568E-02 gl.gl = 0.943E-02 g(Force) = 0.510E-02 g(Stress)= 0.581E-03 ortho = 0.142E-03 gamma = 0.56821 trial = 0.27209 opt step = 0.64595 (harmonic = 0.64595) maximal distance =0.01230107 next E = -677.162999 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1907485E-02 (-0.1319799E+00) number of electron 560.0000064 magnetization augmentation part 35.1321442 magnetization free energy = -0.677160489509E+03 energy without entropy= -0.677160489509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2742942E-02 (-0.3265156E-02) number of electron 560.0000064 magnetization augmentation part 35.1237137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 0.9025 free energy = -0.677163232451E+03 energy without entropy= -0.677163232451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1622461E-03 (-0.5488434E-04) number of electron 560.0000064 magnetization augmentation part 35.1221074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 1.0398 1.9667 free energy = -0.677163070205E+03 energy without entropy= -0.677163070205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2173994E-04 (-0.4820563E-04) number of electron 560.0000064 magnetization augmentation part 35.1232321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 2.1964 1.0112 0.8480 free energy = -0.677163048465E+03 energy without entropy= -0.677163048465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2549714E-05 (-0.7474554E-05) number of electron 560.0000064 magnetization augmentation part 35.1232321 magnetization free energy = -0.677163051015E+03 energy without entropy= -0.677163051015E+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 -35.7058 2 -35.7058 3 -35.3020 4 -35.3020 5 -35.2807 6 -35.2807 7 -35.2807 8 -35.2807 9 -39.3578 10 -40.2891 11 -39.2347 12 -39.2347 13 -39.1785 14 -39.1785 15 -39.1785 16 -39.1785 17 -95.1402 18 -95.1402 19 -95.1402 20 -95.1402 21 -95.0169 22 -95.0169 23 -95.0169 24 -95.0169 25 -94.1672 26 -94.1672 27 -94.2337 28 -94.2337 29 -93.3875 30 -93.3875 31 -93.3875 32 -93.3875 33 -74.5871 34 -74.5871 35 -74.5871 36 -74.5871 37 -74.5712 38 -74.5712 39 -74.5712 40 -74.5712 41 -74.6699 42 -74.6699 43 -74.6699 44 -74.6699 45 -74.8096 46 -74.8096 47 -74.8096 48 -74.8096 49 -74.7550 50 -74.7550 51 -74.7550 52 -74.7550 53 -74.6377 54 -74.6377 55 -74.6377 56 -74.6377 57 -74.7044 58 -74.7044 59 -74.7044 60 -74.7044 61 -74.3306 62 -74.3306 63 -74.3306 64 -74.3306 65 -75.6149 66 -75.6149 67 -75.0946 68 -75.0946 69 -75.3892 70 -75.3892 71 -75.3892 72 -75.3892 73 -74.9890 74 -74.9890 75 -74.9890 76 -74.9890 77 -75.0699 78 -75.0699 79 -75.0699 80 -75.0699 81 -75.2367 82 -75.2367 83 -75.2367 84 -75.2367 85 -75.2247 86 -75.2247 87 -39.1018 88 -39.1018 89 -38.8682 90 -38.8682 91 -38.1098 92 -38.1098 93 -39.1780 94 -39.1780 95 -38.4212 96 -38.4211 97 -38.4212 98 -38.4211 99 -39.0436 100 -39.0436 101 -39.0436 102 -39.0436 103 -38.3479 104 -38.3478 105 -38.3479 106 -38.3478 107 -38.6736 108 -38.6736 109 -38.6736 110 -38.6736 111 -38.8563 112 -38.8562 113 -38.8563 114 -38.8562 115 -38.4271 116 -38.4272 117 -38.4271 118 -38.4272 119 -38.7696 120 -38.7696 121 -38.7696 122 -38.7696 123 -38.4415 124 -38.4416 125 -38.4415 126 -38.4416 127 -38.7637 128 -38.7637 129 -38.8310 130 -38.8310 E-fermi : -0.3101 XC(G=0): -8.3881 alpha+bet : -7.4969 Fermi energy: -0.3100676423 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4214 2.00000 2 -28.4214 2.00000 3 -28.0372 2.00000 4 -28.0370 2.00000 5 -28.0047 2.00000 6 -28.0045 2.00000 7 -27.9995 2.00000 8 -27.9994 2.00000 9 -23.5172 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6.91191 -0.00000 0.48540 0.010787 -0.000000 0.004768 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1630510145 eV energy without entropy= -677.1630510145 energy(sigma->0) = -677.16305101 d Force = 0.6776817E-03[ 0.103E-03, 0.125E-02] d Energy = 0.6528253E-03 0.249E-04 d Force = 0.2699795E+01[ 0.270E+01, 0.270E+01] d Ewald = 0.1275042E+01 0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2255660E-03 (-0.6212872E-01) number of electron 560.0000065 magnetization augmentation part 35.1289514 magnetization free energy = -0.677162822899E+03 energy without entropy= -0.677162822899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1299968E-02 (-0.1580844E-02) number of electron 560.0000065 magnetization augmentation part 35.1223239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 0.9029 free energy = -0.677164122867E+03 energy without entropy= -0.677164122867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7744350E-04 (-0.2591674E-04) number of electron 560.0000065 magnetization augmentation part 35.1218270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 1.0577 1.8843 free energy = -0.677164045423E+03 energy without entropy= -0.677164045423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1304169E-04 (-0.2258002E-04) number of electron 560.0000065 magnetization augmentation part 35.1230572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.1530 1.0247 0.8518 free energy = -0.677164032382E+03 energy without entropy= -0.677164032382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6854680E-06 (-0.3539574E-05) number of electron 560.0000065 magnetization augmentation part 35.1230572 magnetization free energy = -0.677164033067E+03 energy without entropy= -0.677164033067E+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 -35.7064 2 -35.7064 3 -35.3008 4 -35.3008 5 -35.2798 6 -35.2798 7 -35.2798 8 -35.2798 9 -39.3615 10 -40.3003 11 -39.2366 12 -39.2366 13 -39.1821 14 -39.1821 15 -39.1821 16 -39.1821 17 -95.1407 18 -95.1407 19 -95.1407 20 -95.1407 21 -95.0183 22 -95.0183 23 -95.0183 24 -95.0183 25 -94.1687 26 -94.1687 27 -94.2364 28 -94.2364 29 -93.3867 30 -93.3867 31 -93.3867 32 -93.3867 33 -74.5899 34 -74.5899 35 -74.5899 36 -74.5899 37 -74.5746 38 -74.5746 39 -74.5746 40 -74.5746 41 -74.6641 42 -74.6641 43 -74.6641 44 -74.6641 45 -74.8138 46 -74.8138 47 -74.8138 48 -74.8138 49 -74.7649 50 -74.7649 51 -74.7649 52 -74.7649 53 -74.6418 54 -74.6418 55 -74.6418 56 -74.6418 57 -74.7044 58 -74.7045 59 -74.7044 60 -74.7045 61 -74.3236 62 -74.3236 63 -74.3236 64 -74.3236 65 -75.6150 66 -75.6150 67 -75.0949 68 -75.0949 69 -75.3880 70 -75.3880 71 -75.3880 72 -75.3880 73 -74.9903 74 -74.9903 75 -74.9903 76 -74.9903 77 -75.0722 78 -75.0722 79 -75.0722 80 -75.0722 81 -75.2361 82 -75.2361 83 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0.004812 3.44130 2.68796 0.12721 -0.004429 -0.007359 -0.004480 15.75567 2.68796 9.46618 0.004429 -0.007359 0.004480 25.79027 5.39600 9.41686 0.004429 0.007359 0.004480 13.47591 5.39600 0.07789 -0.004429 0.007359 -0.004480 1.12106 -0.00000 3.24881 -0.011477 -0.000000 0.003138 18.07591 -0.00000 6.34458 0.011477 0.000000 -0.003138 10.01825 -0.00000 6.80358 -0.015429 0.000000 -0.008071 9.17872 -0.00000 2.78982 0.015429 -0.000000 0.008071 3.77528 2.76776 6.27250 0.003885 -0.004228 0.002268 15.42169 2.76776 3.32089 -0.003885 -0.004228 -0.002268 25.45629 5.31620 3.27157 -0.003885 0.004228 -0.002268 13.80989 5.31620 6.22318 0.003885 0.004228 0.002268 20.56987 5.82491 1.64546 0.006074 0.014564 0.003391 18.69631 5.82491 7.84929 -0.006074 0.014564 -0.003391 8.66170 2.25905 7.89861 -0.006074 -0.014564 -0.003391 10.53526 2.25905 1.69478 0.006074 -0.014564 0.003391 19.84828 2.07922 6.46813 -0.009487 -0.006830 -0.009675 19.41791 2.07922 3.02662 0.009487 -0.006830 0.009675 9.38330 6.00474 3.07594 0.009487 0.006830 0.009675 9.81367 6.00474 6.51745 -0.009487 0.006830 -0.009675 3.69569 2.98776 3.28974 -0.008494 -0.002016 0.000548 15.50127 2.98776 6.30365 0.008494 -0.002016 -0.000548 25.53588 5.09620 6.25433 0.008494 0.002016 -0.000548 13.73030 5.09620 3.24042 -0.008494 0.002016 0.000548 12.25342 -0.00000 8.12569 0.010631 -0.000000 0.004337 6.94354 -0.00000 1.46770 -0.010631 0.000000 -0.004337 1.96825 -0.00000 2.74181 0.001336 -0.000000 0.020580 17.22872 -0.00000 6.85158 -0.001336 0.000000 -0.020580 1.44252 -0.00000 4.19212 -0.018597 -0.000000 0.013618 17.75444 -0.00000 5.40127 0.018597 0.000000 -0.013618 10.92656 -0.00000 7.23076 0.003549 0.000000 -0.000900 8.27041 -0.00000 2.36263 -0.003549 -0.000000 0.000900 9.41454 -0.00000 7.56619 -0.013334 0.000000 -0.000921 9.78243 -0.00000 2.02720 0.013334 -0.000000 0.000921 4.39603 2.44179 6.99596 0.007538 0.013448 0.011668 14.80093 2.44179 2.59743 -0.007538 0.013448 -0.011668 24.83554 5.64218 2.54811 -0.007538 -0.013448 -0.011668 14.43064 5.64218 6.94664 0.007538 -0.013448 0.011668 3.18022 2.00973 6.07236 -0.005177 -0.002965 0.008871 16.01675 2.00973 3.52103 0.005177 -0.002965 -0.008871 26.05135 6.07423 3.47171 0.005177 0.002965 -0.008871 13.21483 6.07423 6.02304 -0.005177 0.002965 0.008871 21.49094 5.80789 1.28093 -0.012255 -0.001228 0.014455 17.77525 5.80789 8.21381 0.012255 -0.001228 -0.014455 7.74064 2.27607 8.26313 0.012255 0.001228 -0.014455 11.45633 2.27607 1.33026 -0.012255 0.001228 0.014455 20.67341 6.28057 2.51294 0.000421 -0.015029 -0.001637 18.59277 6.28057 6.98181 -0.000421 -0.015029 0.001637 8.55816 1.80339 7.03113 -0.000421 0.015029 0.001637 10.63881 1.80339 2.56226 0.000421 0.015029 -0.001637 20.69570 1.59934 6.36988 -0.005928 0.003205 0.005070 18.57048 1.59934 3.12486 0.005928 0.003205 -0.005070 8.53587 6.48462 3.17419 0.005928 -0.003205 -0.005070 10.66110 6.48462 6.41920 -0.005928 -0.003205 0.005070 19.13314 1.39269 6.42495 0.006725 0.002915 -0.006197 20.13305 1.39269 3.06980 -0.006725 0.002915 0.006197 10.09844 6.69127 3.11912 -0.006725 -0.002915 0.006197 9.09853 6.69127 6.47427 0.006725 -0.002915 -0.006197 3.83404 2.01411 3.18697 0.004727 0.014440 -0.000479 15.36293 2.01411 6.40642 -0.004727 0.014440 0.000479 25.39754 6.06985 6.35709 -0.004727 -0.014440 0.000479 13.86864 6.06985 3.13765 0.004727 -0.014440 -0.000479 22.92802 3.18473 2.69497 0.019571 0.001990 -0.005791 16.33816 3.18473 6.79978 -0.019571 0.001990 0.005791 6.30355 4.89923 6.84910 -0.019571 -0.001990 0.005791 12.89342 4.89923 2.74429 0.019571 -0.001990 -0.005791 13.18019 -0.00000 7.77815 0.019860 0.000000 -0.000752 6.01677 -0.00000 1.81524 -0.019860 -0.000000 0.000752 12.28423 -0.00000 9.10732 -0.000424 -0.000000 0.005070 6.91274 -0.00000 0.48607 0.000424 0.000000 -0.005070 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1640330670 eV energy without entropy= -677.1640330670 energy(sigma->0) = -677.16403307 d Force = 0.9860838E-03[ 0.556E-03, 0.142E-02] d Energy = 0.9820525E-03 0.403E-05 d Force = 0.3060097E+00[ 0.308E+00, 0.304E+00] d Ewald =-0.7112583E+00 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000982 1 .order -0.000956 -0.001406 -0.000506 (g-gl).g = 0.429E-02 g.g = 0.407E-02 gl.gl = 0.568E-02 g(Force) = 0.387E-02 g(Stress)= 0.194E-03 ortho =-0.183E-04 gamma = 0.75493 trial = 0.34686 opt step = 0.54151 (harmonic = 0.54151) maximal distance =0.00780748 next E = -677.164149 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2340787E-03 (-0.1955786E-01) number of electron 560.0000065 magnetization augmentation part 35.1260479 magnetization free energy = -0.677163798303E+03 energy without entropy= -0.677163798303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4104487E-03 (-0.5000065E-03) number of electron 560.0000065 magnetization augmentation part 35.1222979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 0.9101 free energy = -0.677164208752E+03 energy without entropy= -0.677164208752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2451315E-04 (-0.8197993E-05) number of electron 560.0000065 magnetization augmentation part 35.1220715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 1.0571 1.8919 free energy = -0.677164184238E+03 energy without entropy= -0.677164184238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4784553E-05 (-0.7141764E-05) number of electron 560.0000065 magnetization augmentation part 35.1220715 magnetization free energy = -0.677164179454E+03 energy without entropy= -0.677164179454E+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 -35.7067 2 -35.7067 3 -35.3001 4 -35.3001 5 -35.2789 6 -35.2789 7 -35.2789 8 -35.2789 9 -39.3635 10 -40.3074 11 -39.2377 12 -39.2378 13 -39.1842 14 -39.1842 15 -39.1842 16 -39.1842 17 -95.1409 18 -95.1409 19 -95.1409 20 -95.1409 21 -95.0195 22 -95.0195 23 -95.0195 24 -95.0195 25 -94.1695 26 -94.1695 27 -94.2380 28 -94.2380 29 -93.3861 30 -93.3861 31 -93.3861 32 -93.3861 33 -74.5917 34 -74.5917 35 -74.5917 36 -74.5917 37 -74.5760 38 -74.5760 39 -74.5760 40 -74.5760 41 -74.6612 42 -74.6612 43 -74.6612 44 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-38.4388 126 -38.4389 127 -38.7601 128 -38.7601 129 -38.8333 130 -38.8333 E-fermi : -0.3126 XC(G=0): -8.3870 alpha+bet : -7.4951 Fermi energy: -0.3125929101 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4222 2.00000 2 -28.4221 2.00000 3 -28.0354 2.00000 4 -28.0352 2.00000 5 -28.0028 2.00000 6 -28.0026 2.00000 7 -27.9976 2.00000 8 -27.9976 2.00000 9 -23.5165 2.00000 10 -23.5092 2.00000 11 -23.4567 2.00000 12 -23.4548 2.00000 13 -23.4036 2.00000 14 -23.3938 2.00000 15 -23.3544 2.00000 16 -23.3469 2.00000 17 -20.3337 2.00000 18 -20.3165 2.00000 19 -20.0954 2.00000 20 -20.0795 2.00000 21 -20.0620 2.00000 22 -20.0599 2.00000 23 -19.9850 2.00000 24 -19.9820 2.00000 25 -19.8791 2.00000 26 -19.8745 2.00000 27 -19.8387 2.00000 28 -19.8334 2.00000 29 -19.7820 2.00000 30 -19.7718 2.00000 31 -19.7527 2.00000 32 -19.7384 2.00000 33 -19.7176 2.00000 34 -19.6969 2.00000 35 -19.6329 2.00000 36 -19.6274 2.00000 37 -19.5187 2.00000 38 -19.5056 2.00000 39 -19.3647 2.00000 40 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-6.5126 2.00000 141 -6.4712 2.00000 142 -6.4329 2.00000 143 -6.3496 2.00000 144 -6.3393 2.00000 145 -6.2309 2.00000 146 -6.1862 2.00000 147 -6.0578 2.00000 148 -6.0063 2.00000 149 -5.6197 2.00000 150 -5.5729 2.00000 151 -5.5511 2.00000 152 -5.5197 2.00000 153 -5.4947 2.00000 154 -5.4935 2.00000 155 -5.2568 2.00000 156 -5.1840 2.00000 157 -5.1526 2.00000 158 -4.9185 2.00000 159 -4.9173 2.00000 160 -4.9048 2.00000 161 -4.7258 2.00000 162 -4.7168 2.00000 163 -4.5226 2.00000 164 -4.5204 2.00000 165 -4.3747 2.00000 166 -4.3670 2.00000 167 -4.3436 2.00000 168 -4.2992 2.00000 169 -3.9823 2.00000 170 -3.8926 2.00000 171 -3.7826 2.00000 172 -3.7581 2.00000 173 -3.7449 2.00000 174 -3.6910 2.00000 175 -3.6414 2.00000 176 -3.6409 2.00000 177 -3.6377 2.00000 178 -3.6138 2.00000 179 -3.6090 2.00000 180 -3.5933 2.00000 181 -3.5858 2.00000 182 -3.5221 2.00000 183 -3.4497 2.00000 184 -3.4181 2.00000 185 -3.3854 2.00000 186 -3.3796 2.00000 187 -3.3318 2.00000 188 -3.3147 2.00000 189 -3.2967 2.00000 190 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1756836E-03 (-0.5757573E-01) number of electron 560.0000067 magnetization augmentation part 35.1287932 magnetization free energy = -0.677164008555E+03 energy without entropy= -0.677164008555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1244673E-02 (-0.1460025E-02) number of electron 560.0000067 magnetization augmentation part 35.1249664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 0.8479 free energy = -0.677165253228E+03 energy without entropy= -0.677165253228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6616425E-04 (-0.2529937E-04) number of electron 560.0000067 magnetization augmentation part 35.1252803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 1.0466 1.9171 free energy = -0.677165187064E+03 energy without entropy= -0.677165187064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6879789E-05 (-0.2432747E-04) number of electron 560.0000067 magnetization augmentation part 35.1266228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.2192 0.9805 0.8866 free energy = -0.677165180184E+03 energy without entropy= -0.677165180184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1118897E-06 (-0.3761943E-05) number of electron 560.0000067 magnetization augmentation part 35.1266228 magnetization free energy = -0.677165180296E+03 energy without entropy= -0.677165180296E+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 -35.7063 2 -35.7063 3 -35.2991 4 -35.2991 5 -35.2811 6 -35.2811 7 -35.2811 8 -35.2811 9 -39.3614 10 -40.3052 11 -39.2414 12 -39.2414 13 -39.1874 14 -39.1874 15 -39.1874 16 -39.1874 17 -95.1405 18 -95.1405 19 -95.1405 20 -95.1405 21 -95.0186 22 -95.0186 23 -95.0186 24 -95.0186 25 -94.1716 26 -94.1716 27 -94.2390 28 -94.2390 29 -93.3862 30 -93.3862 31 -93.3862 32 -93.3862 33 -74.5909 34 -74.5909 35 -74.5909 36 -74.5909 37 -74.5726 38 -74.5726 39 -74.5726 40 -74.5726 41 -74.6619 42 -74.6619 43 -74.6619 44 -74.6619 45 -74.8124 46 -74.8124 47 -74.8124 48 -74.8124 49 -74.7656 50 -74.7656 51 -74.7656 52 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-.302E-13 -.102E-12 0.171E-12 0.622E-14 0.155E-14 -.124E-13 0.713E-11 0.464E-11 0.272E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42572 -0.00000 3.94438 0.010372 0.000000 -0.006744 5.77095 -0.00000 5.64878 -0.010372 -0.000000 0.006744 3.03528 -0.00000 9.15995 0.016498 -0.000000 0.014087 16.16139 -0.00000 0.43321 -0.016498 0.000000 -0.014087 23.16823 4.92566 8.07493 0.005843 0.002788 0.006537 16.09801 4.92566 1.41826 -0.005843 0.002788 -0.006537 6.06323 3.15846 1.46825 -0.005843 -0.002788 -0.006537 13.13345 3.15846 8.12491 0.005843 -0.002788 0.006537 9.59834 -0.00000 4.79658 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.58094 4.04206 4.82157 -0.000000 0.000000 -0.000000 14.61573 4.04206 4.77159 -0.000000 0.000000 -0.000000 19.86399 3.95738 2.31140 -0.000240 -0.003805 0.000549 19.40225 3.95738 7.18179 0.000240 -0.003805 -0.000549 9.36747 4.12674 7.23178 0.000240 0.003805 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1.80481 7.03086 -0.004721 0.002564 -0.017127 10.63934 1.80481 2.56230 0.004721 0.002564 0.017127 20.69585 1.59707 6.37513 -0.011747 0.000994 0.004144 18.57040 1.59707 3.11806 0.011747 0.000994 -0.004144 8.53561 6.48705 3.16804 0.011747 -0.000994 -0.004144 10.66106 6.48705 6.42512 -0.011747 -0.000994 0.004144 19.13186 1.39308 6.42100 0.008544 -0.005864 -0.007542 20.13439 1.39308 3.07219 -0.008544 -0.005864 0.007542 10.09961 6.69104 3.12218 -0.008544 0.005864 0.007542 9.09707 6.69104 6.47098 0.008544 0.005864 -0.007542 3.83395 2.01424 3.18808 -0.000277 0.013096 -0.003307 15.36273 2.01424 6.40507 0.000277 0.013096 0.003307 25.39751 6.06988 6.35509 0.000277 -0.013096 0.003307 13.86873 6.06988 3.13810 -0.000277 -0.013096 -0.003307 22.92800 3.18514 2.69378 0.009707 -0.001108 -0.011583 16.33825 3.18514 6.79941 -0.009707 -0.001108 0.011583 6.30346 4.89898 6.84940 -0.009707 0.001108 0.011583 12.89321 4.89898 2.74376 0.009707 0.001108 -0.011583 13.18109 -0.00000 7.77602 0.012513 -0.000000 0.015900 6.01558 -0.00000 1.81713 -0.012513 0.000000 -0.015900 12.28337 -0.00000 9.10656 0.013503 -0.000000 0.006948 6.91330 -0.00000 0.48659 -0.013503 0.000000 -0.006948 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1651802961 eV energy without entropy= -677.1651802961 energy(sigma->0) = -677.16518030 d Force = 0.8985606E-03[ 0.605E-03, 0.119E-02] d Energy = 0.1000842E-02-0.102E-03 d Force =-0.1003454E+01[-0.100E+01,-0.100E+01] d Ewald =-0.1544619E+01 0.541E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001001 1 .order -0.000933 -0.001226 -0.000640 (g-gl).g = 0.344E-02 g.g = 0.346E-02 gl.gl = 0.407E-02 g(Force) = 0.320E-02 g(Stress)= 0.262E-03 ortho =-0.333E-03 gamma = 0.84609 trial = 0.38579 opt step = 0.59044 (harmonic = 0.80746) maximal