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 2023.01.14 09:13:53 running on 31 total cores distrk: each k-point on 31 cores, 1 groups distr: one band on NCORE= 1 cores, 31 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_noD2 PREC = Accurate ENCUT = 500 IBRION = 2 NSW = 500 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 = 31 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= 0.0017 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0224 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) POSCAR: (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_no 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 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38 17 3.47 20 3.47 9 3.91 4 4.26 2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38 19 3.47 18 3.47 9 3.91 3 4.26 3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22 22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26 4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22 21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26 5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09 85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25 6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09 86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25 7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09 86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25 8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09 85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25 9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91 10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88 11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68 13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97 14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97 15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97 16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97 17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56 18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56 19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56 20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56 21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41 22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41 23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41 24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41 25 0.212 0.000 0.274- 3 3.16 2 3.34 26 0.788 0.000 0.726- 4 3.16 1 3.34 27 0.140 0.000 0.623- 3 3.09 2 3.38 28 0.860 0.000 0.377- 4 3.09 1 3.38 29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22 30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22 31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22 32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22 33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82 34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82 35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82 36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82 37 0.803 0.537 0.414- 17 1.47 13 2.04 38 0.660 0.537 0.586- 18 1.47 14 2.04 39 0.197 0.463 0.586- 19 1.47 15 2.04 40 0.340 0.463 0.414- 20 1.47 16 2.04 41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84 42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84 43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84 44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84 45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78 46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78 47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78 48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78 49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79 50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79 51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79 52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79 53 0.892 0.369 0.156- 22 1.48 13 2.08 54 0.739 0.369 0.844- 21 1.48 14 2.08 55 0.108 0.631 0.844- 24 1.48 15 2.08 56 0.261 0.631 0.156- 23 1.48 16 2.08 57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08 58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08 59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08 60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08 61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84 62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84 63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84 64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84 65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16 66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16 67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09 68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09 69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88 70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88 71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88 72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88 73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11 74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11 75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11 76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11 77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13 78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13 79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13 80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13 81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92 82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92 