distance =0.00723302 next E = -677.165360 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9127116E-04 (-0.1618325E-01) number of electron 560.0000067 magnetization augmentation part 35.1293778 magnetization free energy = -0.677165088913E+03 energy without entropy= -0.677165088913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3602167E-03 (-0.4184239E-03) number of electron 560.0000067 magnetization augmentation part 35.1273079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 0.8504 free energy = -0.677165449130E+03 energy without entropy= -0.677165449130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1803139E-04 (-0.7096824E-05) number of electron 560.0000067 magnetization augmentation part 35.1274976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 1.0442 1.9210 free energy = -0.677165431098E+03 energy without entropy= -0.677165431098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1914486E-05 (-0.6753558E-05) number of electron 560.0000067 magnetization augmentation part 35.1274976 magnetization free energy = -0.677165429184E+03 energy without entropy= -0.677165429184E+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 -35.7062 2 -35.7062 3 -35.2987 4 -35.2987 5 -35.2828 6 -35.2828 7 -35.2828 8 -35.2828 9 -39.3600 10 -40.3033 11 -39.2437 12 -39.2437 13 -39.1889 14 -39.1889 15 -39.1889 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15.36235 2.01438 6.40444 0.001630 0.009796 0.004458 25.39703 6.06987 6.35416 0.001630 -0.009796 0.004458 13.86852 6.06987 3.13811 -0.001630 -0.009796 -0.004458 22.92768 3.18530 2.69316 0.002315 -0.001274 -0.015514 16.33787 3.18530 6.79911 -0.002315 -0.001274 0.015514 6.30319 4.89894 6.84939 -0.002315 0.001274 0.015514 12.89300 4.89894 2.74344 0.002315 0.001274 -0.015514 13.18118 -0.00000 7.77515 0.010132 -0.000000 0.021081 6.01501 -0.00000 1.81768 -0.010132 0.000000 -0.021081 12.28284 -0.00000 9.10616 0.017759 -0.000000 0.005071 6.91335 -0.00000 0.48667 -0.017759 0.000000 -0.005071 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1654291839 eV energy without entropy= -677.1654291839 energy(sigma->0) = -677.16542918 d Force = 0.1978456E-03[ 0.748E-04, 0.321E-03] d Energy = 0.2488878E-03-0.510E-04 d Force =-0.5315673E+00[-0.531E+00,-0.532E+00] d Ewald =-0.8187501E+00 0.287E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4191045E-03 (-0.3143310E-01) number of electron 560.0000069 magnetization augmentation part 35.1276643 magnetization free energy = -0.677165850203E+03 energy without entropy= -0.677165850203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6661344E-03 (-0.7978957E-03) number of electron 560.0000069 magnetization augmentation part 35.1260982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 0.9600 free energy = -0.677166516337E+03 energy without entropy= -0.677166516337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4819327E-04 (-0.1713796E-04) number of electron 560.0000069 magnetization augmentation part 35.1255494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.0319 1.8803 free energy = -0.677166468144E+03 energy without entropy= -0.677166468144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5415983E-05 (-0.1291738E-04) number of electron 560.0000069 magnetization augmentation part 35.1255601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.1970 0.9350 0.9350 free energy = -0.677166462728E+03 energy without entropy= -0.677166462728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.2216766E-06 (-0.2040187E-05) number of electron 560.0000069 magnetization augmentation part 35.1255601 magnetization free energy = -0.677166462950E+03 energy without entropy= -0.677166462950E+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 -35.7050 2 -35.7050 3 -35.2988 4 -35.2988 5 -35.2839 6 -35.2839 7 -35.2839 8 -35.2839 9 -39.3615 10 -40.3035 11 -39.2390 12 -39.2390 13 -39.1911 14 -39.1911 15 -39.1911 16 -39.1911 17 -95.1404 18 -95.1404 19 -95.1404 20 -95.1404 21 -95.0215 22 -95.0215 23 -95.0215 24 -95.0215 25 -94.1729 26 -94.1729 27 -94.2388 28 -94.2388 29 -93.3876 30 -93.3876 31 -93.3876 32 -93.3876 33 -74.5926 34 -74.5926 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0.441E-02 -.258E-10 0.810E+01 -.760E-04 -.194E-07 -.317E-03 ----------------------------------------------------------------------------------------------- 0.453E-10 -.580E-10 -.281E-09 0.437E-12 0.142E-12 0.142E-13 0.284E-13 -.162E-13 -.355E-14 -.124E-10 0.147E-10 0.378E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42486 -0.00000 3.94116 0.009768 0.000000 -0.005658 5.77005 -0.00000 5.65021 -0.009768 -0.000000 0.005658 3.03543 -0.00000 9.16304 0.015750 -0.000000 0.013131 16.15948 -0.00000 0.42833 -0.015750 0.000000 -0.013131 23.16716 4.92583 8.07228 0.004732 0.002923 0.006010 16.09659 4.92583 1.41690 -0.004732 0.002923 -0.006010 6.06217 3.15896 1.46799 -0.004732 -0.002923 -0.006010 13.13274 3.15896 8.12337 0.004732 -0.002923 0.006010 9.59745 -0.00000 4.79568 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.58024 4.04239 4.82123 0.000000 0.000000 0.000000 14.61466 4.04239 4.77014 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-0.006768 11.45467 2.27559 1.32760 0.009193 0.001085 0.006768 20.67361 6.27877 2.51098 0.002008 -0.011090 -0.001713 18.59014 6.27877 6.97819 -0.002008 -0.011090 0.001713 8.55572 1.80602 7.02929 -0.002008 0.011090 0.001713 10.63919 1.80602 2.56208 0.002008 0.011090 -0.001713 20.69417 1.59555 6.37751 -0.009443 -0.000407 0.003102 18.56958 1.59555 3.11167 0.009443 -0.000407 -0.003102 8.53515 6.48923 3.16276 0.009443 0.000407 -0.003102 10.65975 6.48923 6.42860 -0.009443 0.000407 0.003102 19.12980 1.39326 6.41641 0.007105 -0.008750 -0.007901 20.13395 1.39326 3.07277 -0.007105 -0.008750 0.007901 10.09953 6.69153 3.12386 -0.007105 0.008750 0.007901 9.09538 6.69153 6.46751 0.007105 0.008750 -0.007901 3.83348 2.01483 3.18842 0.000125 0.004314 -0.003446 15.36143 2.01483 6.40295 -0.000125 0.004314 0.003446 25.39585 6.06995 6.35185 -0.000125 -0.004314 0.003446 13.86790 6.06995 3.13732 0.000125 -0.004314 -0.003446 22.92692 3.18562 2.69100 0.011107 -0.003214 -0.009037 16.33683 3.18562 6.79818 -0.011107 -0.003214 0.009037 6.30241 4.89916 6.84928 -0.011107 0.003214 0.009037 12.89249 4.89916 2.74209 0.011107 0.003214 -0.009037 13.18096 -0.00000 7.77378 0.009614 -0.000000 0.020284 6.01395 -0.00000 1.81758 -0.009614 0.000000 -0.020284 12.28198 -0.00000 9.10504 0.017775 0.000000 -0.019616 6.91293 -0.00000 0.48633 -0.017775 -0.000000 0.019616 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1664629498 eV energy without entropy= -677.1664629498 energy(sigma->0) = -677.16646295 d Force = 0.9227713E-03[ 0.618E-03, 0.123E-02] d Energy = 0.1033766E-02-0.111E-03 d Force = 0.1712481E+01[ 0.171E+01, 0.171E+01] d Ewald = 0.1168318E+01 0.544E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001034 1 .order -0.000997 -0.001296 -0.000699 (g-gl).g = 0.199E-02 g.g = 0.277E-02 gl.gl = 0.346E-02 g(Force) = 0.267E-02 g(Stress)= 0.105E-03 ortho = 0.460E-03 gamma = 0.57483 trial = 0.42672 opt step = 0.92682 (harmonic = 0.92682) maximal distance =0.00748587 next E = -677.166836 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4689607E-03 (-0.4310633E-01) number of electron 560.0000070 magnetization augmentation part 35.1252864 magnetization free energy = -0.677165993767E+03 energy without entropy= -0.677165993767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9243011E-03 (-0.1094013E-02) number of electron 560.0000070 magnetization augmentation part 35.1236483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 0.9649 free energy = -0.677166918069E+03 energy without entropy= -0.677166918069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6814131E-04 (-0.2278837E-04) number of electron 560.0000070 magnetization augmentation part 35.1230038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.0286 1.9093 free energy = -0.677166849927E+03 energy without entropy= -0.677166849927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8965530E-05 (-0.1752475E-04) number of electron 560.0000070 magnetization augmentation part 35.1229872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.2143 0.9382 0.9382 free energy = -0.677166840962E+03 energy without entropy= -0.677166840962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2923189E-06 (-0.2900186E-05) number of electron 560.0000070 magnetization augmentation part 35.1229872 magnetization free energy = -0.677166841254E+03 energy without entropy= -0.677166841254E+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 -35.7032 2 -35.7032 3 -35.2991 4 -35.2991 5 -35.2849 6 -35.2849 7 -35.2849 8 -35.2849 9 -39.3637 10 -40.3051 11 -39.2324 12 -39.2324 13 -39.1940 14 -39.1940 15 -39.1940 16 -39.1940 17 -95.1405 18 -95.1405 19 -95.1405 20 -95.1405 21 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2.01537 6.40120 -0.002287 -0.002002 0.002246 25.39447 6.07004 6.34915 -0.002287 0.002002 0.002246 13.86717 6.07004 3.13640 0.002287 0.002002 -0.002246 22.92602 3.18600 2.68846 0.021749 -0.005468 -0.001259 16.33562 3.18600 6.79709 -0.021749 -0.005468 0.001259 6.30150 4.89941 6.84914 -0.021749 0.005468 0.001259 12.89190 4.89941 2.74051 0.021749 0.005468 -0.001259 13.18070 -0.00000 7.77218 0.009047 -0.000000 0.019287 6.01271 -0.00000 1.81747 -0.009047 0.000000 -0.019287 12.28097 -0.00000 9.10372 0.017795 0.000000 -0.048356 6.91243 -0.00000 0.48593 -0.017795 -0.000000 0.048356 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1668412540 eV energy without entropy= -677.1668412540 energy(sigma->0) = -677.16684125 d Force = 0.2657324E-03[-0.193E-03, 0.724E-03] d Energy = 0.3783042E-03-0.113E-03 d Force = 0.2003950E+01[ 0.200E+01, 0.201E+01] d Ewald = 0.1365895E+01 0.638E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3006658E-03 (-0.6479447E-02) number of electron 560.0000070 magnetization augmentation part 35.1228362 magnetization free energy = -0.677167141627E+03 energy without entropy= -0.677167141627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1316834E-03 (-0.1624579E-03) number of electron 560.0000070 magnetization augmentation part 35.1230732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8748 0.8748 free energy = -0.677167273311E+03 energy without entropy= -0.677167273311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9155192E-05 (-0.3378395E-05) number of electron 560.0000070 magnetization augmentation part 35.1230732 magnetization free energy = -0.677167264156E+03 energy without entropy= -0.677167264156E+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 -35.2993 4 -35.2993 5 -35.2851 6 -35.2851 7 -35.2851 8 -35.2851 9 -39.3633 10 -40.3053 11 -39.2316 12 -39.2316 13 -39.1941 14 -39.1941 15 -39.1941 16 -39.1941 17 -95.1401 18 -95.1401 19 -95.1401 20 -95.1401 21 -95.0257 22 -95.0257 23 -95.0257 24 -95.0257 25 -94.1731 26 -94.1731 27 -94.2383 28 -94.2383 29 -93.3889 30 -93.3889 31 -93.3889 32 -93.3889 33 -74.5948 34 -74.5948 35 -74.5948 36 -74.5948 37 -74.5729 38 -74.5729 39 -74.5729 40 -74.5729 41 -74.6704 42 -74.6704 43 -74.6704 44 -74.6704 45 -74.8105 46 -74.8105 47 -74.8105 48 -74.8105 49 -74.7706 50 -74.7706 51 -74.7706 52 -74.7706 53 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alpha+bet : -7.4937 Fermi energy: -0.3125242452 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4181 2.00000 2 -28.4181 2.00000 3 -28.0349 2.00000 4 -28.0346 2.00000 5 -28.0089 2.00000 6 -28.0087 2.00000 7 -28.0037 2.00000 8 -28.0037 2.00000 9 -23.5143 2.00000 10 -23.5071 2.00000 11 -23.4541 2.00000 12 -23.4522 2.00000 13 -23.4118 2.00000 14 -23.4021 2.00000 15 -23.3628 2.00000 16 -23.3554 2.00000 17 -20.3349 2.00000 18 -20.3173 2.00000 19 -20.0867 2.00000 20 -20.0709 2.00000 21 -20.0510 2.00000 22 -20.0488 2.00000 23 -19.9676 2.00000 24 -19.9645 2.00000 25 -19.8832 2.00000 26 -19.8788 2.00000 27 -19.8373 2.00000 28 -19.8316 2.00000 29 -19.7779 2.00000 30 -19.7663 2.00000 31 -19.7524 2.00000 32 -19.7408 2.00000 33 -19.7174 2.00000 34 -19.7001 2.00000 35 -19.6365 2.00000 36 -19.6315 2.00000 37 -19.5137 2.00000 38 -19.5004 2.00000 39 -19.3651 2.00000 40 -19.3428 2.00000 41 -19.3379 2.00000 42 -19.3079 2.00000 43 -19.3047 2.00000 44 -19.2979 2.00000 45 -19.2874 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0.435E-12 -.213E-12 0.000E+00 -.955E-14 -.249E-13 -.458E-10 -.619E-10 0.827E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42357 -0.00000 3.93744 0.009127 0.000000 -0.003798 5.76858 -0.00000 5.65121 -0.009127 -0.000000 0.003798 3.03535 -0.00000 9.16571 0.015060 -0.000000 0.011063 16.15680 -0.00000 0.42294 -0.015060 0.000000 -0.011063 23.16504 4.92626 8.06879 0.003593 0.002948 0.005039 16.09453 4.92626 1.41480 -0.003593 0.002948 -0.005039 6.06082 3.15949 1.46733 -0.003593 -0.002948 -0.005039 13.13133 3.15949 8.12132 0.003593 -0.002948 0.005039 9.59607 -0.00000 4.79433 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.57922 4.04288 4.82059 -0.000000 0.000000 -0.000000 14.61293 4.04288 4.76806 -0.000000 0.000000 -0.000000 19.86091 3.95687 2.30534 0.006335 0.001931 0.004211 19.39865 3.95687 7.17824 -0.006335 0.001931 -0.004211 9.36495 4.12888 7.23078 -0.006335 -0.001931 -0.004211 9.82720 4.12888 2.35787 0.006335 -0.001931 0.004211 21.53843 5.27440 4.90270 0.061531 0.010049 -0.011864 17.72113 5.27440 4.58089 -0.061531 0.010049 0.011864 7.68742 2.81135 4.63342 -0.061531 -0.010049 0.011864 11.50472 2.81135 4.95523 0.061531 -0.010049 -0.011864 17.22067 2.72227 9.38907 -0.002357 -0.005673 -0.009273 22.03889 2.72227 0.09451 0.002357 -0.005673 0.009273 12.00518 5.36348 0.14704 0.002357 0.005673 0.009273 7.18696 5.36348 9.44161 -0.002357 0.005673 -0.009273 4.19420 -0.00000 2.72328 0.003610 -0.000000 0.005462 14.99794 -0.00000 6.86537 -0.003610 0.000000 -0.005462 2.23874 -0.00000 6.13133 -0.008818 0.000000 -0.000833 16.95340 -0.00000 3.45732 0.008818 -0.000000 0.000833 23.60565 6.31002 1.14526 -0.004389 0.000753 0.001820 15.65391 6.31002 8.33832 0.004389 0.000753 -0.001820 5.62020 1.77573 8.39085 0.004389 -0.000753 -0.001820 13.57195 1.77573 1.19780 -0.004389 -0.000753 0.001820 20.62871 3.69823 8.80777 0.000571 -0.004401 -0.010570 18.63085 3.69823 0.67581 -0.000571 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1.47090 0.014066 -0.016606 -0.005053 17.66258 3.10448 8.01268 -0.014066 -0.016606 0.005053 7.62888 4.98127 8.06522 -0.014066 0.016606 0.005053 11.56327 4.98127 1.52343 0.014066 0.016606 -0.005053 23.02973 5.34481 4.98996 -0.052182 -0.005626 0.009740 16.22983 5.34481 4.49362 0.052182 -0.005626 -0.009740 6.19612 2.74095 4.54616 0.052182 0.005626 -0.009740 12.99602 2.74095 5.04249 -0.052182 0.005626 0.009740 3.44289 2.68758 0.12602 -0.016062 -0.010504 0.005171 15.74926 2.68758 9.46263 0.016062 -0.010504 -0.005171 25.78296 5.39818 9.41010 0.016062 0.010504 -0.005171 13.47660 5.39818 0.07349 -0.016062 0.010504 0.005171 1.12182 -0.00000 3.26737 -0.013107 0.000000 -0.047900 18.07033 -0.00000 6.32128 0.013107 -0.000000 0.047900 10.01465 -0.00000 6.80022 0.030367 0.000000 -0.011018 9.17750 -0.00000 2.78843 -0.030367 -0.000000 0.011018 3.77609 2.76734 6.27434 0.018596 -0.005834 0.019599 15.41606 2.76734 3.31431 -0.018596 -0.005834 -0.019599 25.44976 5.31841 3.26178 -0.018596 0.005834 -0.019599 13.80980 5.31841 6.22180 0.018596 0.005834 0.019599 20.56695 5.82681 1.63875 -0.027515 0.017122 0.051017 18.69261 5.82681 7.84484 0.027515 0.017122 -0.051017 8.65890 2.25895 7.89737 0.027515 -0.017122 -0.051017 10.53324 2.25895 1.69128 -0.027515 -0.017122 0.051017 19.84421 2.07690 6.46466 -0.012104 0.006425 -0.006695 19.41536 2.07690 3.01892 0.012104 0.006425 0.006695 9.38165 6.00886 3.07146 0.012104 -0.006425 0.006695 9.81050 6.00886 6.51720 -0.012104 -0.006425 -0.006695 3.69281 2.98858 3.29129 -0.011569 0.015685 -0.006379 15.49934 2.98858 6.29736 0.011569 0.015685 0.006379 25.53305 5.09718 6.24482 0.011569 -0.015685 0.006379 13.72652 5.09718 3.23876 -0.011569 -0.015685 -0.006379 12.25341 -0.00000 8.11997 -0.003376 -0.000000 0.027131 6.93874 -0.00000 1.46868 0.003376 0.000000 -0.027131 1.96929 -0.00000 2.75994 -0.012238 -0.000000 0.029581 17.22286 -0.00000 6.82871 0.012238 0.000000 -0.029581 1.44257 -0.00000 4.20972 -0.004889 -0.000000 0.051951 17.74957 -0.00000 5.37893 0.004889 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7.02707 0.003713 0.024619 0.029193 10.63860 1.80726 2.56158 -0.003713 0.024619 -0.029193 20.69136 1.59426 6.37863 -0.003606 -0.000020 0.001733 18.56821 1.59426 3.10495 0.003606 -0.000020 -0.001733 8.53450 6.49150 3.15749 0.003606 0.000020 -0.001733 10.65765 6.49150 6.43116 -0.003606 0.000020 0.001733 19.12705 1.39328 6.41112 0.007701 -0.004467 -0.007233 20.13251 1.39328 3.07246 -0.007701 -0.004467 0.007233 10.09880 6.69247 3.12500 -0.007701 0.004467 0.007233 9.09334 6.69247 6.46365 0.007701 0.004467 -0.007233 3.83275 2.01561 3.18838 0.002648 -0.000768 -0.001406 15.35940 2.01561 6.40027 -0.002648 -0.000768 0.001406 25.39310 6.07015 6.34774 -0.002648 0.000768 0.001406 13.86646 6.07015 3.13585 0.002648 0.000768 -0.001406 22.92505 3.18616 2.68717 0.020706 -0.004766 -0.001036 16.33451 3.18616 6.79642 -0.020706 -0.004766 0.001036 6.30080 4.89959 6.84895 -0.020706 0.004766 0.001036 12.89135 4.89959 2.73970 0.020706 0.004766 -0.001036 13.18017 -0.00000 7.77138 0.006532 -0.000000 0.019334 6.01198 -0.00000 1.81727 -0.006532 0.000000 -0.019334 12.28019 -0.00000 9.10277 0.017553 0.000000 -0.045738 6.91196 -0.00000 0.48588 -0.017553 -0.000000 0.045738 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1672641557 eV energy without entropy= -677.1672641557 energy(sigma->0) = -677.16726416 d Force = 0.3390848E-03[ 0.312E-03, 0.366E-03] d Energy = 0.4229017E-03-0.838E-04 d Force = 0.5458429E+00[ 0.546E+00, 0.546E+00] d Ewald = 0.4178354E+00 0.128E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000423 1 .order -0.000430 -0.000454 -0.000407 (g-gl).g = 0.688E-02 g.g = 0.593E-02 gl.gl = 0.277E-02 g(Force) = 0.542E-02 g(Stress)= 0.506E-03 ortho =-0.158E-03 gamma = 2.48336 trial = 0.08194 opt step = 0.32775 (harmonic = 0.80048) maximal distance =0.00681975 next E = -677.169057 (d E = -0.00222) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7006485E-04 (-0.5786718E-01) number of electron 560.0000072 magnetization augmentation part 35.1219613 magnetization free energy = -0.677167203246E+03 energy without entropy= -0.677167203246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1098616E-02 (-0.1392087E-02) number of electron 560.0000072 magnetization augmentation part 35.1225767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 0.8647 free energy = -0.677168301862E+03 energy without entropy= -0.677168301862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8019178E-04 (-0.3270905E-04) number of electron 560.0000072 magnetization augmentation part 35.1222122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 1.0240 1.8170 free energy = -0.677168221670E+03 energy without entropy= -0.677168221670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1722943E-04 (-0.2613681E-04) number of electron 560.0000072 magnetization augmentation part 35.1220650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.2150 0.8995 0.8995 free energy = -0.677168204441E+03 energy without entropy= -0.677168204441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4188842E-06 (-0.4285695E-05) number of electron 560.0000072 magnetization augmentation part 35.1220650 magnetization free energy = -0.677168204860E+03 energy without entropy= -0.677168204860E+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 -35.7022 2 -35.7022 3 -35.3002 4 -35.3002 5 -35.2863 6 -35.2864 7 -35.2863 8 -35.2864 9 -39.3605 10 -40.3058 11 -39.2302 12 -39.2302 13 -39.1931 14 -39.1931 15 -39.1931 16 -39.1931 17 -95.1380 18 -95.1380 19 -95.1380 20 -95.1380 21 -95.0295 22 -95.0295 23 -95.0295 24 -95.0295 25 -94.1748 26 -94.1748 27 -94.2387 28 -94.2387 29 -93.3896 30 -93.3896 31 -93.3896 32 -93.3896 33 -74.5968 34 -74.5968 35 -74.5968 36 -74.5968 37 -74.5699 38 -74.5699 39 -74.5699 40 -74.5699 41 -74.6658 42 -74.6658 43 -74.6658 44 -74.6658 45 -74.8065 46 -74.8065 47 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-0.015460 0.002363 0.001409 12.88969 4.90012 2.73728 0.015460 0.002363 -0.001409 13.17860 -0.00000 7.76900 -0.001310 -0.000000 0.019553 6.00978 -0.00000 1.81666 0.001310 0.000000 -0.019553 12.27785 -0.00000 9.09991 0.017062 0.000000 -0.039034 6.91053 -0.00000 0.48575 -0.017062 -0.000000 0.039034 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1682048596 eV energy without entropy= -677.1682048596 energy(sigma->0) = -677.16820486 d Force = 0.7152956E-03[ 0.494E-03, 0.937E-03] d Energy = 0.9407039E-03-0.225E-03 d Force = 0.1638707E+01[ 0.164E+01, 0.164E+01] d Ewald = 0.1254048E+01 0.385E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3809024E-02 (-0.2332025E+00) number of electron 560.0000076 magnetization augmentation part 35.1201487 magnetization free energy = -0.677164395417E+03 energy without entropy= -0.677164395417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4613898E-02 (-0.5720576E-02) number of electron 560.0000076 magnetization augmentation part 35.1213538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 0.8527 free energy = -0.677169009315E+03 energy without entropy= -0.677169009315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3396223E-03 (-0.1230245E-03) number of electron 560.0000076 magnetization augmentation part 35.1205135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 1.0175 1.8485 free energy = -0.677168669693E+03 energy without entropy= -0.677168669693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7747440E-04 (-0.1084123E-03) number of electron 560.0000076 magnetization augmentation part 35.1201064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.1955 0.9077 0.9077 free energy = -0.677168592218E+03 energy without entropy= -0.677168592218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2431989E-06 (-0.1763413E-04) number of electron 560.0000076 magnetization augmentation part 35.1201328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.3954 1.0197 1.0197 0.8141 free energy = -0.677168591975E+03 energy without entropy= -0.677168591975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8517382E-06 (-0.5076975E-05) number of electron 560.0000076 magnetization augmentation part 35.1201328 magnetization free energy = -0.677168591123E+03 energy without entropy= -0.677168591123E+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 -35.7014 2 -35.7014 3 -35.3020 4 -35.3020 5 -35.2887 6 -35.2887 7 -35.2887 8 -35.2887 9 -39.3547 10 -40.3062 11 -39.2282 12 -39.2282 13 -39.1910 14 -39.1910 15 -39.1910 16 -39.1910 17 -95.1337 18 -95.1337 19 -95.1337 20 -95.1337 21 -95.0356 22 -95.0356 23 -95.0356 24 -95.0356 25 -94.1781 26 -94.1781 27 -94.2408 28 -94.2408 29 -93.3915 30 -93.3915 31 -93.3915 32 -93.3915 33 -74.5963 34 -74.5963 35 -74.5963 36 -74.5963 37 -74.5632 38 -74.5632 39 -74.5632 40 -74.5632 41 -74.6586 42 -74.6586 43 -74.6586 44 -74.6586 45 -74.7966 46 -74.7966 47 -74.7966 48 -74.7966 49 -74.7807 50 -74.7807 51 -74.7807 52 -74.7807 53 -74.6533 54 -74.6533 55 -74.6533 56 -74.6533 57 -74.7070 58 -74.7070 59 -74.7070 60 -74.7070 61 -74.3501 62 -74.3501 63 -74.3501 64 -74.3501 65 -75.6121 66 -75.6121 67 -75.0830 68 -75.0830 69 -75.3754 70 -75.3755 71 -75.3754 72 -75.3755 73 -74.9772 74 -74.9772 75 -74.9772 76 -74.9772 77 -75.0787 78 -75.0787 79 -75.0787 80 -75.0787 81 -75.2421 82 -75.2421 83 -75.2421 84 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10.09465 6.69553 3.12730 -0.001609 -0.005480 0.004581 9.08620 6.69553 6.45239 0.001609 -0.005480 -0.004581 3.83001 2.01770 3.18776 0.005668 0.009601 0.006843 15.35084 2.01770 6.39193 -0.005668 0.009601 -0.006843 25.38084 6.07114 6.33502 -0.005668 -0.009601 -0.006843 13.86001 6.07114 3.13086 0.005668 -0.009601 0.006843 22.91638 3.18765 2.67554 0.006030 0.002296 -0.001589 16.32448 3.18765 6.79034 -0.006030 0.002296 0.001589 6.29447 4.90119 6.84724 -0.006030 -0.002296 0.001589 12.88637 4.90119 2.73245 0.006030 -0.002296 -0.001589 13.17545 -0.00000 7.76424 -0.016996 -0.000000 0.020021 6.00540 -0.00000 1.81546 0.016996 0.000000 -0.020021 12.27316 -0.00000 9.09421 0.015967 0.000000 -0.025091 6.90768 -0.00000 0.48548 -0.015967 -0.000000 0.025091 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1685911234 eV energy without entropy= -677.1685911234 energy(sigma->0) = -677.16859112 d Force = 0.6693044E-04[-0.854E-03, 0.988E-03] d Energy = 0.3862637E-03-0.319E-03 d Force = 0.3283800E+01[ 0.329E+01, 0.328E+01] d Ewald = 0.2511044E+01 0.773E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4074786E-03 (-0.4245161E-01) number of electron 560.0000078 magnetization augmentation part 35.1208806 magnetization free energy = -0.677168999454E+03 energy without entropy= -0.677168999454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8394890E-03 (-0.1060744E-02) number of electron 560.0000078 magnetization augmentation part 35.1237654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 0.9088 free energy = -0.677169838943E+03 energy without entropy= -0.677169838943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7723320E-04 (-0.2379139E-04) number of electron 560.0000078 magnetization augmentation part 35.1249178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 1.0488 1.9952 free energy = -0.677169761710E+03 energy without entropy= -0.677169761710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1853523E-04 (-0.1587585E-04) number of electron 560.0000078 magnetization augmentation part 35.1250946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.2784 1.0021 1.0021 free energy = -0.677169743174E+03 energy without entropy= -0.677169743174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) :-0.1937362E-05 (-0.2461280E-05) number of electron 560.0000078 magnetization augmentation part 35.1250946 magnetization free energy = -0.677169745112E+03 energy without entropy= -0.677169745112E+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 -35.7003 2 -35.7003 3 -35.3012 4 -35.3012 5 -35.2898 6 -35.2898 7 -35.2898 8 -35.2898 9 -39.3494 10 -40.3025 11 -39.2287 12 -39.2287 13 -39.1913 14 -39.1913 15 -39.1913 16 -39.1913 17 -95.1320 18 -95.1320 19 -95.1320 20 -95.1320 21 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15.34687 2.01847 6.38956 -0.006312 0.004050 -0.007076 25.37477 6.07148 6.33163 -0.006312 -0.004050 -0.007076 13.85686 6.07148 3.12970 0.006312 -0.004050 0.007076 22.91164 3.18819 2.67261 -0.006481 0.004690 -0.007255 16.31999 3.18819 6.78873 0.006481 0.004690 0.007255 6.29209 4.90176 6.84665 0.006481 -0.004690 0.007255 12.88374 4.90176 2.73053 -0.006481 -0.004690 -0.007255 13.17273 -0.00000 7.76240 -0.005776 -0.000000 0.012430 6.00310 -0.00000 1.81479 0.005776 0.000000 -0.012430 12.27026 -0.00000 9.09139 0.014664 0.000000 -0.002566 6.90557 -0.00000 0.48580 -0.014664 -0.000000 0.002566 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1697451116 eV energy without entropy= -677.1697451116 energy(sigma->0) = -677.16974511 d Force = 0.9722132E-03[ 0.694E-03, 0.125E-02] d Energy = 0.1153988E-02-0.182E-03 d Force =-0.1362348E+01[-0.136E+01,-0.136E+01] d Ewald =-0.1080096E+01-0.282E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001154 1 .order -0.001157 -0.001513 -0.000802 (g-gl).g = 0.555E-02 g.g = 0.779E-02 gl.gl = 0.593E-02 g(Force) = 0.708E-02 g(Stress)= 0.717E-03 ortho =-0.128E-02 gamma = 0.93555 trial = 0.22942 opt step = 0.48793 (harmonic = 0.48793) maximal distance =0.00986387 next E = -677.170200 (d E = -0.00161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4773388E-03 (-0.5383029E-01) number of electron 560.0000079 magnetization augmentation part 35.1255275 magnetization free energy = -0.677169265835E+03 energy without entropy= -0.677169265835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1061498E-02 (-0.1341542E-02) number of electron 560.0000079 magnetization augmentation part 35.1287074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 0.9187 free energy = -0.677170327333E+03 energy without entropy= -0.677170327333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1000710E-03 (-0.2987923E-04) number of electron 560.0000079 magnetization augmentation part 35.1299841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 1.0476 1.9950 free energy = -0.677170227262E+03 energy without entropy= -0.677170227262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2321087E-04 (-0.2033075E-04) number of electron 560.0000079 magnetization augmentation part 35.1301699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 2.2715 1.0096 1.0096 free energy = -0.677170204051E+03 energy without entropy= -0.677170204051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2243905E-05 (-0.3156776E-05) number of electron 560.0000079 magnetization augmentation part 35.1301699 magnetization free energy = -0.677170206295E+03 energy without entropy= -0.677170206295E+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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317 7.8165 0.00000 318 7.8736 0.00000 319 7.8744 0.00000 320 7.9014 0.00000 321 7.9080 0.00000 322 7.9471 0.00000 323 7.9836 0.00000 324 8.0112 0.00000 325 8.0365 0.00000 326 8.0575 0.00000 327 8.1097 0.00000 328 8.1191 0.00000 329 8.1719 0.00000 330 8.2541 0.00000 331 8.2570 0.00000 332 8.2739 0.00000 333 8.3109 0.00000 334 8.3624 0.00000 335 8.3814 0.00000 336 8.4011 0.00000 337 8.4349 0.00000 338 8.4758 0.00000 339 8.4969 0.00000 340 8.5193 0.00000 341 8.5219 0.00000 342 8.5464 0.00000 343 8.5777 0.00000 344 8.5831 0.00000 345 8.5932 0.00000 346 8.6411 0.00000 347 8.6707 0.00000 348 8.7375 0.00000 349 8.7455 0.00000 350 8.7611 0.00000 351 8.8597 0.00000 352 8.8865 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4142 2.00000 2 -28.4142 2.00000 3 -28.0356 2.00000 4 -28.0356 2.00000 5 -28.0143 2.00000 6 -28.0143 2.00000 7 -28.0091 2.00000 8 -28.0091 2.00000 9 -23.5064 2.00000 10 -23.5009 2.00000 11 -23.4475 2.00000 12 -23.4442 2.00000 13 -23.4230 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6.69767 3.12911 0.018378 0.006737 0.003490 9.08018 6.69767 6.44526 -0.018378 0.006737 -0.003490 3.82778 2.01934 3.18748 0.006977 -0.001993 0.007347 15.34240 2.01934 6.38689 -0.006977 -0.001993 -0.007347 25.36792 6.07186 6.32781 -0.006977 0.001993 -0.007347 13.85331 6.07186 3.12841 0.006977 0.001993 0.007347 22.90630 3.18880 2.66931 -0.020467 0.007321 -0.013747 16.31493 3.18880 6.78691 0.020467 0.007321 0.013747 6.28940 4.90240 6.84599 0.020467 -0.007321 0.013747 12.88077 4.90240 2.72838 -0.020467 -0.007321 -0.013747 13.16966 -0.00000 7.76033 0.007148 -0.000000 0.003791 6.00051 -0.00000 1.81403 -0.007148 0.000000 -0.003791 12.26700 -0.00000 9.08821 0.013306 -0.000000 0.023023 6.90318 -0.00000 0.48615 -0.013306 0.000000 -0.023023 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1702062953 eV energy without entropy= -677.1702062953 energy(sigma->0) = -677.17020630 d Force = 0.4422578E-03[ 0.103E-03, 0.782E-03] d Energy = 0.4611837E-03-0.189E-04 d Force =-0.1535774E+01[-0.154E+01,-0.154E+01] d Ewald =-0.1219275E+01-0.316E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8274230E-03 (-0.2051897E-01) number of electron 560.0000080 magnetization augmentation part 35.1302922 magnetization free energy = -0.677171031474E+03 energy without entropy= -0.677171031474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3399026E-03 (-0.4952654E-03) number of electron 560.0000080 magnetization augmentation part 35.1281814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.677171371377E+03 energy without entropy= -0.677171371377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3317799E-04 (-0.1823583E-04) number of electron 560.0000080 magnetization augmentation part 35.1281156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 1.2133 1.2133 free energy = -0.677171338199E+03 energy without entropy= -0.677171338199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1223385E-04 (-0.6246096E-05) number of electron 560.0000080 magnetization augmentation part 35.1284132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 2.1097 0.9553 0.9553 free energy = -0.677171325965E+03 energy without entropy= -0.677171325965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.1660155E-05 (-0.1048915E-05) number of electron 560.0000080 magnetization augmentation part 35.1284132 magnetization free energy = -0.677171324305E+03 energy without entropy= -0.677171324305E+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 -35.6993 2 -35.6993 3 -35.2988 4 -35.2988 5 -35.2898 6 -35.2898 7 -35.2898 8 -35.2898 9 -39.3464 10 -40.3021 11 -39.2265 12 -39.2265 13 -39.1943 14 -39.1943 15 -39.1943 16 -39.1943 17 -95.1319 18 -95.1319 19 -95.1319 20 -95.1319 21 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2.01984 6.38636 -0.006710 -0.007043 -0.006279 25.36524 6.07238 6.32712 -0.006710 0.007043 -0.006279 13.85206 6.07238 3.12855 0.006710 0.007043 0.006279 22.90398 3.18936 2.66852 -0.008504 0.002207 -0.007654 16.31333 3.18936 6.78715 0.008504 0.002207 0.007654 6.28877 4.90286 6.84639 0.008504 -0.002207 0.007654 12.87941 4.90286 2.72776 -0.008504 -0.002207 -0.007654 13.16883 -0.00000 7.76023 0.010378 0.000000 -0.002511 5.99935 -0.00000 1.81392 -0.010378 -0.000000 0.002511 12.26618 -0.00000 9.08785 0.009208 -0.000000 0.005129 6.90199 -0.00000 0.48630 -0.009208 0.000000 -0.005129 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1713243050 eV energy without entropy= -677.1713243050 energy(sigma->0) = -677.17132431 d Force = 0.1068441E-02[ 0.700E-03, 0.144E-02] d Energy = 0.1118010E-02-0.496E-04 d Force =-0.4945235E-01[-0.491E-01,-0.498E-01] d Ewald =-0.6840474E+00 0.635E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001118 1 .order -0.001104 -0.001472 -0.000737 (g-gl).g = 0.349E-02 g.g = 0.520E-02 gl.gl = 0.779E-02 g(Force) = 0.493E-02 g(Stress)= 0.268E-03 ortho = 0.803E-04 gamma = 0.44722 trial = 0.28113 opt step = 0.56274 (harmonic = 0.56274) maximal distance =0.00508476 next E = -677.171680 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7626692E-04 (-0.2056279E-01) number of electron 560.0000080 magnetization augmentation part 35.1291005 magnetization free energy = -0.677171402232E+03 energy without entropy= -0.677171402232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3378218E-03 (-0.4942831E-03) number of electron 560.0000080 magnetization augmentation part 35.1271291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 0.9184 free energy = -0.677171740054E+03 energy without entropy= -0.677171740054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3531910E-04 (-0.1770518E-04) number of electron 560.0000080 magnetization augmentation part 35.1271414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 1.2186 1.2186 free energy = -0.677171704735E+03 energy without entropy= -0.677171704735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1388665E-04 (-0.6333566E-05) number of electron 560.0000080 magnetization augmentation part 35.1274667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.1435 0.9536 0.9536 free energy = -0.677171690848E+03 energy without entropy= -0.677171690848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.2315574E-05 (-0.1082463E-05) number of electron 560.0000080 magnetization augmentation part 35.1274667 magnetization free energy = -0.677171688533E+03 energy without entropy= -0.677171688533E+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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3.13120 0.005310 -0.004029 0.003075 9.07743 6.69963 6.44275 -0.005310 -0.004029 -0.003075 3.82722 2.02033 3.18811 0.006490 -0.012213 0.005207 15.33896 2.02033 6.38584 -0.006490 -0.012213 -0.005207 25.36256 6.07290 6.32643 -0.006490 0.012213 -0.005207 13.85082 6.07290 3.12869 0.006490 0.012213 0.005207 22.90165 3.18992 2.66774 0.003536 -0.002917 -0.001564 16.31173 3.18992 6.78738 -0.003536 -0.002917 0.001564 6.28813 4.90332 6.84679 -0.003536 0.002917 0.001564 12.87805 4.90332 2.72715 0.003536 0.002917 -0.001564 13.16800 -0.00000 7.76012 0.013712 0.000000 -0.008972 5.99818 -0.00000 1.81382 -0.013712 -0.000000 0.008972 12.26537 -0.00000 9.08749 0.005176 0.000000 -0.012679 6.90081 -0.00000 0.48646 -0.005176 -0.000000 0.012679 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1716885325 eV energy without entropy= -677.1716885325 energy(sigma->0) = -677.17168853 d Force = 0.3267511E-03[-0.481E-04, 0.702E-03] d Energy = 0.3642275E-03-0.375E-04 d Force =-0.4892277E-01[-0.486E-01,-0.492E-01] d Ewald =-0.6841086E+00 0.635E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4383625E-03 (-0.2410111E-01) number of electron 560.0000079 magnetization augmentation part 35.1301482 magnetization free energy = -0.677172129211E+03 energy without entropy= -0.677172129211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4225461E-03 (-0.6159323E-03) number of electron 560.0000079 magnetization augmentation part 35.1251740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 1.0756 free energy = -0.677172551757E+03 energy without entropy= -0.677172551757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6298003E-04 (-0.2069703E-04) number of electron 560.0000079 magnetization augmentation part 35.1237675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 1.1240 1.6772 free energy = -0.677172488777E+03 energy without entropy= -0.677172488777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1407090E-04 (-0.7369696E-05) number of electron 560.0000079 magnetization augmentation part 35.1244672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.2307 0.9678 0.9678 free energy = -0.677172474706E+03 energy without entropy= -0.677172474706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5268594E-06 (-0.1127507E-05) number of electron 560.0000079 magnetization augmentation part 35.1244672 magnetization free energy = -0.677172474179E+03 energy without entropy= -0.677172474179E+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 -35.7022 2 -35.7022 3 -35.2989 4 -35.2989 5 -35.2898 6 -35.2898 7 -35.2898 8 -35.2898 9 -39.3464 10 -40.3071 11 -39.2267 12 -39.2267 13 -39.1970 14 -39.1970 15 -39.1970 16 -39.1970 17 -95.1342 18 -95.1342 19 -95.1342 20 -95.1342 21 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-38.3369 105 -38.3369 106 -38.3369 107 -38.6559 108 -38.6559 109 -38.6559 110 -38.6559 111 -38.8594 112 -38.8593 113 -38.8594 114 -38.8593 115 -38.4193 116 -38.4194 117 -38.4193 118 -38.4194 119 -38.7801 120 -38.7801 121 -38.7801 122 -38.7801 123 -38.4396 124 -38.4398 125 -38.4396 126 -38.4398 127 -38.7561 128 -38.7561 129 -38.8246 130 -38.8246 E-fermi : -0.3088 XC(G=0): -8.3856 alpha+bet : -7.4944 Fermi energy: -0.3088415916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4173 2.00000 2 -28.4173 2.00000 3 -28.0353 2.00000 4 -28.0350 2.00000 5 -28.0137 2.00000 6 -28.0134 2.00000 7 -28.0084 2.00000 8 -28.0083 2.00000 9 -23.5076 2.00000 10 -23.5003 2.00000 11 -23.4467 2.00000 12 -23.4449 2.00000 13 -23.4273 2.00000 14 -23.4175 2.00000 15 -23.3783 2.00000 16 -23.3709 2.00000 17 -20.3242 2.00000 18 -20.3057 2.00000 19 -20.0829 2.00000 20 -20.0666 2.00000 21 -20.0572 2.00000 22 -20.0556 2.00000 23 -19.9752 2.00000 24 -19.9721 2.00000 25 -19.8887 2.00000 26 -19.8844 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0.697E-11 -.286E+01 -.289E-04 0.772E-08 -.157E-03 0.977E+01 -.134E-05 -.797E+02 -.978E+01 0.119E-06 0.878E+02 0.142E-01 0.198E-10 -.810E+01 0.940E-04 -.159E-07 0.345E-03 -.977E+01 0.134E-05 0.797E+02 0.978E+01 -.119E-06 -.878E+02 -.142E-01 -.198E-10 0.810E+01 -.940E-04 0.159E-07 -.345E-03 ----------------------------------------------------------------------------------------------- 0.818E-10 0.726E-10 -.223E-09 0.586E-13 0.500E-13 -.284E-12 -.124E-13 -.178E-14 0.888E-14 -.152E-11 -.228E-10 0.564E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40850 -0.00000 3.91792 0.002474 -0.000000 0.002358 5.75651 -0.00000 5.65672 -0.002474 0.000000 -0.002358 3.03556 -0.00000 9.18051 0.005100 -0.000000 0.004266 16.12945 -0.00000 0.39413 -0.005100 0.000000 -0.004266 23.13827 4.93122 8.05192 -0.005314 0.000893 0.003949 16.07259 4.93122 1.40418 0.005314 0.000893 -0.003949 6.04966 3.16342 1.46346 0.005314 -0.000893 -0.003949 13.11535 3.16342 8.11119 -0.005314 -0.000893 0.003949 9.58251 -0.00000 4.78732 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.57104 4.04732 4.81696 0.000000 -0.000000 0.000000 14.59397 4.04732 4.75769 0.000000 -0.000000 0.000000 19.83855 3.95905 2.29073 0.009610 0.001823 0.017929 19.37231 3.95905 7.16536 -0.009610 0.001823 -0.017929 9.34939 4.13559 7.22464 -0.009610 -0.001823 -0.017929 9.81562 4.13559 2.35001 0.009610 -0.001823 0.017929 21.51116 5.28036 4.88842 0.010078 -0.006400 0.009231 17.69970 5.28036 4.56768 -0.010078 -0.006400 -0.009231 7.67678 2.81428 4.62695 -0.010078 0.006400 -0.009231 11.48823 2.81428 4.94769 0.010078 0.006400 0.009231 17.19414 2.72124 9.37524 -0.003596 0.005409 -0.006966 22.01672 2.72124 0.08086 0.003596 0.005409 0.006966 11.99380 5.37340 0.14013 0.003596 -0.005409 0.006966 7.17122 5.37340 9.43451 -0.003596 -0.005409 -0.006966 4.18888 -0.00000 2.73374 -0.012504 -0.000000 0.007395 14.97613 -0.00000 6.84090 0.012504 0.000000 -0.007395 2.23745 -0.00000 6.15114 -0.008797 -0.000000 0.009360 16.92756 -0.00000 3.42350 0.008797 0.000000 -0.009360 23.57555 6.32048 1.12354 -0.007404 -0.006461 -0.002037 15.63531 6.32048 8.33256 0.007404 -0.006461 0.002037 5.61238 1.77416 8.39183 0.007404 0.006461 0.002037 13.55263 1.77416 1.18281 -0.007404 0.006461 -0.002037 20.59977 3.69489 8.79222 0.006308 0.001948 -0.002886 18.61109 3.69489 0.66388 -0.006308 0.001948 0.002886 8.58817 4.39975 0.72315 -0.006308 -0.001948 0.002886 10.57685 4.39975 8.85149 0.006308 -0.001948 -0.002886 21.09215 4.22486 3.95181 0.003606 0.012752 0.006210 18.11871 4.22486 5.50429 -0.003606 0.012752 -0.006210 8.09578 3.86978 5.56356 -0.003606 -0.012752 -0.006210 11.06923 3.86978 4.01108 0.003606 -0.012752 0.006210 20.96249 5.02530 6.24370 -0.014067 0.002452 -0.004915 18.24837 5.02530 3.21240 0.014067 0.002452 0.004915 8.22545 3.06935 3.27167 0.014067 -0.002452 0.004915 10.93957 3.06935 6.30297 -0.014067 -0.002452 -0.004915 21.06209 6.62526 4.37347 0.003164 -0.005936 0.006479 18.14877 6.62526 5.08263 -0.003164 -0.005936 -0.006479 8.12585 1.46938 5.14190 -0.003164 0.005936 -0.006479 11.03917 1.46938 4.43275 0.003164 0.005936 0.006479 20.61916 1.34123 9.47969 -0.008405 -0.012059 -0.003419 18.59170 1.34123 -0.02359 0.008405 -0.012059 0.003419 8.56877 6.75341 0.03568 0.008405 0.012059 0.003419 10.59624 6.75341 9.53897 -0.008405 0.012059 -0.003419 21.57774 3.10612 1.45709 -0.011668 -0.001153 0.002347 17.63313 3.10612 7.99901 0.011668 -0.001153 -0.002347 7.61020 4.98852 8.05828 0.011668 0.001153 -0.002347 11.55481 4.98852 1.51636 -0.011668 0.001153 0.002347 23.00112 5.34966 4.97751 -0.004041 -0.001111 -0.004238 16.20974 5.34966 4.47859 0.004041 -0.001111 0.004238 6.18682 2.74498 4.53786 0.004041 0.001111 0.004238 12.97819 2.74498 5.03678 -0.004041 0.001111 -0.004238 3.44169 2.68643 0.12484 0.020369 0.000044 -0.001652 15.72332 2.68643 9.44980 -0.020369 0.000044 0.001652 25.74625 5.40821 9.39053 -0.020369 -0.000044 0.001652 13.46461 5.40821 0.06557 0.020369 -0.000044 -0.001652 1.11806 -0.00000 3.29353 0.005873 0.000000 -0.009656 18.04695 -0.00000 6.28111 -0.005873 -0.000000 0.009656 9.99846 -0.00000 6.78957 0.010152 -0.000000 0.011799 9.16655 -0.00000 2.78508 -0.010152 0.000000 -0.011799 3.77363 2.77069 6.27439 -0.000515 0.000824 0.012470 15.39138 2.77069 3.30025 0.000515 0.000824 -0.012470 25.41430 5.32395 3.24098 0.000515 -0.000824 -0.012470 13.79656 5.32395 6.21512 -0.000515 -0.000824 0.012470 20.54044 5.83335 1.62656 0.004900 -0.011128 0.023145 18.67043 5.83335 7.82954 -0.004900 -0.011128 -0.023145 8.64750 2.26129 7.88882 -0.004900 0.011128 -0.023145 10.51751 2.26129 1.68583 0.004900 0.011128 0.023145 19.81661 2.07642 6.45126 -0.005348 -0.006022 -0.006678 19.39425 2.07642 3.00484 0.005348 -0.006022 0.006678 9.37133 6.01822 3.06412 0.005348 0.006022 0.006678 9.79369 6.01822 6.51053 -0.005348 0.006022 -0.006678 3.68558 2.99332 3.29163 0.000308 0.001897 -0.017468 15.47943 2.99332 6.28301 -0.000308 0.001897 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2.02071 6.38594 -0.002073 -0.001316 -0.004725 25.36070 6.07393 6.32667 -0.002073 0.001316 -0.004725 13.85017 6.07393 3.12943 0.002073 0.001316 0.004725 22.90012 3.19057 2.66776 0.002586 -0.005808 -0.002635 16.31074 3.19057 6.78834 -0.002586 -0.005808 0.002635 6.28782 4.90407 6.84762 -0.002586 0.005808 0.002635 12.87720 4.90407 2.72703 0.002586 0.005808 -0.002635 13.16796 -0.00000 7.76054 -0.006069 0.000000 -0.006481 5.99705 -0.00000 1.81411 0.006069 -0.000000 0.006481 12.26523 -0.00000 9.08762 0.001363 0.000000 -0.005733 6.89978 -0.00000 0.48703 -0.001363 -0.000000 0.005733 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1724741790 eV energy without entropy= -677.1724741790 energy(sigma->0) = -677.17247418 d Force = 0.7534375E-03[ 0.371E-03, 0.114E-02] d Energy = 0.7856464E-03-0.322E-04 d Force = 0.8746295E+00[ 0.873E+00, 0.877E+00] d Ewald =-0.4953935E+00 0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000786 1 .order -0.000776 -0.001220 -0.000331 (g-gl).g = 0.404E-02 g.g = 0.365E-02 gl.gl = 0.520E-02 g(Force) = 0.350E-02 g(Stress)= 0.155E-03 ortho =-0.466E-04 gamma = 0.77699 trial = 0.33745 opt step = 0.46305 (harmonic = 0.46305) maximal distance =0.00383701 next E = -677.172526 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1754150E-04 (-0.3350274E-02) number of electron 560.0000079 magnetization augmentation part 35.1256401 magnetization free energy = -0.677172492247E+03 energy without entropy= -0.677172492247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6030509E-04 (-0.8658406E-04) number of electron 560.0000079 magnetization augmentation part 35.1238190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 1.0997 free energy = -0.677172552552E+03 energy without entropy= -0.677172552552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8924537E-05 (-0.2681758E-05) number of electron 560.0000079 magnetization augmentation part 35.1238190 magnetization free energy = -0.677172543628E+03 energy without entropy= -0.677172543628E+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 -35.7036 2 -35.7036 3 -35.2999 4 -35.2999 5 -35.2909 6 -35.2909 7 -35.2909 8 -35.2909 9 -39.3454 10 -40.3065 11 -39.2282 12 -39.2282 13 -39.1969 14 -39.1969 15 -39.1969 16 -39.1969 17 -95.1349 18 -95.1349 19 -95.1349 20 -95.1349 21 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-38.3347 105 -38.3347 106 -38.3347 107 -38.6573 108 -38.6573 109 -38.6573 110 -38.6573 111 -38.8580 112 -38.8579 113 -38.8580 114 -38.8579 115 -38.4182 116 -38.4182 117 -38.4182 118 -38.4182 119 -38.7789 120 -38.7789 121 -38.7789 122 -38.7789 123 -38.4397 124 -38.4398 125 -38.4397 126 -38.4398 127 -38.7547 128 -38.7547 129 -38.8258 130 -38.8258 E-fermi : -0.3097 XC(G=0): -8.3854 alpha+bet : -7.4940 Fermi energy: -0.3096938458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4187 2.00000 2 -28.4187 2.00000 3 -28.0362 2.00000 4 -28.0359 2.00000 5 -28.0147 2.00000 6 -28.0144 2.00000 7 -28.0094 2.00000 8 -28.0094 2.00000 9 -23.5074 2.00000 10 -23.5002 2.00000 11 -23.4466 2.00000 12 -23.4448 2.00000 13 -23.4264 2.00000 14 -23.4166 2.00000 15 -23.3775 2.00000 16 -23.3701 2.00000 17 -20.3250 2.00000 18 -20.3065 2.00000 19 -20.0824 2.00000 20 -20.0661 2.00000 21 -20.0567 2.00000 22 -20.0551 2.00000 23 -19.9748 2.00000 24 -19.9717 2.00000 25 -19.8881 2.00000 26 -19.8838 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0.000000 -0.006899 2.23745 -0.00000 6.15190 -0.008105 -0.000000 0.009281 16.92713 -0.00000 3.42300 0.008105 0.000000 -0.009281 23.57478 6.32092 1.12350 -0.007061 -0.006579 -0.001555 15.63514 6.32092 8.33296 0.007061 -0.006579 0.001555 5.61247 1.77425 8.39218 0.007061 0.006579 0.001555 13.55211 1.77425 1.18272 -0.007061 0.006579 -0.001555 20.59938 3.69510 8.79224 0.008011 -0.004000 0.004227 18.61054 3.69510 0.66422 -0.008011 -0.004000 -0.004227 8.58787 4.40006 0.72344 -0.008011 0.004000 -0.004227 10.57671 4.40006 8.85146 0.008011 0.004000 0.004227 21.09173 4.22498 3.95204 0.004164 0.021168 0.009217 18.11819 4.22498 5.50443 -0.004164 0.021168 -0.009217 8.09552 3.87019 5.56365 -0.004164 -0.021168 -0.009217 11.06906 3.87019 4.01126 0.004164 -0.021168 0.009217 20.96205 5.02564 6.24395 -0.015260 0.003925 -0.008437 18.24787 5.02564 3.21251 0.015260 0.003925 0.008437 8.22520 3.06952 3.27173 0.015260 -0.003925 0.008437 10.93938 3.06952 6.30317 -0.015260 -0.003925 -0.008437 21.06148 6.62596 4.37370 0.007647 -0.016656 0.007492 18.14844 6.62596 5.08276 -0.007647 -0.016656 -0.007492 8.12577 1.46921 5.14198 -0.007647 0.016656 -0.007492 11.03881 1.46921 4.43292 0.007647 0.016656 0.007492 20.61886 1.34109 9.48009 -0.008565 -0.004542 -0.003429 18.59106 1.34109 -0.02362 0.008565 -0.004542 0.003429 8.56839 6.75407 0.03560 0.008565 0.004542 0.003429 10.59619 6.75407 9.53931 -0.008565 0.004542 -0.003429 21.57744 3.10617 1.45742 -0.013786 -0.000275 -0.004818 17.63248 3.10617 7.99904 0.013786 -0.000275 0.004818 7.60981 4.98900 8.05826 0.013786 0.000275 0.004818 11.55477 4.98900 1.51664 -0.013786 0.000275 -0.004818 23.00027 5.34982 4.97791 0.009700 0.002023 -0.006209 16.20965 5.34982 4.47856 -0.009700 0.002023 0.006209 6.18698 2.74535 4.53778 -0.009700 -0.002023 0.006209 12.97760 2.74535 5.03712 0.009700 -0.002023 -0.006209 3.44151 2.68642 0.12500 0.029284 0.001723 -0.004160 15.72307 2.68642 9.44990 -0.029284 0.001723 0.004160 25.74574 5.40875 9.39068 -0.029284 -0.001723 0.004160 13.46418 5.40875 0.06578 0.029284 -0.001723 -0.004160 1.11811 -0.00000 3.29443 -0.002873 0.000000 -0.009298 18.04647 -0.00000 6.28048 0.002873 -0.000000 0.009298 9.99824 -0.00000 6.78961 0.010571 -0.000000 0.017825 9.16634 -0.00000 2.78529 -0.010571 0.000000 -0.017825 3.77367 2.77100 6.27463 0.001039 -0.003423 0.015731 15.39091 2.77100 3.30028 -0.001039 -0.003423 -0.015731 25.41358 5.32417 3.24106 -0.001039 0.003423 -0.015731 13.79634 5.32417 6.21541 0.001039 0.003423 0.015731 20.53979 5.83358 1.62694 0.011816 -0.012885 0.015973 18.67014 5.83358 7.82952 -0.011816 -0.012885 -0.015973 8.64747 2.26158 7.88874 -0.011816 0.012885 -0.015973 10.51711 2.26158 1.68616 0.011816 0.012885 0.015973 19.81606 2.07647 6.45140 -0.004312 -0.007380 -0.006615 19.39386 2.07647 3.00506 0.004312 -0.007380 0.006615 9.37119 6.01870 3.06428 0.004312 0.007380 0.006615 9.79339 6.01870 6.51062 -0.004312 0.007380 -0.006615 3.68548 2.99357 3.29160 0.003168 -0.000945 -0.016120 15.47910 2.99357 6.28330 -0.003168 -0.000945 0.016120 25.50177 5.10160 6.22408 -0.003168 0.000945 0.016120 13.70815 5.10160 3.23238 0.003168 0.000945 -0.016120 12.23964 -0.00000 8.10571 0.018079 -0.000000 0.007795 6.92494 -0.00000 1.46919 -0.018079 0.000000 -0.007795 1.96864 -0.00000 2.79218 -0.007825 -0.000000 0.017162 17.19594 -0.00000 6.78272 0.007825 0.000000 -0.017162 1.43473 -0.00000 4.23921 -0.015776 -0.000000 0.019599 17.72986 -0.00000 5.33570 0.015776 0.000000 -0.019599 10.90734 -0.00000 7.21510 -0.006964 0.000000 -0.000407 8.25724 -0.00000 2.35980 0.006964 -0.000000 0.000407 9.39353 -0.00000 7.55162 -0.002649 0.000000 -0.009367 9.77105 -0.00000 2.02329 0.002649 -0.000000 0.009367 4.39330 2.45183 7.00254 0.001591 0.007929 -0.007978 14.77128 2.45183 2.57236 -0.001591 0.007929 0.007978 24.79395 5.64334 2.51314 -0.001591 -0.007929 0.007978 14.41597 5.64334 6.94332 0.001591 -0.007929 -0.007978 3.17537 2.01207 6.08734 -0.000736 0.006913 0.001299 15.98921 2.01207 3.48757 0.000736 0.006913 -0.001299 26.01188 6.08310 3.42835 0.000736 -0.006913 -0.001299 13.19804 6.08310 6.02812 -0.000736 -0.006913 0.001299 21.45967 5.81801 1.25965 -0.010346 -0.000965 0.000698 17.75025 5.81801 8.19681 0.010346 -0.000965 -0.000698 7.72758 2.27715 8.25603 0.010346 0.000965 -0.000698 11.43700 2.27715 1.31887 -0.010346 0.000965 0.000698 20.64958 6.27843 2.49974 -0.013122 -0.001270 -0.004211 18.56034 6.27843 6.95673 0.013122 -0.001270 0.004211 8.53767 1.81673 7.01595 0.013122 0.001270 0.004211 10.62691 1.81673 2.55896 -0.013122 0.001270 -0.004211 20.66253 1.58887 6.38694 -0.001519 0.013376 -0.001653 18.54739 1.58887 3.06952 0.001519 0.013376 0.001653 8.52472 6.50630 3.12874 0.001519 -0.013376 0.001653 10.63986 6.50630 6.44616 -0.001519 -0.013376 -0.001653 19.09877 1.39386 6.38253 0.003639 0.008663 -0.001963 20.11116 1.39386 3.07394 -0.003639 0.008663 0.001963 10.08849 6.70131 3.13316 -0.003639 -0.008663 0.001963 9.07609 6.70131 6.44175 0.003639 -0.008663 -0.001963 3.82725 2.02085 3.18893 0.000428 0.002627 0.004532 15.33733 2.02085 6.38598 -0.000428 0.002627 -0.004532 25.36000 6.07431 6.32676 -0.000428 -0.002627 -0.004532 13.84992 6.07431 3.12971 0.000428 -0.002627 0.004532 22.89955 3.19081 2.66776 0.002348 -0.006905 -0.002944 16.31037 3.19081 6.78870 -0.002348 -0.006905 0.002944 6.28770 4.90435 6.84792 -0.002348 0.006905 0.002944 12.87688 4.90435 2.72698 0.002348 0.006905 -0.002944 13.16795 -0.00000 7.76069 -0.013428 0.000000 -0.005522 5.99663 -0.00000 1.81421 0.013428 -0.000000 0.005522 12.26518 -0.00000 9.08766 -0.000103 0.000000 -0.003084 6.89940 -0.00000 0.48724 0.000103 -0.000000 0.003084 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1725436279 eV energy without entropy= -677.1725436279 energy(sigma->0) = -677.17254363 d Force = 0.8657658E-04[ 0.349E-04, 0.138E-03] d Energy = 0.6944892E-04 0.171E-04 d Force = 0.3244107E+00[ 0.324E+00, 0.325E+00] d Ewald =-0.1854966E+00 0.510E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3466178E-03 (-0.5301898E-02) number of electron 560.0000079 magnetization augmentation part 35.1265550 magnetization free energy = -0.677172899170E+03 energy without entropy= -0.677172899170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9107498E-04 (-0.1358783E-03) number of electron 560.0000079 magnetization augmentation part 35.1245464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.677172990245E+03 energy without entropy= -0.677172990245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1204223E-04 (-0.3454842E-05) number of electron 560.0000079 magnetization augmentation part 35.1240323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 1.0558 2.0161 free energy = -0.677172978203E+03 energy without entropy= -0.677172978203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.3377289E-05 (-0.2093494E-05) number of electron 560.0000079 magnetization augmentation part 35.1240323 magnetization free energy = -0.677172974826E+03 energy without entropy= -0.677172974826E+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 -35.7044 2 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0.005435 0.003179 -0.002653 15.72333 2.68634 9.45033 -0.005435 0.003179 0.002653 25.74626 5.40907 9.39139 -0.005435 -0.003179 0.002653 13.46495 5.40907 0.06622 0.005435 -0.003179 -0.002653 1.11824 -0.00000 3.29515 -0.016443 -0.000000 0.011621 18.04711 -0.00000 6.28034 0.016443 0.000000 -0.011621 9.99887 -0.00000 6.79012 0.004822 -0.000000 0.005602 9.16648 -0.00000 2.78537 -0.004822 0.000000 -0.005602 3.77406 2.77115 6.27515 -0.002659 -0.000963 0.008438 15.39128 2.77115 3.30034 0.002659 -0.000963 -0.008438 25.41421 5.32426 3.24140 0.002659 0.000963 -0.008438 13.79699 5.32426 6.21621 -0.002659 0.000963 0.008438 20.54043 5.83339 1.62806 0.007047 -0.018848 -0.000488 18.67078 5.83339 7.82955 -0.007047 -0.018848 0.000488 8.64785 2.26202 7.88849 -0.007047 0.018848 0.000488 10.51750 2.26202 1.68700 0.007047 0.018848 -0.000488 19.81659 2.07631 6.45181 0.000703 0.005039 -0.004815 19.39461 2.07631 3.00580 -0.000703 0.005039 0.004815 9.37168 6.01910 3.06474 -0.000703 -0.005039 0.004815 9.79367 6.01910 6.51075 0.000703 -0.005039 -0.004815 3.68570 2.99370 3.29134 0.007135 0.001590 -0.009963 15.47965 2.99370 6.28415 -0.007135 0.001590 0.009963 25.50258 5.10171 6.22521 -0.007135 -0.001590 0.009963 13.70863 5.10171 3.23240 0.007135 -0.001590 -0.009963 12.24053 -0.00000 8.10614 0.008798 0.000000 -0.001566 6.92482 -0.00000 1.46935 -0.008798 -0.000000 0.001566 1.96864 -0.00000 2.79360 0.008787 -0.000000 0.007316 17.19671 -0.00000 6.78189 -0.008787 0.000000 -0.007316 1.43427 -0.00000 4.24042 -0.018058 -0.000000 0.008800 17.73108 -0.00000 5.33507 0.018058 0.000000 -0.008800 10.90775 -0.00000 7.21544 -0.000455 -0.000000 0.004221 8.25759 -0.00000 2.36005 0.000455 0.000000 -0.004221 9.39381 -0.00000 7.55165 -0.004662 0.000000 -0.003107 9.77154 -0.00000 2.02384 0.004662 -0.000000 0.003107 4.39385 2.45216 7.00274 0.004628 0.005124 -0.003254 14.77150 2.45216 2.57275 -0.004628 0.005124 0.003254 24.79443 5.64326 2.51381 -0.004628 -0.005124 0.003254 14.41678 5.64326 6.94380 0.004628 -0.005124 -0.003254 3.17570 2.01226 6.08786 -0.000048 0.006701 0.002383 15.98964 2.01226 3.48763 0.000048 0.006701 -0.002383 26.01257 6.08316 3.42869 0.000048 -0.006701 -0.002383 13.19863 6.08316 6.02892 -0.000048 -0.006701 0.002383 21.46007 5.81818 1.26022 -0.008780 -0.000333 0.002362 17.75114 5.81818 8.19739 0.008780 -0.000333 -0.002362 7.72821 2.27723 8.25633 0.008780 0.000333 -0.002362 11.43714 2.27723 1.31916 -0.008780 0.000333 0.002362 20.64988 6.27839 2.50040 -0.009462 0.005952 0.009029 18.56133 6.27839 6.95721 0.009462 0.005952 -0.009029 8.53840 1.81702 7.01615 0.009462 -0.005952 -0.009029 10.62695 1.81702 2.55934 -0.009462 -0.005952 0.009029 20.66328 1.58906 6.38811 -0.001983 0.010489 -0.001844 18.54793 1.58906 3.06951 0.001983 0.010489 0.001844 8.52500 6.50635 3.12845 0.001983 -0.010489 0.001844 10.64035 6.50635 6.44704 -0.001983 -0.010489 -0.001844 19.09934 1.39403 6.38263 -0.000598 0.000992 -0.002467 20.11187 1.39403 3.07498 0.000598 0.000992 0.002467 10.08894 6.70139 3.13392 0.000598 -0.000992 0.002467 9.07641 6.70139 6.44157 -0.000598 -0.000992 -0.002467 3.82753 2.02097 3.18928 -0.000532 0.000846 0.003081 15.33781 2.02097 6.38621 0.000532 0.000846 -0.003081 25.36074 6.07444 6.32727 0.000532 -0.000846 -0.003081 13.85046 6.07444 3.13034 -0.000532 -0.000846 0.003081 22.90025 3.19083 2.66821 0.000574 -0.007393 -0.004308 16.31095 3.19083 6.78940 -0.000574 -0.007393 0.004308 6.28802 4.90459 6.84834 -0.000574 0.007393 0.004308 12.87732 4.90459 2.72715 0.000574 0.007393 -0.004308 13.16855 -0.00000 7.76096 -0.005511 0.000000 -0.007489 5.99679 -0.00000 1.81453 0.005511 -0.000000 0.007489 12.26597 -0.00000 9.08783 0.001045 -0.000000 0.007788 6.89938 -0.00000 0.48766 -0.001045 0.000000 -0.007788 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1729748257 eV energy without entropy= -677.1729748257 energy(sigma->0) = -677.17297483 d Force = 0.4109054E-03[ 0.297E-03, 0.524E-03] d Energy = 0.4311978E-03-0.203E-04 d Force =-0.5371678E+00[-0.538E+00,-0.537E+00] d Ewald =-0.9191138E+00 0.382E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000431 1 .order -0.000420 -0.000536 -0.000304 (g-gl).g = 0.127E-02 g.g = 0.145E-02 gl.gl = 0.365E-02 g(Force) = 0.135E-02 g(Stress)= 0.102E-03 ortho = 0.735E-04 gamma = 0.34773 trial = 0.36257 opt step = 0.83845 (harmonic = 0.83845) maximal distance =0.00311006 next E = -677.173163 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8897016E-04 (-0.9208137E-02) number of electron 560.0000079 magnetization augmentation part 35.1283894 magnetization free energy = -0.677173067173E+03 energy without entropy= -0.677173067173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1627001E-03 (-0.2411479E-03) number of electron 560.0000079 magnetization augmentation part 35.1256907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 0.9990 free energy = -0.677173229873E+03 energy without entropy= -0.677173229873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2084099E-04 (-0.5910277E-05) number of electron 560.0000079 magnetization augmentation part 35.1250181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 1.0504 2.0185 free energy = -0.677173209032E+03 energy without entropy= -0.677173209032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.5808608E-05 (-0.3696898E-05) number of electron 560.0000079 magnetization augmentation part 35.1250181 magnetization free energy = -0.677173203224E+03 energy without entropy= -0.677173203224E+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 -35.7052 2 -35.7052 3 -35.2976 4 -35.2976 5 -35.2904 6 -35.2904 7 -35.2904 8 -35.2904 9 -39.3470 10 -40.3002 11 -39.2332 12 -39.2332 13 -39.2006 14 -39.2006 15 -39.2006 16 -39.2006 17 -95.1350 18 -95.1350 19 -95.1350 20 -95.1350 21 -95.0361 22 -95.0361 23 -95.0361 24 -95.0361 25 -94.1759 26 -94.1759 27 -94.2400 28 -94.2400 29 -93.3940 30 -93.3941 31 -93.3940 32 -93.3941 33 -74.6092 34 -74.6092 35 -74.6092 36 -74.6092 37 -74.5718 38 -74.5718 39 -74.5718 40 -74.5718 41 -74.6596 42 -74.6596 43 -74.6596 44 -74.6596 45 -74.8037 46 -74.8037 47 -74.8037 48 -74.8037 49 -74.7750 50 -74.7750 51 -74.7750 52 -74.7750 53 -74.6626 54 -74.6626 55 -74.6626 56 -74.6626 57 -74.7006 58 -74.7006 59 -74.7006 60 -74.7006 61 -74.3403 62 -74.3403 63 -74.3403 64 -74.3403 65 -75.6000 66 -75.6000 67 -75.0869 68 -75.0869 69 -75.3823 70 -75.3823 71 -75.3823 72 -75.3823 73 -74.9836 74 -74.9836 75 -74.9836 76 -74.9836 77 -75.0733 78 -75.0733 79 -75.0733 80 -75.0733 81 -75.2407 82 -75.2407 83 -75.2407 84 -75.2407 85 -75.2165 86 -75.2165 87 -39.0977 88 -39.0977 89 -38.8443 90 -38.8443 91 -38.1142 92 -38.1142 93 -39.1620 94 -39.1620 95 -38.4214 96 -38.4214 97 -38.4214 98 -38.4214 99 -39.0355 100 -39.0355 101 -39.0355 102 -39.0355 103 -38.3392 104 -38.3392 105 -38.3392 106 -38.3392 107 -38.6707 108 -38.6707 109 -38.6707 110 -38.6707 111 -38.8597 112 -38.8596 113 -38.8597 114 -38.8596 115 -38.4240 116 -38.4241 117 -38.4240 118 -38.4241 119 -38.7807 120 -38.7807 121 -38.7807 122 -38.7807 123 -38.4428 124 -38.4429 125 -38.4428 126 -38.4429 127 -38.7616 128 -38.7616 129 -38.8343 130 -38.8343 E-fermi : -0.3127 XC(G=0): -8.3846 alpha+bet : -7.4929 Fermi energy: -0.3126590702 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4202 2.00000 2 -28.4202 2.00000 3 -28.0341 2.00000 4 -28.0338 2.00000 5 -28.0143 2.00000 6 -28.0139 2.00000 7 -28.0089 2.00000 8 -28.0089 2.00000 9 -23.5125 2.00000 10 -23.5053 2.00000 11 -23.4517 2.00000 12 -23.4499 2.00000 13 -23.4195 2.00000 14 -23.4097 2.00000 15 -23.3705 2.00000 16 -23.3630 2.00000 17 -20.3252 2.00000 18 -20.3066 2.00000 19 -20.0883 2.00000 20 -20.0723 2.00000 21 -20.0605 2.00000 22 -20.0588 2.00000 23 -19.9796 2.00000 24 -19.9765 2.00000 25 -19.8900 2.00000 26 -19.8856 2.00000 27 -19.8453 2.00000 28 -19.8403 2.00000 29 -19.7802 2.00000 30 -19.7692 2.00000 31 -19.7525 2.00000 32 -19.7385 2.00000 33 -19.7165 2.00000 34 -19.6978 2.00000 35 -19.6307 2.00000 36 -19.6272 2.00000 37 -19.5164 2.00000 38 -19.5036 2.00000 39 -19.3634 2.00000 40 -19.3395 2.00000 41 -19.3385 2.00000 42 -19.3066 2.00000 43 -19.3005 2.00000 44 -19.2928 2.00000 45 -19.2864 2.00000 46 -19.2823 2.00000 47 -19.2794 2.00000 48 -19.2532 2.00000 49 -19.2408 2.00000 50 -19.2200 2.00000 51 -19.1980 2.00000 52 -19.1980 2.00000 53 -19.1966 2.00000 54 -19.1633 2.00000 55 -19.1564 2.00000 56 -19.1543 2.00000 57 -19.1517 2.00000 58 -19.1296 2.00000 59 -19.1066 2.00000 60 -19.0868 2.00000 61 -19.0570 2.00000 62 -19.0379 2.00000 63 -13.8444 2.00000 64 -13.8400 2.00000 65 -13.8209 2.00000 66 -13.8205 2.00000 67 -13.1256 2.00000 68 -13.1232 2.00000 69 -12.9863 2.00000 70 -12.9841 2.00000 71 -11.9479 2.00000 72 -11.9473 2.00000 73 -11.9044 2.00000 74 -11.9026 2.00000 75 -11.8841 2.00000 76 -11.8836 2.00000 77 -11.5966 2.00000 78 -11.5908 2.00000 79 -11.5814 2.00000 80 -11.5730 2.00000 81 -11.5574 2.00000 82 -11.5488 2.00000 83 -11.5347 2.00000 84 -11.5341 2.00000 85 -11.5326 2.00000 86 -11.5240 2.00000 87 -11.5172 2.00000 88 -11.5083 2.00000 89 -11.4945 2.00000 90 -11.4908 2.00000 91 -11.4872 2.00000 92 -11.4781 2.00000 93 -11.4710 2.00000 94 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-6.3447 2.00000 145 -6.2482 2.00000 146 -6.2029 2.00000 147 -6.0770 2.00000 148 -6.0248 2.00000 149 -5.6210 2.00000 150 -5.5782 2.00000 151 -5.5483 2.00000 152 -5.5081 2.00000 153 -5.4876 2.00000 154 -5.4868 2.00000 155 -5.2622 2.00000 156 -5.1889 2.00000 157 -5.1556 2.00000 158 -4.9249 2.00000 159 -4.9167 2.00000 160 -4.9063 2.00000 161 -4.7307 2.00000 162 -4.7190 2.00000 163 -4.5185 2.00000 164 -4.5175 2.00000 165 -4.3685 2.00000 166 -4.3607 2.00000 167 -4.3384 2.00000 168 -4.2933 2.00000 169 -3.9790 2.00000 170 -3.8891 2.00000 171 -3.7909 2.00000 172 -3.7537 2.00000 173 -3.7377 2.00000 174 -3.7006 2.00000 175 -3.6442 2.00000 176 -3.6438 2.00000 177 -3.6417 2.00000 178 -3.6176 2.00000 179 -3.6108 2.00000 180 -3.5968 2.00000 181 -3.5867 2.00000 182 -3.5316 2.00000 183 -3.4520 2.00000 184 -3.4224 2.00000 185 -3.3884 2.00000 186 -3.3743 2.00000 187 -3.3332 2.00000 188 -3.3132 2.00000 189 -3.2898 2.00000 190 -3.2559 2.00000 191 -3.2378 2.00000 192 -3.2048 2.00000 193 -3.1925 2.00000 194 -3.1721 2.00000 195 -3.1681 2.00000 196 -3.1316 2.00000 197 -3.1078 2.00000 198 -3.0601 2.00000 199 -3.0283 2.00000 200 -3.0192 2.00000 201 -2.9756 2.00000 202 -2.9120 2.00000 203 -2.8638 2.00000 204 -2.8490 2.00000 205 -2.8434 2.00000 206 -2.7881 2.00000 207 -2.7715 2.00000 208 -2.7518 2.00000 209 -2.7253 2.00000 210 -2.6665 2.00000 211 -2.5590 2.00000 212 -2.5557 2.00000 213 -2.5427 2.00000 214 -2.5056 2.00000 215 -2.4696 2.00000 216 -2.4523 2.00000 217 -2.4071 2.00000 218 -2.3464 2.00000 219 -2.2158 2.00000 220 -2.2102 2.00000 221 -2.1801 2.00000 222 -2.1114 2.00000 223 -2.1039 2.00000 224 -2.0970 2.00000 225 -2.0867 2.00000 226 -2.0435 2.00000 227 -2.0336 2.00000 228 -2.0154 2.00000 229 -2.0052 2.00000 230 -2.0003 2.00000 231 -1.9847 2.00000 232 -1.9577 2.00000 233 -1.9565 2.00000 234 -1.9301 2.00000 235 -1.8878 2.00000 236 -1.8579 2.00000 237 -1.8388 2.00000 238 -1.8375 2.00000 239 -1.6890 2.00000 240 -1.6354 2.00000 241 -1.6259 2.00000 242 -1.5887 2.00000 243 -1.5749 2.00000 244 -1.5239 2.00000 245 -1.4981 2.00000 246 -1.4879 2.00000 247 -1.3879 2.00000 248 -1.3568 2.00000 249 -1.3497 2.00000 250 -1.3315 2.00000 251 -1.3292 2.00000 252 -1.2781 2.00000 253 -1.2713 2.00000 254 -1.2541 2.00000 255 -1.2488 2.00000 256 -1.2150 2.00000 257 -1.1806 2.00000 258 -1.1656 2.00000 259 -1.1571 2.00000 260 -1.1387 2.00000 261 -1.1074 2.00000 262 -1.0945 2.00000 263 -1.0866 2.00000 264 -1.0809 2.00000 265 -1.0597 2.00000 266 -1.0320 2.00000 267 -1.0244 2.00000 268 -1.0049 2.00000 269 -0.9890 2.00000 270 -0.9825 2.00000 271 -0.9763 2.00000 272 -0.9552 2.00000 273 -0.9535 2.00000 274 -0.9193 2.00000 275 -0.8935 2.00000 276 -0.8675 2.00000 277 -0.8537 2.00000 278 -0.8139 2.00000 279 -0.6430 2.00000 280 -0.6331 2.00000 281 4.1975 0.00000 282 5.2902 0.00000 283 5.4248 0.00000 284 5.8242 0.00000 285 5.8264 0.00000 286 6.0892 0.00000 287 6.1147 0.00000 288 6.1989 0.00000 289 6.2771 0.00000 290 6.3645 0.00000 291 6.5760 0.00000 292 6.6229 0.00000 293 6.7561 0.00000 294 6.7584 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0.004784 0.000000 -0.010100 5.99701 -0.00000 1.81495 -0.004784 -0.000000 0.010100 12.26699 -0.00000 9.08806 0.002573 -0.000000 0.022225 6.89936 -0.00000 0.48821 -0.002573 0.000000 -0.022225 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1732032236 eV energy without entropy= -677.1732032236 energy(sigma->0) = -677.17320322 d Force = 0.1935245E-03[-0.322E-05, 0.390E-03] d Energy = 0.2283979E-03-0.349E-04 d Force =-0.7068209E+00[-0.708E+00,-0.706E+00] d Ewald =-0.1208114E+01 0.501E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2559161E-03 (-0.2141044E-02) number of electron 560.0000080 magnetization augmentation part 35.1269509 magnetization free energy = -0.677173464948E+03 energy without entropy= -0.677173464948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3884291E-04 (-0.5577743E-04) number of electron 560.0000080 magnetization augmentation part 35.1255605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.677173503791E+03 energy without entropy= -0.677173503791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4274480E-05 (-0.1132053E-05) number of electron 560.0000080 magnetization augmentation part 35.1255605 magnetization free energy = -0.677173499517E+03 energy without entropy= -0.677173499517E+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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6.70148 3.13545 0.004366 0.009075 0.002964 9.07710 6.70148 6.44131 -0.004366 0.009075 -0.002964 3.82813 2.02115 3.19000 -0.001973 -0.002297 0.000513 15.33895 2.02115 6.38676 0.001973 -0.002297 -0.000513 25.36250 6.07460 6.32840 0.001973 0.002297 -0.000513 13.85167 6.07460 3.13163 -0.001973 0.002297 0.000513 22.90188 3.19076 2.66914 -0.000689 -0.008290 -0.005767 16.31229 3.19076 6.79089 0.000689 -0.008290 0.005767 6.28875 4.90500 6.84925 0.000689 0.008290 0.005767 12.87833 4.90500 2.72750 -0.000689 0.008290 -0.005767 13.16992 -0.00000 7.76152 0.007740 0.000000 -0.010685 5.99716 -0.00000 1.81524 -0.007740 -0.000000 0.010685 12.26766 -0.00000 9.08840 0.003007 -0.000000 0.019707 6.89942 -0.00000 0.48836 -0.003007 0.000000 -0.019707 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1734995168 eV energy without entropy= -677.1734995168 energy(sigma->0) = -677.17349952 d Force = 0.2773906E-03[ 0.262E-03, 0.292E-03] d Energy = 0.2962931E-03-0.189E-04 d Force =-0.4171269E+00[-0.417E+00,-0.417E+00] d Ewald =-0.6327930E+00 0.216E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000296 1 .order -0.000291 -0.000306 -0.000276 (g-gl).g = 0.263E-02 g.g = 0.263E-02 gl.gl = 0.145E-02 g(Force) = 0.253E-02 g(Stress)= 0.950E-04 ortho = 0.289E-05 gamma = 1.81337 trial = 0.11602 opt step = 0.46408 (harmonic = 1.20423) maximal distance =0.00298812 next E = -677.174789 (d E = -0.00159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3112503E-03 (-0.1905153E-01) number of electron 560.0000082 magnetization augmentation part 35.1300046 magnetization free energy = -0.677173815042E+03 energy without entropy= -0.677173815042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3315883E-03 (-0.4801645E-03) number of electron 560.0000082 magnetization augmentation part 35.1257611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 0.9597 free energy = -0.677174146630E+03 energy without entropy= -0.677174146630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3741013E-04 (-0.1102397E-04) number of electron 560.0000082 magnetization augmentation part 35.1250429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 1.1367 1.5089 free energy = -0.677174109220E+03 energy without entropy= -0.677174109220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1100069E-04 (-0.5950165E-05) number of electron 560.0000082 magnetization augmentation part 35.1256105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.1207 1.0136 1.0136 free energy = -0.677174098219E+03 energy without entropy= -0.677174098219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1600776E-05 (-0.1032294E-05) number of electron 560.0000082 magnetization augmentation part 35.1256105 magnetization free energy = -0.677174096618E+03 energy without entropy= -0.677174096618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------- 13.41168 -0.00000 3.91908 0.001615 -0.000000 0.002416 5.75758 -0.00000 5.65917 -0.001615 0.000000 -0.002416 3.03971 -0.00000 9.18501 0.001560 -0.000000 0.002895 16.12955 -0.00000 0.39323 -0.001560 0.000000 -0.002895 23.14256 4.93206 8.05664 -0.006309 -0.000420 0.003134 16.07544 4.93206 1.40612 0.006309 -0.000420 -0.003134 6.05107 3.16377 1.46386 0.006309 0.000420 -0.003134 13.11819 3.16377 8.11438 -0.006309 0.000420 0.003134 9.58463 -0.00000 4.78912 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.57244 4.04791 4.81799 0.000000 0.000000 -0.000000 14.59682 4.04791 4.76025 0.000000 0.000000 -0.000000 19.84332 3.95976 2.29655 -0.002409 -0.014045 0.001722 19.37469 3.95976 7.16620 0.002409 -0.014045 -0.001722 9.35032 4.13607 7.22395 0.002409 0.014045 -0.001722 9.81894 4.13607 2.35429 -0.002409 0.014045 0.001722 21.51491 5.28141 4.89277 0.016140 -0.009504 0.003905 17.70310 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-0.00000 0.48881 -0.004064 0.000000 -0.011380 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1740966182 eV energy without entropy= -677.1740966182 energy(sigma->0) = -677.17409662 d Force = 0.5728607E-03[ 0.359E-03, 0.787E-03] d Energy = 0.5971015E-03-0.242E-04 d Force =-0.1252176E+01[-0.125E+01,-0.125E+01] d Ewald =-0.1899079E+01 0.647E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1283041E-02 (-0.7668728E-01) number of electron 560.0000085 magnetization augmentation part 35.1348353 magnetization free energy = -0.677172815178E+03 energy without entropy= -0.677172815178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1384703E-02 (-0.1961744E-02) number of electron 560.0000084 magnetization augmentation part 35.1261515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.677174199881E+03 energy without entropy= -0.677174199881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1512551E-03 (-0.4351134E-04) number of electron 560.0000084 magnetization augmentation part 35.1245966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 1.1398 1.4929 free energy = -0.677174048626E+03 energy without entropy= -0.677174048626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4198545E-04 (-0.2342643E-04) number of electron 560.0000084 magnetization augmentation part 35.1256658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.1026 1.0142 1.0142 free energy = -0.677174006640E+03 energy without entropy= -0.677174006640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2210283E-05 (-0.4549584E-05) number of electron 560.0000084 magnetization augmentation part 35.1256658 magnetization free energy = -0.677174004430E+03 energy without entropy= -0.677174004430E+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 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1740044301 eV energy without entropy= -677.1740044301 energy(sigma->0) = -677.17400443 d Force =-0.1111540E-03[-0.940E-03, 0.718E-03] d Energy =-0.9218817E-04-0.190E-04 d Force =-0.2507902E+01[-0.251E+01,-0.251E+01] d Ewald =-0.3801276E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1153635E-03 (-0.2484522E-01) number of electron 560.0000083 magnetization augmentation part 35.1210512 magnetization free energy = -0.677173891277E+03 energy without entropy= -0.677173891277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4348661E-03 (-0.6322751E-03) number of electron 560.0000083 magnetization augmentation part 35.1260972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 0.9350 free energy = -0.677174326143E+03 energy without entropy= -0.677174326143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5179718E-04 (-0.1439047E-04) number of electron 560.0000083 magnetization augmentation part 35.1269766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 1.1864 1.4097 free energy = -0.677174274346E+03 energy without entropy= -0.677174274346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1265767E-04 (-0.7885381E-05) number of electron 560.0000083 magnetization augmentation part 35.1263627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.0302 1.0095 1.0095 free energy = -0.677174261688E+03 energy without entropy= -0.677174261688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.1977576E-05 (-0.1285132E-05) number of electron 560.0000083 magnetization augmentation part 35.1263627 magnetization free energy = -0.677174263666E+03 energy without entropy= -0.677174263666E+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 -35.7124 2 -35.7124 3 -35.3001 4 -35.3001 5 -35.2911 6 -35.2911 7 -35.2911 8 -35.2911 9 -39.3661 10 -40.3033 11 -39.2399 12 -39.2400 13 -39.1964 14 -39.1964 15 -39.1964 16 -39.1964 17 -95.1405 18 -95.1405 19 -95.1405 20 -95.1405 21 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-38.3493 105 -38.3493 106 -38.3493 107 -38.6675 108 -38.6675 109 -38.6675 110 -38.6675 111 -38.8592 112 -38.8591 113 -38.8592 114 -38.8591 115 -38.4179 116 -38.4180 117 -38.4179 118 -38.4180 119 -38.7813 120 -38.7813 121 -38.7813 122 -38.7813 123 -38.4384 124 -38.4385 125 -38.4384 126 -38.4385 127 -38.7744 128 -38.7744 129 -38.8349 130 -38.8349 E-fermi : -0.3150 XC(G=0): -8.3833 alpha+bet : -7.4909 Fermi energy: -0.3149826682 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4272 2.00000 2 -28.4272 2.00000 3 -28.0364 2.00000 4 -28.0361 2.00000 5 -28.0149 2.00000 6 -28.0146 2.00000 7 -28.0095 2.00000 8 -28.0095 2.00000 9 -23.5202 2.00000 10 -23.5130 2.00000 11 -23.4594 2.00000 12 -23.4576 2.00000 13 -23.4120 2.00000 14 -23.4021 2.00000 15 -23.3633 2.00000 16 -23.3557 2.00000 17 -20.3198 2.00000 18 -20.3010 2.00000 19 -20.0962 2.00000 20 -20.0801 2.00000 21 -20.0640 2.00000 22 -20.0621 2.00000 23 -19.9853 2.00000 24 -19.9822 2.00000 25 -19.8878 2.00000 26 -19.8834 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15.34180 2.02131 6.38812 0.003367 -0.004772 0.002329 25.36688 6.07457 6.33091 0.003367 0.004772 0.002329 13.85442 6.07457 3.13419 -0.003367 0.004772 -0.002329 22.90579 3.19028 2.67107 0.001632 -0.009202 -0.005044 16.31552 3.19028 6.79404 -0.001632 -0.009202 0.005044 6.29043 4.90560 6.85125 -0.001632 0.009202 0.005044 12.88071 4.90560 2.72828 0.001632 0.009202 -0.005044 13.17314 -0.00000 7.76271 0.024297 0.000000 -0.014440 5.99800 -0.00000 1.81681 -0.024297 -0.000000 0.014440 12.27135 -0.00000 9.09032 0.005094 -0.000000 0.004586 6.89978 -0.00000 0.48921 -0.005094 0.000000 -0.004586 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1742636657 eV energy without entropy= -677.1742636657 energy(sigma->0) = -677.17426367 d Force = 0.2616988E-03[-0.115E-04, 0.535E-03] d Energy = 0.2592357E-03 0.246E-05 d Force = 0.1428243E+01[ 0.143E+01, 0.143E+01] d Ewald = 0.2164526E+01-0.736E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2742036E-03 (-0.8870736E-02) number of electron 560.0000083 magnetization augmentation part 35.1271826 magnetization free energy = -0.677174535892E+03 energy without entropy= -0.677174535892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1721086E-03 (-0.2180685E-03) number of electron 560.0000083 magnetization augmentation part 35.1253174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 0.8997 free energy = -0.677174708000E+03 energy without entropy= -0.677174708000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1750254E-04 (-0.5021951E-05) number of electron 560.0000083 magnetization augmentation part 35.1250911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0555 1.8533 free energy = -0.677174690498E+03 energy without entropy= -0.677174690498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5657603E-05 (-0.3629606E-05) number of electron 560.0000083 magnetization augmentation part 35.1250911 magnetization free energy = -0.677174684840E+03 energy without entropy= -0.677174684840E+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 -35.7125 2 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6.01955 6.51204 -0.005470 -0.015432 -0.003963 3.68826 2.99451 3.28990 0.006790 0.006739 0.002252 15.48419 2.99451 6.29043 -0.006790 0.006739 -0.002252 25.50973 5.10143 6.23367 -0.006790 -0.006739 -0.002252 13.71381 5.10143 3.23314 0.006790 -0.006739 0.002252 12.24722 -0.00000 8.10899 -0.010783 -0.000000 0.002244 6.92524 -0.00000 1.47133 0.010783 0.000000 -0.002244 1.97030 -0.00000 2.80247 -0.014510 -0.000000 0.021760 17.20215 -0.00000 6.77785 0.014510 0.000000 -0.021760 1.43060 -0.00000 4.24795 -0.012318 -0.000000 0.009341 17.74185 -0.00000 5.33238 0.012318 0.000000 -0.009341 10.91227 -0.00000 7.21898 0.000989 -0.000000 0.011175 8.26018 -0.00000 2.36134 -0.000989 0.000000 -0.011175 9.39644 -0.00000 7.55289 0.004390 -0.000000 0.004610 9.77602 -0.00000 2.02743 -0.004390 0.000000 -0.004610 4.39845 2.45392 7.00467 0.003738 -0.002409 0.003742 14.77400 2.45392 2.57566 -0.003738 -0.002409 -0.003742 24.79954 5.64202 2.51890 -0.003738 0.002409 -0.003742 14.42399 5.64202 6.94791 0.003738 0.002409 0.003742 3.17836 2.01341 6.09170 -0.002426 -0.002713 0.006770 15.99409 2.01341 3.48862 0.002426 -0.002713 -0.006770 26.01963 6.08253 3.43186 0.002426 0.002713 -0.006770 13.20390 6.08253 6.03494 -0.002426 0.002713 0.006770 21.46463 5.81850 1.26492 0.007742 -0.002403 0.006256 17.75891 5.81850 8.20188 -0.007742 -0.002403 -0.006256 7.73337 2.27744 8.25864 -0.007742 0.002403 -0.006256 11.43908 2.27744 1.32168 0.007742 0.002403 0.006256 20.65369 6.27803 2.50661 -0.001369 -0.004009 -0.009071 18.56984 6.27803 6.96019 0.001369 -0.004009 0.009071 8.54430 1.81791 7.01695 0.001369 0.004009 0.009071 10.62815 1.81791 2.56338 -0.001369 0.004009 -0.009071 20.67012 1.59037 6.39632 -0.006854 0.000527 -0.002868 18.55341 1.59037 3.07048 0.006854 0.000527 0.002868 8.52787 6.50557 3.12724 0.006854 -0.000527 0.002868 10.64458 6.50557 6.45308 -0.006854 -0.000527 -0.002868 19.10485 1.39440 6.38419 0.012628 -0.001538 -0.002100 20.11869 1.39440 3.08261 -0.012628 -0.001538 0.002100 10.09314 6.70154 3.13937 -0.012628 0.001538 0.002100 9.07931 6.70154 6.44095 0.012628 0.001538 -0.002100 3.82971 2.02132 3.19178 -0.003497 0.000497 -0.001813 15.34274 2.02132 6.38854 0.003497 0.000497 0.001813 25.36828 6.07462 6.33178 0.003497 -0.000497 0.001813 13.85525 6.07462 3.13502 -0.003497 -0.000497 -0.001813 22.90700 3.19004 2.67174 0.006077 -0.008687 -0.002249 16.31653 3.19004 6.79506 -0.006077 -0.008687 0.002249 6.29099 4.90590 6.85182 -0.006077 0.008687 0.002249 12.88146 4.90590 2.72850 0.006077 0.008687 -0.002249 13.17444 -0.00000 7.76285 0.009449 0.000000 -0.009289 5.99801 -0.00000 1.81747 -0.009449 -0.000000 0.009289 12.27263 -0.00000 9.09085 0.004467 -0.000000 0.000806 6.89982 -0.00000 0.48948 -0.004467 0.000000 -0.000806 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1746848402 eV energy without entropy= -677.1746848402 energy(sigma->0) = -677.17468484 d Force = 0.3975913E-03[ 0.274E-03, 0.521E-03] d Energy = 0.4211745E-03-0.236E-04 d Force =-0.9680709E+00[-0.968E+00,-0.968E+00] d Ewald =-0.1161585E+01 0.194E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000421 1 .order -0.000401 -0.000529 -0.000273 (g-gl).g = 0.263E-02 g.g = 0.247E-02 gl.gl = 0.263E-02 g(Force) = 0.242E-02 g(Stress)= 0.456E-04 ortho = 0.196E-04 gamma = 0.99913 trial = 0.21234 opt step = 0.43938 (harmonic = 0.43938) maximal distance =0.00324448 next E = -677.174811 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1723646E-04 (-0.1015677E-01) number of electron 560.0000083 magnetization augmentation part 35.1263782 magnetization free energy = -0.677174707734E+03 energy without entropy= -0.677174707734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1978631E-03 (-0.2527687E-03) number of electron 560.0000083 magnetization augmentation part 35.1244102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 free energy = -0.677174905597E+03 energy without entropy= -0.677174905597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1898067E-04 (-0.5844423E-05) number of electron 560.0000083 magnetization augmentation part 35.1242622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 1.0419 1.8940 free energy = -0.677174886617E+03 energy without entropy= -0.677174886617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5794107E-05 (-0.4100740E-05) number of electron 560.0000083 magnetization augmentation part 35.1242622 magnetization free energy = -0.677174880823E+03 energy without entropy= -0.677174880823E+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 -35.7131 2 -35.7131 3 -35.3004 4 -35.3004 5 -35.2912 6 -35.2912 7 -35.2912 8 -35.2912 9 -39.3596 10 -40.3027 11 -39.2435 12 -39.2435 13 -39.1961 14 -39.1961 15 -39.1961 16 -39.1961 17 -95.1410 18 -95.1410 19 -95.1410 20 -95.1410 21 -95.0275 22 -95.0275 23 -95.0275 24 -95.0275 25 -94.1821 26 -94.1821 27 -94.2382 28 -94.2382 29 -93.3981 30 -93.3981 31 -93.3981 32 -93.3981 33 -74.5952 34 -74.5952 35 -74.5952 36 -74.5952 37 -74.5732 38 -74.5732 39 -74.5732 40 -74.5732 41 -74.6646 42 -74.6646 43 -74.6646 44 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0.002138 0.003991 -0.003909 15.39650 2.77242 3.30200 -0.002138 0.003991 0.003909 25.42253 5.32358 3.24572 -0.002138 -0.003991 0.003909 13.80339 5.32358 6.22290 0.002138 -0.003991 -0.003909 20.54717 5.82958 1.63668 -0.001420 0.005822 -0.003667 18.67874 5.82958 7.83194 0.001420 0.005822 0.003667 8.65271 2.26643 7.88822 0.001420 -0.005822 0.003667 10.52114 2.26643 1.69296 -0.001420 -0.005822 -0.003667 19.82360 2.07669 6.45592 -0.005792 0.003450 -0.005909 19.40232 2.07669 3.01270 0.005792 0.003450 0.005909 9.37629 6.01931 3.06898 0.005792 -0.003450 0.005909 9.79757 6.01931 6.51220 -0.005792 -0.003450 -0.005909 3.68890 2.99478 3.28962 0.001945 0.000635 -0.000247 15.48495 2.99478 6.29155 -0.001945 0.000635 0.000247 25.51098 5.10123 6.23527 -0.001945 -0.000635 0.000247 13.71494 5.10123 3.23335 0.001945 -0.000635 -0.000247 12.24827 -0.00000 8.10947 0.005966 0.000000 -0.000763 6.92558 -0.00000 1.47171 -0.005966 -0.000000 0.000763 1.97060 -0.00000 2.80422 -0.019006 -0.000000 0.023995 17.20325 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0.013012 20.65441 6.27793 2.50782 -0.000518 -0.002692 -0.005328 18.57151 6.27793 6.96080 0.000518 -0.002692 0.005328 8.54548 1.81808 7.01708 0.000518 0.002692 0.005328 10.62837 1.81808 2.56410 -0.000518 0.002692 -0.005328 20.67143 1.59060 6.39783 -0.012271 0.003530 -0.002262 18.55449 1.59060 3.07079 0.012271 0.003530 0.002262 8.52846 6.50541 3.12707 0.012271 -0.003530 0.002262 10.64540 6.50541 6.45411 -0.012271 -0.003530 -0.002262 19.10598 1.39437 6.38448 0.019023 0.004793 -0.001247 20.11994 1.39437 3.08414 -0.019023 0.004793 0.001247 10.09391 6.70163 3.14042 -0.019023 -0.004793 0.001247 9.07995 6.70163 6.44076 0.019023 -0.004793 -0.001247 3.83010 2.02133 3.19219 -0.003610 0.006191 -0.001402 15.34375 2.02133 6.38899 0.003610 0.006191 0.001402 25.36978 6.07467 6.33271 0.003610 -0.006191 0.001402 13.85614 6.07467 3.13591 -0.003610 -0.006191 -0.001402 22.90830 3.18978 2.67246 0.010755 -0.008070 0.000498 16.31762 3.18978 6.79616 -0.010755 -0.008070 -0.000498 6.29158 4.90622 6.85244 -0.010755 0.008070 -0.000498 12.88227 4.90622 2.72874 0.010755 0.008070 0.000498 13.17583 -0.00000 7.76301 -0.006490 0.000000 -0.003796 5.99803 -0.00000 1.81817 0.006490 -0.000000 0.003796 12.27399 -0.00000 9.09142 0.003847 0.000000 -0.003176 6.89986 -0.00000 0.48976 -0.003847 -0.000000 0.003176 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1748808227 eV energy without entropy= -677.1748808227 energy(sigma->0) = -677.17488082 d Force = 0.1695460E-03[ 0.459E-04, 0.293E-03] d Energy = 0.1959824E-03-0.264E-04 d Force =-0.1035945E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1242803E+01 0.207E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2207286E-03 (-0.1351301E-02) number of electron 560.0000082 magnetization augmentation part 35.1234509 magnetization free energy = -0.677175107345E+03 energy without entropy= -0.677175107345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1604377E-04 (-0.3635081E-04) number of electron 560.0000082 magnetization augmentation part 35.1252575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.677175123389E+03 energy without entropy= -0.677175123389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3915651E-05 (-0.1127697E-05) number of electron 560.0000082 magnetization augmentation part 35.1252575 magnetization free energy = -0.677175119474E+03 energy without entropy= -0.677175119474E+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 -35.7123 2 -35.7123 3 -35.2995 4 -35.2995 5 -35.2902 6 -35.2902 7 -35.2902 8 -35.2902 9 -39.3584 10 -40.3014 11 -39.2430 12 -39.2430 13 -39.1953 14 -39.1953 15 -39.1953 16 -39.1953 17 -95.1401 18 -95.1401 19 -95.1401 20 -95.1401 21 -95.0273 22 -95.0273 23 -95.0273 24 -95.0273 25 -94.1812 26 -94.1812 27 -94.2383 28 -94.2383 29 -93.3979 30 -93.3980 31 -93.3979 32 -93.3980 33 -74.5945 34 -74.5945 35 -74.5945 36 -74.5945 37 -74.5727 38 -74.5727 39 -74.5727 40 -74.5727 41 -74.6646 42 -74.6646 43 -74.6646 44 -74.6646 45 -74.8080 46 -74.8080 47 -74.8080 48 -74.8080 49 -74.7697 50 -74.7697 51 -74.7697 52 -74.7697 53 -74.6528 54 -74.6528 55 -74.6528 56 -74.6528 57 -74.7087 58 -74.7087 59 -74.7087 60 -74.7087 61 -74.3406 62 -74.3406 63 -74.3406 64 -74.3406 65 -75.6013 66 -75.6013 67 -75.0970 68 -75.0970 69 -75.3892 70 -75.3892 71 -75.3892 72 -75.3892 73 -74.9845 74 -74.9845 75 -74.9845 76 -74.9845 77 -75.0735 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7.6553 0.00000 313 7.7503 0.00000 314 7.7798 0.00000 315 7.7835 0.00000 316 7.7955 0.00000 317 7.8103 0.00000 318 7.8628 0.00000 319 7.8710 0.00000 320 7.8929 0.00000 321 7.9023 0.00000 322 7.9445 0.00000 323 7.9761 0.00000 324 8.0040 0.00000 325 8.0288 0.00000 326 8.0489 0.00000 327 8.1073 0.00000 328 8.1082 0.00000 329 8.1622 0.00000 330 8.2465 0.00000 331 8.2560 0.00000 332 8.2694 0.00000 333 8.3110 0.00000 334 8.3538 0.00000 335 8.3810 0.00000 336 8.3917 0.00000 337 8.4215 0.00000 338 8.4781 0.00000 339 8.4974 0.00000 340 8.5159 0.00000 341 8.5184 0.00000 342 8.5372 0.00000 343 8.5740 0.00000 344 8.5775 0.00000 345 8.5975 0.00000 346 8.6373 0.00000 347 8.6708 0.00000 348 8.7297 0.00000 349 8.7464 0.00000 350 8.7552 0.00000 351 8.8529 0.00000 352 8.8876 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4272 2.00000 2 -28.4272 2.00000 3 -28.0357 2.00000 4 -28.0357 2.00000 5 -28.0140 2.00000 6 -28.0140 2.00000 7 -28.0088 2.00000 8 -28.0088 2.00000 9 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-0.00000 0.48995 -0.003905 -0.000000 0.002360 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1751194735 eV energy without entropy= -677.1751194735 energy(sigma->0) = -677.17511947 d Force = 0.2156217E-03[ 0.186E-03, 0.245E-03] d Energy = 0.2386508E-03-0.230E-04 d Force =-0.2139711E+00[-0.214E+00,-0.214E+00] d Ewald = 0.1372323E+00-0.351E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000239 1 .order -0.000239 -0.000271 -0.000207 (g-gl).g = 0.709E-03 g.g = 0.101E-02 gl.gl = 0.247E-02 g(Force) = 0.893E-03 g(Stress)= 0.117E-03 ortho = 0.145E-03 gamma = 0.28709 trial = 0.25775 opt step = 1.03098 (harmonic = 1.09042) maximal distance =0.00337911 next E = -677.175454 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1229210E-03 (-0.1202117E-01) number of electron 560.0000080 magnetization augmentation part 35.1221321 magnetization free energy = -0.677175246310E+03 energy without entropy= -0.677175246310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1447956E-03 (-0.3176393E-03) number of electron 560.0000080 magnetization augmentation part 35.1273856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.677175391106E+03 energy without entropy= -0.677175391106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3201339E-04 (-0.1157160E-04) number of electron 560.0000080 magnetization augmentation part 35.1281996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 1.1183 1.7572 free energy = -0.677175359092E+03 energy without entropy= -0.677175359092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6688300E-05 (-0.4684710E-05) number of electron 560.0000080 magnetization augmentation part 35.1281996 magnetization free energy = -0.677175352404E+03 energy without entropy= -0.677175352404E+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 -35.7105 2 -35.7105 3 -35.2980 4 -35.2980 5 -35.2878 6 -35.2878 7 -35.2878 8 -35.2878 9 -39.3568 10 -40.2987 11 -39.2399 12 -39.2400 13 -39.1936 14 -39.1936 15 -39.1936 16 -39.1936 17 -95.1400 18 -95.1400 19 -95.1400 20 -95.1400 21 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2.02165 6.38959 -0.001561 -0.000175 0.000166 25.36744 6.07444 6.33431 -0.001561 0.000175 0.000166 13.85466 6.07444 3.13721 0.001561 0.000175 -0.000166 22.90638 3.18904 2.67401 -0.000456 0.001447 -0.004621 16.31572 3.18904 6.79752 0.000456 0.001447 0.004621 6.29091 4.90704 6.85279 0.000456 -0.001447 0.004621 12.88157 4.90704 2.72929 -0.000456 -0.001447 -0.004621 13.17516 -0.00000 7.76276 0.000009 0.000000 -0.005784 5.99732 -0.00000 1.81933 -0.000009 -0.000000 0.005784 12.27401 -0.00000 9.09159 0.004179 0.000000 -0.000064 6.89847 -0.00000 0.49050 -0.004179 -0.000000 0.000064 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1753524040 eV energy without entropy= -677.1753524040 energy(sigma->0) = -677.17535240 d Force = 0.2248761E-03[-0.109E-03, 0.559E-03] d Energy = 0.2329305E-03-0.805E-05 d Force =-0.6426256E+00[-0.643E+00,-0.642E+00] d Ewald = 0.4110775E+00-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.9222186E-04 (-0.5772915E-03) number of electron 560.0000080 magnetization augmentation part 35.1263715 magnetization free energy = -0.677175451314E+03 energy without entropy= -0.677175451314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8605821E-05 (-0.1538005E-04) number of electron 560.0000080 magnetization augmentation part 35.1273501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 0.9923 free energy = -0.677175459920E+03 energy without entropy= -0.677175459920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.5713446E-06 (-0.3605931E-06) number of electron 560.0000080 magnetization augmentation part 35.1273501 magnetization free energy = -0.677175459349E+03 energy without entropy= -0.677175459349E+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 -35.7097 2 -35.7097 3 -35.2975 4 -35.2975 5 -35.2870 6 -35.2870 7 -35.2870 8 -35.2870 9 -39.3568 10 -40.2987 11 -39.2395 12 -39.2395 13 -39.1932 14 -39.1932 15 -39.1932 16 -39.1932 17 -95.1390 18 -95.1390 19 -95.1390 20 -95.1390 21 -95.0261 22 -95.0261 23 -95.0261 24 -95.0261 25 -94.1781 26 -94.1781 27 -94.2390 28 -94.2390 29 -93.3972 30 -93.3972 31 -93.3972 32 -93.3972 33 -74.5950 34 -74.5951 35 -74.5950 36 -74.5951 37 -74.5722 38 -74.5722 39 -74.5722 40 -74.5722 41 -74.6633 42 -74.6633 43 -74.6633 44 -74.6633 45 -74.8083 46 -74.8083 47 -74.8083 48 -74.8083 49 -74.7679 50 -74.7679 51 -74.7679 52 -74.7679 53 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0.799E-14 0.118E-13 -.107E-13 -.325E-10 -.988E-11 0.189E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41374 -0.00000 3.92132 -0.000413 -0.000000 0.002945 5.75850 -0.00000 5.66084 0.000413 0.000000 -0.002945 3.04440 -0.00000 9.18845 -0.001882 -0.000000 0.002896 16.12784 -0.00000 0.39371 0.001882 0.000000 -0.002896 23.14405 4.93224 8.06275 -0.005857 -0.001162 0.001321 16.07746 4.93224 1.40906 0.005857 -0.001162 -0.001321 6.05282 3.16387 1.46424 0.005857 0.001162 -0.001321 13.11942 3.16387 8.11792 -0.005857 0.001162 0.001321 9.58612 -0.00000 4.79108 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.57380 4.04806 4.81867 0.000000 0.000000 0.000000 14.59844 4.04806 4.76349 0.000000 0.000000 0.000000 19.84536 3.95799 2.30333 -0.006418 -0.004578 -0.015938 19.37615 3.95799 7.16849 0.006418 -0.004578 0.015938 9.35151 4.13812 7.22366 0.006418 0.004578 0.015938 9.82073 4.13812 2.35850 -0.006418 0.004578 -0.015938 21.51677 5.28156 4.89862 0.014232 0.001834 -0.003179 17.70473 5.28156 4.57319 -0.014232 0.001834 0.003179 7.68010 2.81456 4.62836 -0.014232 -0.001834 0.003179 11.49214 2.81456 4.95380 0.014232 -0.001834 -0.003179 17.19990 2.72069 9.38176 -0.014618 -0.017433 0.026757 22.02161 2.72069 0.09006 0.014618 -0.017433 -0.026757 11.99698 5.37542 0.14523 0.014618 0.017433 -0.026757 7.17526 5.37542 9.43693 -0.014618 0.017433 0.026757 4.18664 -0.00000 2.74260 -0.000788 -0.000000 0.006220 14.98560 -0.00000 6.83956 0.000788 0.000000 -0.006220 2.23848 -0.00000 6.16205 -0.003603 -0.000000 0.006664 16.93377 -0.00000 3.42011 0.003603 0.000000 -0.006664 23.57582 6.32010 1.13122 -0.002851 -0.001353 0.005758 15.64568 6.32010 8.34060 0.002851 -0.001353 -0.005758 5.62105 1.77601 8.39577 0.002851 0.001353 -0.005758 13.55119 1.77601 1.18639 -0.002851 0.001353 0.005758 20.60996 3.69343 8.79899 -0.008197 0.005362 -0.011574 18.61155 3.69343 0.67283 0.008197 0.005362 0.011574 8.58691 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-0.000570 -0.000000 0.005883 12.27399 -0.00000 9.09158 0.004257 -0.000000 0.000256 6.89825 -0.00000 0.49058 -0.004257 0.000000 -0.000256 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1754593487 eV energy without entropy= -677.1754593487 energy(sigma->0) = -677.17545935 d Force = 0.1085114E-03[ 0.107E-03, 0.110E-03] d Energy = 0.1069446E-03 0.157E-05 d Force = 0.7860907E-01[ 0.786E-01, 0.786E-01] d Ewald = 0.2498692E+00-0.171E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000107 1 .order -0.000104 -0.000107 -0.000101 (g-gl).g = 0.262E-02 g.g = 0.235E-02 gl.gl = 0.101E-02 g(Force) = 0.232E-02 g(Stress)= 0.267E-04 ortho =-0.177E-03 gamma = 2.59793 trial = 0.05651 opt step = 0.22603 (harmonic = 1.10265) maximal distance =0.00167693 next E = -677.176393 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1697138E-03 (-0.5152801E-02) number of electron 560.0000079 magnetization augmentation part 35.1245000 magnetization free energy = -0.677175629634E+03 energy without entropy= -0.677175629634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7211878E-04 (-0.1289852E-03) number of electron 560.0000079 magnetization augmentation part 35.1273864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.677175701753E+03 energy without entropy= -0.677175701753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9834497E-05 (-0.3319539E-05) number of electron 560.0000079 magnetization augmentation part 35.1273864 magnetization free energy = -0.677175691918E+03 energy without entropy= -0.677175691918E+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 -35.7083 2 -35.7083 3 -35.2967 4 -35.2967 5 -35.2854 6 -35.2854 7 -35.2854 8 -35.2854 9 -39.3560 10 -40.2989 11 -39.2384 12 -39.2384 13 -39.1913 14 -39.1913 15 -39.1913 16 -39.1913 17 -95.1374 18 -95.1374 19 -95.1374 20 -95.1374 21 -95.0262 22 -95.0262 23 -95.0262 24 -95.0262 25 -94.1776 26 -94.1776 27 -94.2381 28 -94.2381 29 -93.3965 30 -93.3965 31 -93.3965 32 -93.3965 33 -74.5959 34 -74.5959 35 -74.5959 36 -74.5959 37 -74.5711 38 -74.5711 39 -74.5711 40 -74.5711 41 -74.6609 42 -74.6609 43 -74.6609 44 -74.6609 45 -74.8083 46 -74.8083 47 -74.8083 48 -74.8083 49 -74.7694 50 -74.7694 51 -74.7694 52 -74.7694 53 -74.6551 54 -74.6551 55 -74.6551 56 -74.6551 57 -74.7013 58 -74.7013 59 -74.7013 60 -74.7013 61 -74.3364 62 -74.3364 63 -74.3364 64 -74.3364 65 -75.6014 66 -75.6014 67 -75.0971 68 -75.0971 69 -75.3878 70 -75.3878 71 -75.3878 72 -75.3878 73 -74.9814 74 -74.9814 75 -74.9814 76 -74.9814 77 -75.0803 78 -75.0803 79 -75.0803 80 -75.0803 81 -75.2396 82 -75.2396 83 -75.2396 84 -75.2396 85 -75.2226 86 -75.2226 87 -39.0962 88 -39.0962 89 -38.8483 90 -38.8483 91 -38.1201 92 -38.1201 93 -39.1737 94 -39.1737 95 -38.4227 96 -38.4226 97 -38.4227 98 -38.4226 99 -39.0401 100 -39.0402 101 -39.0401 102 -39.0402 103 -38.3408 104 -38.3408 105 -38.3408 106 -38.3408 107 -38.6681 108 -38.6681 109 -38.6681 110 -38.6681 111 -38.8677 112 -38.8675 113 -38.8677 114 -38.8675 115 -38.4295 116 -38.4295 117 -38.4295 118 -38.4295 119 -38.7792 120 -38.7792 121 -38.7792 122 -38.7792 123 -38.4416 124 -38.4417 125 -38.4416 126 -38.4417 127 -38.7689 128 -38.7689 129 -38.8344 130 -38.8344 E-fermi : -0.3075 XC(G=0): -8.3841 alpha+bet : -7.4926 Fermi energy: -0.3075013530 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- 13.41322 -0.00000 3.92156 -0.000275 -0.000000 0.002993 5.75831 -0.00000 5.66083 0.000275 0.000000 -0.002993 3.04476 -0.00000 9.18865 -0.001440 -0.000000 0.002331 16.12677 -0.00000 0.39373 0.001440 0.000000 -0.002331 23.14278 4.93226 8.06333 -0.005367 -0.000747 0.000474 16.07695 4.93226 1.40934 0.005367 -0.000747 -0.000474 6.05285 3.16394 1.46420 0.005367 0.000747 -0.000474 13.11868 3.16394 8.11819 -0.005367 0.000747 0.000474 9.58576 -0.00000 4.79119 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.57372 4.04810 4.81862 0.000000 0.000000 0.000000 14.59781 4.04810 4.76377 0.000000 0.000000 0.000000 19.84428 3.95745 2.30369 -0.004141 0.001419 -0.013675 19.37545 3.95745 7.16899 0.004141 0.001419 0.013675 9.35135 4.13875 7.22384 0.004141 -0.001419 0.013675 9.82018 4.13875 2.35854 -0.004141 -0.001419 -0.013675 21.51572 5.28168 4.89910 0.015977 -0.002652 0.002155 17.70401 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6.40071 0.010976 0.001320 -0.002072 18.55232 1.59137 3.07197 -0.010976 0.001320 0.002072 8.52822 6.50483 3.12683 -0.010976 -0.001320 0.002072 10.64330 6.50483 6.45556 0.010976 -0.001320 -0.002072 19.10437 1.39459 6.38485 -0.015298 -0.010321 -0.002387 20.11536 1.39459 3.08783 0.015298 -0.010321 0.002387 10.09126 6.70161 3.14268 0.015298 0.010321 0.002387 9.08027 6.70161 6.43970 -0.015298 0.010321 -0.002387 3.82966 2.02185 3.19262 0.004840 -0.004408 0.000795 15.34186 2.02185 6.38976 -0.004840 -0.004408 -0.000795 25.36596 6.07435 6.33491 -0.004840 0.004408 -0.000795 13.85376 6.07435 3.13777 0.004840 0.004408 0.000795 22.90521 3.18866 2.67454 -0.004326 0.006102 -0.006184 16.31452 3.18866 6.79814 0.004326 0.006102 0.006184 6.29042 4.90754 6.85299 0.004326 -0.006102 0.006184 12.88111 4.90754 2.72939 -0.004326 -0.006102 -0.006184 13.17464 -0.00000 7.76241 0.001784 0.000000 -0.005881 5.99689 -0.00000 1.81998 -0.001784 -0.000000 0.005881 12.27392 -0.00000 9.09156 0.004381 -0.000000 0.001046 6.89761 -0.00000 0.49083 -0.004381 0.000000 -0.001046 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1756919181 eV energy without entropy= -677.1756919181 energy(sigma->0) = -677.17569192 d Force = 0.2658961E-03[ 0.212E-03, 0.320E-03] d Energy = 0.2325694E-03 0.333E-04 d Force = 0.2356171E+00[ 0.235E+00, 0.236E+00] d Ewald = 0.7494870E+00-0.514E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1054882E-03 (-0.2058387E-01) number of electron 560.0000077 magnetization augmentation part 35.1219014 magnetization free energy = -0.677175596264E+03 energy without entropy= -0.677175596264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2787226E-03 (-0.5106027E-03) number of electron 560.0000077 magnetization augmentation part 35.1277241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 0.9404 free energy = -0.677175874987E+03 energy without entropy= -0.677175874987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4072563E-04 (-0.1378515E-04) number of electron 560.0000077 magnetization augmentation part 35.1282478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 1.1432 1.5245 free energy = -0.677175834261E+03 energy without entropy= -0.677175834261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7522205E-05 (-0.6899446E-05) number of electron 560.0000077 magnetization augmentation part 35.1282478 magnetization free energy = -0.677175826739E+03 energy without entropy= -0.677175826739E+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 -35.7064 2 -35.7064 3 -35.2974 4 -35.2974 5 -35.2836 6 -35.2836 7 -35.2836 8 -35.2836 9 -39.3542 10 -40.3011 11 -39.2362 12 -39.2362 13 -39.1863 14 -39.1863 15 -39.1863 16 -39.1863 17 -95.1353 18 -95.1353 19 -95.1353 20 -95.1353 21 -95.0282 22 -95.0282 23 -95.0282 24 -95.0282 25 -94.1781 26 -94.1781 27 -94.2374 28 -94.2374 29 -93.3960 30 -93.3960 31 -93.3960 32 -93.3960 33 -74.5972 34 -74.5972 35 -74.5972 36 -74.5972 37 -74.5683 38 -74.5683 39 -74.5683 40 -74.5683 41 -74.6562 42 -74.6562 43 -74.6562 44 -74.6562 45 -74.8069 46 -74.8069 47 -74.8069 48 -74.8069 49 -74.7721 50 -74.7721 51 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-0.3061 XC(G=0): -8.3848 alpha+bet : -7.4939 Fermi energy: -0.3060608073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4213 2.00000 2 -28.4213 2.00000 3 -28.0337 2.00000 4 -28.0335 2.00000 5 -28.0076 2.00000 6 -28.0074 2.00000 7 -28.0023 2.00000 8 -28.0023 2.00000 9 -23.5074 2.00000 10 -23.5001 2.00000 11 -23.4465 2.00000 12 -23.4446 2.00000 13 -23.4209 2.00000 14 -23.4111 2.00000 15 -23.3723 2.00000 16 -23.3648 2.00000 17 -20.3304 2.00000 18 -20.3110 2.00000 19 -20.0920 2.00000 20 -20.0759 2.00000 21 -20.0638 2.00000 22 -20.0620 2.00000 23 -19.9840 2.00000 24 -19.9810 2.00000 25 -19.8906 2.00000 26 -19.8863 2.00000 27 -19.8473 2.00000 28 -19.8422 2.00000 29 -19.7787 2.00000 30 -19.7676 2.00000 31 -19.7528 2.00000 32 -19.7498 2.00000 33 -19.7147 2.00000 34 -19.7069 2.00000 35 -19.6420 2.00000 36 -19.6383 2.00000 37 -19.5202 2.00000 38 -19.5088 2.00000 39 -19.3624 2.00000 40 -19.3378 2.00000 41 -19.3366 2.00000 42 -19.2997 2.00000 43 -19.2939 2.00000 44 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0.311E-09 -.385E-12 0.618E-13 0.227E-12 0.338E-13 -.155E-14 0.142E-13 0.272E-10 0.129E-10 -.737E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41218 -0.00000 3.92202 -0.000001 -0.000000 0.002961 5.75793 -0.00000 5.66080 0.000001 0.000000 -0.002961 3.04546 -0.00000 9.18905 -0.000003 -0.000000 0.002148 16.12465 -0.00000 0.39378 0.000003 0.000000 -0.002148 23.14023 4.93229 8.06450 -0.005176 -0.000057 -0.000943 16.07594 4.93229 1.40991 0.005176 -0.000057 0.000943 6.05291 3.16408 1.46412 0.005176 0.000057 0.000943 13.11720 3.16408 8.11871 -0.005176 0.000057 -0.000943 9.58505 -0.00000 4.79141 0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.57354 4.04819 4.81852 0.000000 0.000000 0.000000 14.59657 4.04819 4.76431 0.000000 0.000000 0.000000 19.84211 3.95636 2.30442 0.000464 0.013975 -0.008653 19.37406 3.95636 7.16999 -0.000464 0.013975 0.008653 9.35103 4.14001 7.22419 -0.000464 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-0.005945 5.99623 -0.00000 1.82094 -0.004085 -0.000000 0.005945 12.27379 -0.00000 9.09151 0.004691 -0.000000 0.002447 6.89632 -0.00000 0.49131 -0.004691 0.000000 -0.002447 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1758267391 eV energy without entropy= -677.1758267391 energy(sigma->0) = -677.17582674 d Force = 0.1910808E-03[-0.419E-04, 0.424E-03] d Energy = 0.1348210E-03 0.563E-04 d Force = 0.4702723E+00[ 0.470E+00, 0.471E+00] d Ewald = 0.1498474E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1262395E-04 (-0.1167357E-02) number of electron 560.0000078 magnetization augmentation part 35.1284241 magnetization free energy = -0.677175821637E+03 energy without entropy= -0.677175821637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2064157E-04 (-0.2984214E-04) number of electron 560.0000078 magnetization augmentation part 35.1269696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 0.8494 free energy = -0.677175842279E+03 energy without entropy= -0.677175842279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2376284E-05 (-0.5859932E-06) number of electron 560.0000078 magnetization augmentation part 35.1269696 magnetization free energy = -0.677175839903E+03 energy without entropy= -0.677175839903E+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 -35.7067 2 -35.7067 3 -35.2984 4 -35.2984 5 -35.2842 6 -35.2842 7 -35.2842 8 -35.2842 9 -39.3546 10 -40.3025 11 -39.2365 12 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0.002560 0.002779 -0.003297 26.01425 6.08192 3.43401 0.002560 -0.002779 -0.003297 13.20277 6.08192 6.03999 -0.002560 -0.002779 0.003297 21.45928 5.81829 1.27136 0.010177 -0.005405 0.000721 17.75773 5.81829 8.20264 -0.010177 -0.005405 -0.000721 7.73445 2.27804 8.25700 -0.010177 0.005405 -0.000721 11.43600 2.27804 1.32572 0.010177 0.005405 0.000721 20.64794 6.27754 2.51153 -0.006686 -0.000515 0.005581 18.56907 6.27754 6.96247 0.006686 -0.000515 -0.005581 8.54579 1.81879 7.01683 0.006686 0.000515 -0.005581 10.62466 1.81879 2.56589 -0.006686 0.000515 0.005581 20.66566 1.59172 6.40169 0.021229 0.000456 -0.002515 18.55135 1.59172 3.07230 -0.021229 0.000456 0.002515 8.52807 6.50461 3.12666 -0.021229 -0.000456 0.002515 10.64238 6.50461 6.45606 0.021229 -0.000456 -0.002515 19.10355 1.39461 6.38481 -0.023085 -0.010257 -0.003323 20.11347 1.39461 3.08919 0.023085 -0.010257 0.003323 10.09018 6.70172 3.14355 0.023085 0.010257 0.003323 9.08026 6.70172 6.43917 -0.023085 0.010257 -0.003323 3.82946 2.02207 3.19278 0.008639 -0.008684 0.001996 15.34099 2.02207 6.38994 -0.008639 -0.008684 -0.001996 25.36427 6.07426 6.33558 -0.008639 0.008684 -0.001996 13.85274 6.07426 3.13841 0.008639 0.008684 0.001996 22.90386 3.18823 2.67513 -0.008679 0.011479 -0.007859 16.31315 3.18823 6.79886 0.008679 0.011479 0.007859 6.28987 4.90810 6.85322 0.008679 -0.011479 0.007859 12.88058 4.90810 2.72950 -0.008679 -0.011479 -0.007859 13.17406 -0.00000 7.76201 0.003364 0.000000 -0.005975 5.99639 -0.00000 1.82071 -0.003364 -0.000000 0.005975 12.27382 -0.00000 9.09152 0.004655 -0.000000 0.002040 6.89662 -0.00000 0.49120 -0.004655 0.000000 -0.002040 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1758399027 eV energy without entropy= -677.1758399027 energy(sigma->0) = -677.17583990 d Force =-0.7768859E-05[-0.255E-04, 0.993E-05] d Energy = 0.1316355E-04-0.209E-04 d Force =-0.1112928E+00[-0.111E+00,-0.111E+00] d Ewald =-0.3549935E+00 0.244E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1753403E-03 (-0.6776942E-03) number of electron 560.0000078 magnetization augmentation part 35.1268918 magnetization free energy = -0.677176017619E+03 energy without entropy= -0.677176017619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1268071E-04 (-0.2119067E-04) number of electron 560.0000078 magnetization augmentation part 35.1258274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 1.0818 free energy = -0.677176030300E+03 energy without entropy= -0.677176030300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2883957E-05 (-0.8183510E-06) number of electron 560.0000078 magnetization augmentation part 35.1258274 magnetization free energy = -0.677176027416E+03 energy without entropy= -0.677176027416E+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 -35.7067 2 -35.7067 3 -35.2986 4 -35.2986 5 -35.2845 6 -35.2845 7 -35.2845 8 -35.2845 9 -39.3542 10 -40.3025 11 -39.2371 12 -39.2372 13 -39.1872 14 -39.1872 15 -39.1872 16 -39.1872 17 -95.1350 18 -95.1350 19 -95.1350 20 -95.1350 21 -95.0291 22 -95.0291 23 -95.0291 24 -95.0291 25 -94.1791 26 -94.1791 27 -94.2380 28 -94.2380 29 -93.3962 30 -93.3962 31 -93.3962 32 -93.3962 33 -74.5989 34 -74.5989 35 -74.5989 36 -74.5989 37 -74.5683 38 -74.5683 39 -74.5683 40 -74.5683 41 -74.6568 42 -74.6568 43 -74.6568 44 -74.6568 45 -74.8055 46 -74.8055 47 -74.8055 48 -74.8055 49 -74.7733 50 -74.7733 51 -74.7733 52 -74.7733 53 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6.9444 0.00000 297 6.9539 0.00000 298 7.0623 0.00000 299 7.1273 0.00000 300 7.2125 0.00000 301 7.2254 0.00000 302 7.3427 0.00000 303 7.3508 0.00000 304 7.3727 0.00000 305 7.3776 0.00000 306 7.4094 0.00000 307 7.4380 0.00000 308 7.4917 0.00000 309 7.5193 0.00000 310 7.5250 0.00000 311 7.5450 0.00000 312 7.6586 0.00000 313 7.7550 0.00000 314 7.7818 0.00000 315 7.7852 0.00000 316 7.7991 0.00000 317 7.8123 0.00000 318 7.8642 0.00000 319 7.8764 0.00000 320 7.8921 0.00000 321 7.9087 0.00000 322 7.9508 0.00000 323 7.9812 0.00000 324 8.0047 0.00000 325 8.0336 0.00000 326 8.0531 0.00000 327 8.1053 0.00000 328 8.1144 0.00000 329 8.1642 0.00000 330 8.2492 0.00000 331 8.2629 0.00000 332 8.2736 0.00000 333 8.3166 0.00000 334 8.3547 0.00000 335 8.3877 0.00000 336 8.3896 0.00000 337 8.4193 0.00000 338 8.4839 0.00000 339 8.5036 0.00000 340 8.5211 0.00000 341 8.5215 0.00000 342 8.5416 0.00000 343 8.5789 0.00000 344 8.5824 0.00000 345 8.6027 0.00000 346 8.6388 0.00000 347 8.6747 0.00000 348 8.7303 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0.000183 -0.000000 0.004642 12.27410 -0.00000 9.09146 0.004410 -0.000000 0.000753 6.89670 -0.00000 0.49114 -0.004410 0.000000 -0.000753 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1760274160 eV energy without entropy= -677.1760274160 energy(sigma->0) = -677.17602742 d Force = 0.1726312E-03[ 0.138E-03, 0.207E-03] d Energy = 0.1875134E-03-0.149E-04 d Force = 0.3556368E+00[ 0.355E+00, 0.356E+00] d Ewald = 0.1289361E+00 0.227E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000188 1 .order -0.000188 -0.000225 -0.000151 (g-gl).g = 0.396E-03 g.g = 0.157E-02 gl.gl = 0.235E-02 g(Force) = 0.140E-02 g(Stress)= 0.174E-03 ortho = 0.404E-04 gamma = 0.16860 trial = 0.14216 opt step = 0.43284 (harmonic = 0.43284) maximal distance =0.00104556 next E = -677.176182 (d E = -0.00034) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1064630E-03 (-0.2753514E-02) number of electron 560.0000078 magnetization augmentation part 35.1256633 magnetization free energy = -0.677176136763E+03 energy without entropy= -0.677176136763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4495398E-04 (-0.8014848E-04) number of electron 560.0000078 magnetization augmentation part 35.1235767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1194 1.1194 free energy = -0.677176181717E+03 energy without entropy= -0.677176181717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1100438E-04 (-0.3824915E-05) number of electron 560.0000078 magnetization augmentation part 35.1230750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 1.0839 1.8477 free energy = -0.677176170713E+03 energy without entropy= -0.677176170713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.2744775E-05 (-0.1429291E-05) number of electron 560.0000078 magnetization augmentation part 35.1230750 magnetization free energy = -0.677176167968E+03 energy without entropy= -0.677176167968E+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 -35.7065 2 -35.7065 3 -35.2996 4 -35.2996 5 -35.2854 6 -35.2854 7 -35.2854 8 -35.2854 9 -39.3521 10 -40.3024 11 -39.2390 12 -39.2390 13 -39.1873 14 -39.1872 15 -39.1873 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8.0324 0.00000 326 8.0523 0.00000 327 8.1048 0.00000 328 8.1138 0.00000 329 8.1636 0.00000 330 8.2498 0.00000 331 8.2631 0.00000 332 8.2724 0.00000 333 8.3160 0.00000 334 8.3538 0.00000 335 8.3859 0.00000 336 8.3882 0.00000 337 8.4198 0.00000 338 8.4829 0.00000 339 8.5027 0.00000 340 8.5196 0.00000 341 8.5215 0.00000 342 8.5402 0.00000 343 8.5778 0.00000 344 8.5819 0.00000 345 8.6019 0.00000 346 8.6365 0.00000 347 8.6730 0.00000 348 8.7277 0.00000 349 8.7480 0.00000 350 8.7569 0.00000 351 8.8522 0.00000 352 8.8881 0.00000 k-point 2 : 0.5000 -0.0000 0.0000 band No. band energies occupation 1 -28.4216 2.00000 2 -28.4216 2.00000 3 -28.0358 2.00000 4 -28.0358 2.00000 5 -28.0095 2.00000 6 -28.0094 2.00000 7 -28.0042 2.00000 8 -28.0042 2.00000 9 -23.5077 2.00000 10 -23.5021 2.00000 11 -23.4485 2.00000 12 -23.4452 2.00000 13 -23.4189 2.00000 14 -23.4086 2.00000 15 -23.3697 2.00000 16 -23.3630 2.00000 17 -20.3278 2.00000 18 -20.3086 2.00000 19 -20.0884 2.00000 20 -20.0730 2.00000 21 -20.0650 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15.34172 2.02202 6.38957 -0.007416 -0.003460 -0.002378 25.36568 6.07462 6.33500 -0.007416 0.003460 -0.002378 13.85377 6.07462 3.13823 0.007416 0.003460 0.002378 22.90527 3.18845 2.67441 0.006456 0.006985 0.001356 16.31418 3.18845 6.79882 -0.006456 0.006985 -0.001356 6.29022 4.90818 6.85339 -0.006456 -0.006985 -0.001356 12.88131 4.90818 2.72898 0.006456 -0.006985 0.001356 13.17488 -0.00000 7.76149 -0.007782 0.000000 -0.001799 5.99665 -0.00000 1.82088 0.007782 -0.000000 0.001799 12.27468 -0.00000 9.09134 0.003955 0.000000 -0.001900 6.89685 -0.00000 0.49103 -0.003955 -0.000000 0.001900 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1761679678 eV energy without entropy= -677.1761679678 energy(sigma->0) = -677.17616797 d Force = 0.1249707E-03[-0.332E-04, 0.283E-03] d Energy = 0.1405518E-03-0.156E-04 d Force = 0.7258346E+00[ 0.725E+00, 0.727E+00] d Ewald = 0.2622649E+00 0.464E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1369123E-03 (-0.6153873E-03) number of electron 560.0000078 magnetization augmentation part 35.1246997 magnetization free energy = -0.677176307625E+03 energy without entropy= -0.677176307625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5273971E-05 (-0.1661627E-04) number of electron 560.0000078 magnetization augmentation part 35.1235073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.677176312899E+03 energy without entropy= -0.677176312899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1978144E-05 (-0.6671752E-06) number of electron 560.0000078 magnetization augmentation part 35.1235073 magnetization free energy = -0.677176310921E+03 energy without entropy= -0.677176310921E+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 -35.7069 2 -35.7069 3 -35.3004 4 -35.3004 5 -35.2862 6 -35.2862 7 -35.2862 8 -35.2862 9 -39.3527 10 -40.3027 11 -39.2395 12 -39.2395 13 -39.1876 14 -39.1876 15 -39.1876 16 -39.1876 17 -95.1334 18 -95.1334 19 -95.1334 20 -95.1334 21 -95.0320 22 -95.0320 23 -95.0320 24 -95.0320 25 -94.1820 26 -94.1820 27 -94.2381 28 -94.2381 29 -93.3970 30 -93.3970 31 -93.3970 32 -93.3970 33 -74.6012 34 -74.6012 35 -74.6012 36 -74.6012 37 -74.5662 38 -74.5662 39 -74.5662 40 -74.5662 41 -74.6566 42 -74.6566 43 -74.6566 44 -74.6566 45 -74.8018 46 -74.8018 47 -74.8018 48 -74.8018 49 -74.7746 50 -74.7746 51 -74.7746 52 -74.7746 53 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-.543E-12 -.313E-12 0.222E-13 -.200E-13 0.107E-13 -.210E-10 0.580E-10 0.543E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41350 -0.00000 3.92159 -0.001731 -0.000000 0.002539 5.75834 -0.00000 5.66057 0.001731 0.000000 -0.002539 3.04539 -0.00000 9.18924 -0.000026 -0.000000 0.001963 16.12645 -0.00000 0.39292 0.000026 0.000000 -0.001963 23.14229 4.93251 8.06360 -0.005306 0.000121 -0.000903 16.07792 4.93251 1.40921 0.005306 0.000121 0.000903 6.05374 3.16423 1.46388 0.005306 -0.000121 0.000903 13.11811 3.16423 8.11828 -0.005306 -0.000121 -0.000903 9.58592 -0.00000 4.79108 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.57383 4.04837 4.81842 -0.000000 -0.000000 0.000000 14.59801 4.04837 4.76374 -0.000000 -0.000000 0.000000 19.84425 3.95693 2.30324 0.000300 0.010594 -0.002689 19.37596 3.95693 7.16956 -0.000300 0.010594 0.002689 9.35178 4.13981 7.22424 -0.000300 -0.010594 0.002689 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5.99681 -0.00000 1.82092 0.006018 -0.000000 0.002190 12.27496 -0.00000 9.09119 0.003867 0.000000 -0.003530 6.89689 -0.00000 0.49097 -0.003867 -0.000000 0.003530 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1763109207 eV energy without entropy= -677.1763109207 energy(sigma->0) = -677.17631092 d Force = 0.1435672E-03[ 0.126E-03, 0.162E-03] d Energy = 0.1429529E-03 0.614E-06 d Force =-0.4217933E-01[-0.422E-01,-0.422E-01] d Ewald =-0.2607765E+00 0.219E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000143 1 .order -0.000146 -0.000164 -0.000128 (g-gl).g = 0.100E-02 g.g = 0.883E-03 gl.gl = 0.157E-02 g(Force) = 0.879E-03 g(Stress)= 0.333E-05 ortho =-0.103E-03 gamma = 0.63665 trial = 0.20029 opt step = 0.80118 (harmonic = 0.90872) maximal distance =0.00156124 next E = -677.176539 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1740954E-03 (-0.5498552E-02) number of electron 560.0000078 magnetization augmentation part 35.1271255 magnetization free energy = -0.677176486994E+03 energy without entropy= -0.677176486994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3752009E-04 (-0.1409634E-03) number of electron 560.0000078 magnetization augmentation part 35.1234756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.677176524514E+03 energy without entropy= -0.677176524514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1517239E-04 (-0.6958666E-05) number of electron 560.0000078 magnetization augmentation part 35.1230863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.0614 1.6655 free energy = -0.677176509342E+03 energy without entropy= -0.677176509342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.4673093E-05 (-0.3266518E-05) number of electron 560.0000078 magnetization augmentation part 35.1230863 magnetization free energy = -0.677176504669E+03 energy without entropy= -0.677176504669E+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 -35.7076 2 -35.7076 3 -35.3017 4 -35.3017 5 -35.2872 6 -35.2872 7 -35.2872 8 -35.2872 9 -39.3581 10 -40.3029 11 -39.2406 12 -39.2407 13 -39.1893 14 -39.1893 15 -39.1893 16 -39.1893 17 -95.1323 18 -95.1323 19 -95.1323 20 -95.1323 21 -95.0335 22 -95.0335 23 -95.0335 24 -95.0335 25 -94.1821 26 -94.1821 27 -94.2380 28 -94.2380 29 -93.3975 30 -93.3975 31 -93.3975 32 -93.3975 33 -74.6005 34 -74.6005 35 -74.6005 36 -74.6005 37 -74.5648 38 -74.5648 39 -74.5648 40 -74.5648 41 -74.6574 42 -74.6574 43 -74.6574 44 -74.6574 45 -74.8036 46 -74.8035 47 -74.8036 48 -74.8035 49 -74.7748 50 -74.7748 51 -74.7748 52 -74.7748 53 -74.6581 54 -74.6581 55 -74.6581 56 -74.6581 57 -74.7001 58 -74.7002 59 -74.7001 60 -74.7002 61 -74.3454 62 -74.3454 63 -74.3454 64 -74.3454 65 -75.6056 66 -75.6056 67 -75.0962 68 -75.0962 69 -75.3902 70 -75.3902 71 -75.3902 72 -75.3902 73 -74.9781 74 -74.9781 75 -74.9781 76 -74.9781 77 -75.0760 78 -75.0759 79 -75.0760 80 -75.0759 81 -75.2397 82 -75.2397 83 -75.2397 84 -75.2397 85 -75.2270 86 -75.2270 87 -39.0872 88 -39.0872 89 -38.8517 90 -38.8517 91 -38.1165 92 -38.1165 93 -39.1708 94 -39.1708 95 -38.4293 96 -38.4293 97 -38.4293 98 -38.4293 99 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2.02184 6.38872 -0.001861 0.005326 -0.000577 25.36713 6.07522 6.33372 -0.001861 -0.005326 -0.000577 13.85533 6.07522 3.13783 0.001861 -0.005326 0.000577 22.90731 3.18901 2.67318 0.008824 0.001149 0.003256 16.31515 3.18901 6.79838 -0.008824 0.001149 -0.003256 6.29032 4.90805 6.85337 -0.008824 -0.001149 -0.003256 12.88248 4.90805 2.72818 0.008824 -0.001149 0.003256 13.17551 -0.00000 7.76051 0.000109 0.000000 -0.003771 5.99728 -0.00000 1.82103 -0.000109 -0.000000 0.003771 12.27578 -0.00000 9.09075 0.003723 0.000000 -0.008320 6.89701 -0.00000 0.49079 -0.003723 -0.000000 0.008320 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1765046689 eV energy without entropy= -677.1765046689 energy(sigma->0) = -677.17650467 d Force = 0.1836866E-03[-0.940E-05, 0.377E-03] d Energy = 0.1937482E-03-0.101E-04 d Force =-0.1268368E+00[-0.127E+00,-0.127E+00] d Ewald =-0.7825454E+00 0.656E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1350783E-03 (-0.1785110E-02) number of electron 560.0000077 magnetization augmentation part 35.1253987 magnetization free energy = -0.677176644420E+03 energy without entropy= -0.677176644420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2973577E-04 (-0.4697151E-04) number of electron 560.0000077 magnetization augmentation part 35.1248867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 1.1366 free energy = -0.677176674156E+03 energy without entropy= -0.677176674156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.6642695E-05 (-0.2066366E-05) number of electron 560.0000077 magnetization augmentation part 35.1248867 magnetization free energy = -0.677176667513E+03 energy without entropy= -0.677176667513E+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 -35.7076 2 -35.7076 3 -35.3019 4 -35.3019 5 -35.2874 6 -35.2874 7 -35.2874 8 -35.2874 9 -39.3589 10 -40.3041 11 -39.2407 12 -39.2407 13 -39.1900 14 -39.1900 15 -39.1900 16 -39.1900 17 -95.1335 18 -95.1335 19 -95.1335 20 -95.1335 21 -95.0329 22 -95.0329 23 -95.0329 24 -95.0329 25 -94.1822 26 -94.1822 27 -94.2374 28 -94.2374 29 -93.3980 30 -93.3980 31 -93.3980 32 -93.3980 33 -74.5993 34 -74.5993 35 -74.5993 36 -74.5993 37 -74.5648 38 -74.5648 39 -74.5648 40 -74.5648 41 -74.6579 42 -74.6579 43 -74.6579 44 -74.6579 45 -74.8037 46 -74.8037 47 -74.8037 48 -74.8037 49 -74.7755 50 -74.7755 51 -74.7755 52 -74.7755 53 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alpha+bet : -7.4917 Fermi energy: -0.3122683353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4226 2.00000 2 -28.4226 2.00000 3 -28.0382 2.00000 4 -28.0380 2.00000 5 -28.0115 2.00000 6 -28.0113 2.00000 7 -28.0062 2.00000 8 -28.0062 2.00000 9 -23.5107 2.00000 10 -23.5035 2.00000 11 -23.4500 2.00000 12 -23.4482 2.00000 13 -23.4201 2.00000 14 -23.4103 2.00000 15 -23.3716 2.00000 16 -23.3641 2.00000 17 -20.3291 2.00000 18 -20.3099 2.00000 19 -20.0921 2.00000 20 -20.0762 2.00000 21 -20.0644 2.00000 22 -20.0626 2.00000 23 -19.9860 2.00000 24 -19.9830 2.00000 25 -19.8881 2.00000 26 -19.8836 2.00000 27 -19.8456 2.00000 28 -19.8409 2.00000 29 -19.7798 2.00000 30 -19.7691 2.00000 31 -19.7498 2.00000 32 -19.7388 2.00000 33 -19.7130 2.00000 34 -19.6976 2.00000 35 -19.6315 2.00000 36 -19.6277 2.00000 37 -19.5194 2.00000 38 -19.5082 2.00000 39 -19.3627 2.00000 40 -19.3379 2.00000 41 -19.3372 2.00000 42 -19.3001 2.00000 43 -19.2953 2.00000 44 -19.2914 2.00000 45 -19.2811 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-.438E-12 0.298E-12 -.444E-14 -.133E-14 -.284E-13 0.982E-11 -.238E-10 -.101E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41407 -0.00000 3.92103 -0.001188 -0.000000 0.001957 5.75848 -0.00000 5.66000 0.001188 0.000000 -0.001957 3.04521 -0.00000 9.18937 -0.000047 -0.000000 0.001693 16.12734 -0.00000 0.39165 0.000047 0.000000 -0.001693 23.14275 4.93280 8.06230 -0.004596 -0.000038 -0.000643 16.07942 4.93280 1.40832 0.004596 -0.000038 0.000643 6.05461 3.16443 1.46352 0.004596 0.000038 0.000643 13.11793 3.16443 8.11750 -0.004596 0.000038 -0.000643 9.58627 -0.00000 4.79051 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.57387 4.04862 4.81812 -0.000000 0.000000 0.000000 14.59868 4.04862 4.76291 -0.000000 0.000000 0.000000 19.84532 3.95772 2.30170 -0.000579 0.000596 0.002109 19.37685 3.95772 7.16892 0.000579 0.000596 -0.002109 9.35204 4.13951 7.22412 0.000579 -0.000596 -0.002109 9.82050 4.13951 2.35691 -0.000579 -0.000596 0.002109 21.51769 5.28246 4.89861 -0.002462 -0.002724 -0.003826 17.70448 5.28246 4.57201 0.002462 -0.002724 0.003826 7.67967 2.81477 4.62721 0.002462 0.002724 0.003826 11.49288 2.81477 4.95381 -0.002462 0.002724 -0.003826 17.19966 2.72023 9.38139 0.005209 0.002003 0.004605 22.02251 2.72023 0.08922 -0.005209 0.002003 -0.004605 11.99770 5.37700 0.14443 -0.005209 -0.002003 -0.004605 7.17485 5.37700 9.43660 0.005209 -0.002003 0.004605 4.18508 -0.00000 2.74503 -0.000932 -0.000000 0.003326 14.98747 -0.00000 6.83599 0.000932 0.000000 -0.003326 2.23740 -0.00000 6.16520 -0.001180 -0.000000 0.005818 16.93515 -0.00000 3.41583 0.001180 0.000000 -0.005818 23.57473 6.32042 1.13168 -0.001439 0.000791 0.002956 15.64744 6.32042 8.33893 0.001439 0.000791 -0.002956 5.62263 1.77681 8.39414 0.001439 -0.000791 -0.002956 13.54992 1.77681 1.18689 -0.001439 -0.000791 0.002956 20.61063 3.69294 8.79689 0.003566 -0.001005 -0.002412 18.61154 3.69294 0.67373 -0.003566 -0.001005 0.002412 8.58673 4.40430 0.72893 -0.003566 0.001005 0.002412 10.58581 4.40430 8.85210 0.003566 0.001005 -0.002412 21.09956 4.22737 3.96183 0.000575 -0.007098 -0.007860 18.12261 4.22737 5.50879 -0.000575 -0.007098 0.007860 8.09780 3.86986 5.56399 -0.000575 0.007098 0.007860 11.07475 3.86986 4.01703 0.000575 0.007098 -0.007860 20.96541 5.02790 6.25220 0.004815 0.001988 0.005676 18.25676 5.02790 3.21841 -0.004815 0.001988 -0.005676 8.23195 3.06933 3.27362 -0.004815 -0.001988 -0.005676 10.94060 3.06933 6.30741 0.004815 -0.001988 0.005676 21.06976 6.62750 4.38350 -0.002725 0.009780 -0.000270 18.15241 6.62750 5.08712 0.002725 0.009780 0.000270 8.12760 1.46973 5.14233 0.002725 -0.009780 0.000270 11.04495 1.46973 4.43870 -0.002725 -0.009780 -0.000270 20.62774 1.34024 9.48636 0.005237 0.000689 -0.000581 18.59443 1.34024 -0.01575 -0.005237 0.000689 0.000581 8.56962 6.75700 0.03946 -0.005237 -0.000689 0.000581 10.60293 6.75700 9.54157 0.005237 -0.000689 -0.000581 21.58155 3.10571 1.46489 0.006300 -0.004063 -0.003675 17.64062 3.10571 8.00573 -0.006300 -0.004063 0.003675 7.61581 4.99152 8.06093 -0.006300 0.004063 0.003675 11.55674 4.99152 1.52010 0.006300 0.004063 -0.003675 23.00753 5.35068 4.98882 0.001735 0.000749 0.005310 16.21464 5.35068 4.48180 -0.001735 0.000749 -0.005310 6.18982 2.74655 4.53700 -0.001735 -0.000749 -0.005310 12.98272 2.74655 5.04403 0.001735 -0.000749 0.005310 3.44440 2.68536 0.12699 -0.009464 -0.003802 0.001062 15.72815 2.68536 9.45404 0.009464 -0.003802 -0.001062 25.75296 5.41188 9.39883 0.009464 0.003802 -0.001062 13.46921 5.41188 0.07178 -0.009464 0.003802 0.001062 1.11484 -0.00000 3.30785 -0.009760 -0.000000 0.015671 18.05770 -0.00000 6.27318 0.009760 0.000000 -0.015671 10.00386 -0.00000 6.79365 -0.005480 -0.000000 0.000671 9.16869 -0.00000 2.78738 0.005480 0.000000 -0.000671 3.77824 2.77373 6.27924 0.000387 0.001880 -0.001590 15.39430 2.77373 3.30179 -0.000387 0.001880 0.001590 25.41912 5.32350 3.24658 -0.000387 -0.001880 0.001590 13.80305 5.32350 6.22404 0.000387 -0.001880 -0.001590 20.54329 5.82928 1.63899 -0.004392 0.001055 -0.003389 18.67888 5.82928 7.83163 0.004392 0.001055 0.003389 8.65407 2.26795 7.88684 0.004392 -0.001055 0.003389 10.51847 2.26795 1.69419 -0.004392 -0.001055 -0.003389 19.82130 2.07821 6.45357 0.001447 0.008242 -0.003538 19.40087 2.07821 3.01705 -0.001447 0.008242 0.003538 9.37606 6.01902 3.07225 -0.001447 -0.008242 0.003538 9.79649 6.01902 6.50877 0.001447 -0.008242 -0.003538 3.69035 2.99564 3.28774 0.004251 -0.000822 0.002357 15.48220 2.99564 6.29329 -0.004251 -0.000822 -0.002357 25.50701 5.10159 6.23808 -0.004251 0.000822 -0.002357 13.71516 5.10159 3.23254 0.004251 0.000822 0.002357 12.24871 -0.00000 8.10839 0.000025 0.000000 -0.002469 6.92383 -0.00000 1.47263 -0.000025 -0.000000 0.002469 1.96973 -0.00000 2.81332 0.004083 -0.000000 0.006624 17.20282 -0.00000 6.76771 -0.004083 0.000000 -0.006624 1.42321 -0.00000 4.25565 -0.009992 -0.000000 0.004112 17.74934 -0.00000 5.32538 0.009992 0.000000 -0.004112 10.91198 -0.00000 7.22063 -0.002689 -0.000000 0.001471 8.26057 -0.00000 2.36040 0.002689 0.000000 -0.001471 9.39599 -0.00000 7.55291 0.002882 -0.000000 0.002510 9.77655 -0.00000 2.02812 -0.002882 0.000000 -0.002510 4.40131 2.45597 7.00437 0.001674 0.000142 0.001894 14.77124 2.45597 2.57666 -0.001674 0.000142 -0.001894 24.79605 5.64126 2.52145 -0.001674 -0.000142 -0.001894 14.42612 5.64126 6.94917 0.001674 -0.000142 0.001894 3.17914 2.01489 6.09502 -0.001764 -0.000847 0.004170 15.99341 2.01489 3.48601 0.001764 -0.000847 -0.004170 26.01822 6.08234 3.43081 0.001764 0.000847 -0.004170 13.20395 6.08234 6.03981 -0.001764 0.000847 0.004170 21.46243 5.81823 1.27038 0.002281 -0.002793 0.003760 17.75974 5.81823 8.20024 -0.002281 -0.002793 -0.003760 7.73493 2.27900 8.25544 -0.002281 0.002793 -0.003760 11.43762 2.27900 1.32558 0.002281 0.002793 0.003760 20.64971 6.27776 2.51000 -0.005334 -0.001671 0.000829 18.57246 6.27776 6.96062 0.005334 -0.001671 -0.000829 8.54765 1.81947 7.01583 0.005334 0.001671 -0.000829 10.62490 1.81947 2.56520 -0.005334 0.001671 0.000829 20.66943 1.59251 6.39992 -0.002550 -0.000573 -0.002266 18.55274 1.59251 3.07069 0.002550 -0.000573 0.002266 8.52792 6.50472 3.12590 0.002550 0.000573 0.002266 10.64462 6.50472 6.45513 -0.002550 0.000573 -0.002266 19.10515 1.39477 6.38245 0.005995 -0.001119 -0.003387 20.11703 1.39477 3.08817 -0.005995 -0.001119 0.003387 10.09221 6.70246 3.14337 -0.005995 0.001119 0.003387 9.08033 6.70246 6.43765 0.005995 0.001119 -0.003387 3.83058 2.02189 3.19277 0.000403 0.002125 -0.000873 15.34196 2.02189 6.38825 -0.000403 0.002125 0.000873 25.36678 6.07534 6.33305 -0.000403 -0.002125 0.000873 13.85539 6.07534 3.13757 0.000403 -0.002125 -0.000873 22.90738 3.18921 2.67264 0.001866 0.000417 -0.001186 16.31479 3.18921 6.79797 -0.001866 0.000417 0.001186 6.28997 4.90803 6.85318 -0.001866 -0.000417 0.001186 12.88257 4.90803 2.72785 0.001866 -0.000417 -0.001186 13.17527 -0.00000 7.75997 0.001498 0.000000 -0.003602 5.99728 -0.00000 1.82105 -0.001498 -0.000000 0.003602 12.27574 -0.00000 9.09025 0.004114 0.000000 -0.001109 6.89681 -0.00000 0.49078 -0.004114 -0.000000 0.001109 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1766675133 eV energy without entropy= -677.1766675133 energy(sigma->0) = -677.17666751 d Force = 0.1581677E-03[ 0.938E-04, 0.223E-03] d Energy = 0.1628445E-03-0.468E-05 d Force =-0.3728587E+00[-0.373E+00,-0.372E+00] d Ewald =-0.4682387E+00 0.954E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000163 1 .order -0.000164 -0.000229 -0.000099 (g-gl).g = 0.626E-03 g.g = 0.733E-03 gl.gl = 0.883E-03 g(Force) = 0.706E-03 g(Stress)= 0.274E-04 ortho =-0.281E-04 gamma = 0.70906 trial = 0.32047 opt step = 0.56656 (harmonic = 0.56656) maximal distance =0.00099630 next E = -677.176707 (d E = -0.00020) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 17.8 % 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 2.029 6.007 0.205 8.241 2 2.029 6.007 0.205 8.241 3 2.054 6.059 0.277 8.390 4 2.054 6.059 0.277 8.390 5 2.033 6.022 0.227 8.283 6 2.033 6.022 0.227 8.283 7 2.033 6.022 0.227 8.283 8 2.033 6.022 0.227 8.283 9 0.247 0.379 0.254 0.880 10 0.252 0.374 0.248 0.875 11 0.256 0.391 0.257 0.904 12 0.256 0.391 0.257 0.904 13 0.244 0.369 0.243 0.856 14 0.244 0.369 0.243 0.856 15 0.244 0.369 0.243 0.856 16 0.244 0.369 0.243 0.856 17 1.047 1.900 0.823 3.770 18 1.047 1.900 0.823 3.770 19 1.047 1.900 0.823 3.770 20 1.047 1.900 0.823 3.770 21 1.048 1.901 0.825 3.774 22 1.048 1.901 0.825 3.774 23 1.048 1.901 0.825 3.774 24 1.048 1.901 0.825 3.774 25 1.318 2.859 0.003 4.180 26 1.318 2.859 0.003 4.180 27 1.318 2.853 0.003 4.174 28 1.318 2.853 0.003 4.174 29 1.318 2.857 0.003 4.177 30 1.318 2.857 0.003 4.177 31 1.318 2.857 0.003 4.177 32 1.318 2.857 0.003 4.177 33 1.259 2.929 0.015 4.203 34 1.259 2.929 0.015 4.203 35 1.259 2.929 0.015 4.203 36 1.259 2.929 0.015 4.203 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 1.260 2.921 0.015 4.197 42 1.260 2.921 0.015 4.197 43 1.260 2.921 0.015 4.197 44 1.260 2.921 0.015 4.197 45 1.257 2.921 0.013 4.192 46 1.257 2.921 0.013 4.192 47 1.257 2.921 0.013 4.192 48 1.257 2.921 0.013 4.192 49 1.253 2.937 0.013 4.203 50 1.253 2.937 0.013 4.203 51 1.253 2.937 0.013 4.203 52 1.253 2.937 0.013 4.203 53 1.260 2.923 0.015 4.197 54 1.260 2.923 0.015 4.197 55 1.260 2.923 0.015 4.197 56 1.260 2.923 0.015 4.197 57 1.259 2.923 0.014 4.197 58 1.259 2.923 0.014 4.197 59 1.259 2.923 0.014 4.197 60 1.259 2.923 0.014 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 2.955 0.013 4.210 66 1.242 2.955 0.013 4.210 67 1.231 2.995 0.012 4.238 68 1.231 2.995 0.012 4.238 69 1.237 2.973 0.012 4.222 70 1.237 2.973 0.012 4.222 71 1.237 2.973 0.012 4.222 72 1.237 2.973 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 2.987 0.012 4.231 78 1.232 2.987 0.012 4.231 79 1.232 2.987 0.012 4.231 80 1.232 2.987 0.012 4.231 81 1.232 2.988 0.012 4.232 82 1.232 2.988 0.012 4.232 83 1.232 2.988 0.012 4.232 84 1.232 2.988 0.012 4.232 85 1.238 2.964 0.013 4.215 86 1.238 2.964 0.013 4.215 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.146 0.006 0.000 0.152 90 0.146 0.006 0.000 0.152 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 0.151 0.006 0.000 0.158 112 0.151 0.006 0.000 0.158 113 0.151 0.006 0.000 0.158 114 0.151 0.006 0.000 0.158 115 0.145 0.006 0.000 0.151 116 0.145 0.006 0.000 0.151 117 0.145 0.006 0.000 0.151 118 0.145 0.006 0.000 0.151 119 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 0.144 0.006 0.000 0.150 124 0.144 0.006 0.000 0.150 125 0.144 0.006 0.000 0.150 126 0.144 0.006 0.000 0.150 127 0.148 0.006 0.000 0.154 128 0.148 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 111.21 248.54 11.24 370.99 total amount of memory used by VASP MPI-rank0 333122. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 198109. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 36968. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 61128.930 User time (sec): 61098.229 System time (sec): 30.698 Elapsed time (sec): 61279.893 Maximum memory used (kb): 421936. Average memory used (kb): N/A Minor page faults: 1280908 Major page faults: 0 Voluntary context switches: 4342