83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92 84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92 85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27 86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27 87 0.091 0.000 0.231- 65 1.00 88 0.909 0.000 0.769- 66 1.00 89 0.014 0.000 0.305- 65 1.00 90 0.986 0.000 0.695- 66 1.00 91 0.571 0.000 0.753- 67 1.00 92 0.429 0.000 0.247- 68 1.00 93 0.500 0.000 0.812- 67 1.00 94 0.500 0.000 0.188- 68 1.00 95 0.097 0.300 0.724- 69 1.00 96 0.603 0.300 0.276- 70 1.00 97 0.903 0.700 0.276- 71 1.00 98 0.397 0.700 0.724- 72 1.00 99 0.057 0.250 0.634- 69 1.00 100 0.693 0.250 0.366- 70 1.00 101 0.943 0.750 0.366- 71 1.00 102 0.307 0.750 0.634- 72 1.00 103 0.711 0.730 0.140- 73 1.00 104 0.559 0.730 0.860- 74 1.00 105 0.289 0.270 0.860- 75 1.00 106 0.441 0.270 0.140- 76 1.00 107 0.600 0.808 0.198- 73 1.00 108 0.592 0.808 0.802- 74 1.00 109 0.400 0.192 0.802- 75 1.00 110 0.408 0.192 0.198- 76 1.00 111 0.958 0.214 0.651- 77 1.00 112 0.829 0.214 0.349- 78 1.00 113 0.042 0.786 0.349- 79 1.00 114 0.171 0.786 0.651- 80 1.00 115 0.898 0.188 0.695- 77 1.00 116 0.914 0.188 0.305- 78 1.00 117 0.102 0.812 0.305- 79 1.00 118 0.086 0.812 0.695- 80 1.00 119 0.075 0.251 0.327- 81 1.00 120 0.674 0.251 0.673- 82 1.00 121 0.925 0.749 0.673- 83 1.00 122 0.326 0.749 0.327- 84 1.00 123 0.948 0.410 0.293- 81 1.00 124 0.642 0.410 0.707- 82 1.00 125 0.052 0.590 0.707- 83 1.00 126 0.358 0.590 0.293- 84 1.00 127 0.692 0.000 0.801- 85 1.00 128 0.308 0.000 0.199- 86 1.00 129 0.649 0.000 0.947- 85 1.00 130 0.351 0.000 0.053- 86 1.00 LATTYP: Found a base centered monoclinic cell. ALAT = 19.6742000000 B/A-ratio = 0.8225188318 C/A-ratio = 0.4824287643 COS(beta) = -0.0850691279 Lattice vectors: A1 = ( 9.8371000000, -8.0912000000, 0.0000000000) A2 = ( 9.8371000000, 8.0912000000, 0.0000000000) A3 = ( -0.8074251200, 0.0000000000, 9.4569941600) 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 : 1505.4389 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 position of ions in fractional coordinates (direct lattice) 0.691460000 0.000000000 0.419400000 0.308540000 0.000000000 0.580600000 0.192740000 0.000000000 0.939440000 0.807260000 0.000000000 0.060560000 0.888260000 0.612660000 0.847730000 0.499080000 0.612660000 0.152270000 0.111740000 0.387340000 0.152270000 0.500920000 0.387340000 0.847730000 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751640000 0.497000000 0.248220000 0.751360000 0.497000000 0.751780000 0.248360000 0.503000000 0.751780000 0.248640000 0.503000000 0.248220000 0.765900000 0.662460000 0.516960000 0.571640000 0.662460000 0.483040000 0.234100000 0.337540000 0.483040000 0.428360000 0.337540000 0.516960000 0.733990000 0.335000000 0.986470000 0.931010000 0.335000000 0.013530000 0.266010000 0.665000000 0.013530000 0.068990000 0.665000000 0.986470000 0.212370000 0.000000000 0.273540000 0.787630000 0.000000000 0.726460000 0.139660000 0.000000000 0.623040000 0.860340000 0.000000000 0.376960000 0.789240000 0.779560000 0.135600000 0.431200000 0.779560000 0.864400000 0.210760000 0.220440000 0.864400000 0.568800000 0.220440000 0.135600000 0.838750000 0.465340000 0.915390000 0.695910000 0.465340000 0.084610000 0.161250000 0.534660000 0.084610000 0.304090000 0.534660000 0.915390000 0.802800000 0.536940000 0.414190000 0.660260000 0.536940000 0.585810000 0.197200000 0.463060000 0.585810000 0.339740000 0.463060000 0.414190000 0.763030000 0.624260000 0.657470000 0.612710000 0.624260000 0.342530000 0.236970000 0.375740000 0.342530000 0.387290000 0.375740000 0.657470000 0.659410000 0.828200000 0.471410000 0.512390000 0.828200000 0.528590000 0.340590000 0.171800000 0.528590000 0.487610000 0.171800000 0.471410000 0.985270000 0.172720000 0.963080000 0.842010000 0.172720000 0.036920000 0.014730000 0.827280000 0.036920000 0.157990000 0.827280000 0.963080000 0.892230000 0.368580000 0.156360000 0.739190000 0.368580000 0.843640000 0.107770000 0.631420000 0.843640000 0.260810000 0.631420000 0.156360000 0.839970000 0.665220000 0.526210000 0.494810000 0.665220000 0.473790000 0.160030000 0.334780000 0.473790000 0.505190000 0.334780000 0.526210000 0.006410000 0.333200000 0.017790000 0.660390000 0.333200000 0.982210000 0.993590000 0.666800000 0.982210000 0.339610000 0.666800000 0.017790000 0.040070000 0.000000000 0.219130000 0.959930000 0.000000000 0.780870000 0.520950000 0.000000000 0.719990000 0.479050000 0.000000000 0.280010000 0.038650000 0.347820000 0.651940000 0.613530000 0.347820000 0.348060000 0.961350000 0.652180000 0.348060000 0.386470000 0.652180000 0.651940000 0.667320000 0.716940000 0.146570000 0.615740000 0.716940000 0.853430000 0.332680000 0.283060000 0.853430000 0.384260000 0.283060000 0.146570000 0.884290000 0.270980000 0.648430000 0.844730000 0.270980000 0.351570000 0.115710000 0.729020000 0.351570000 0.155270000 0.729020000 0.648430000 0.010660000 0.371980000 0.342530000 0.617360000 0.371980000 0.657470000 0.989340000 0.628020000 0.657470000 0.382640000 0.628020000 0.342530000 0.646900000 0.000000000 0.842000000 0.353100000 0.000000000 0.158000000 0.091000000 0.000000000 0.231000000 0.909000000 0.000000000 0.769000000 0.014000000 0.000000000 0.305000000 0.986000000 0.000000000 0.695000000 0.570600000 0.000000000 0.753000000 0.429400000 0.000000000 0.247000000 0.500000000 0.000000000 0.812000000 0.500000000 0.000000000 0.188000000 0.096900000 0.300000000 0.724000000 0.603100000 0.300000000 0.276000000 0.903100000 0.700000000 0.276000000 0.396900000 0.700000000 0.724000000 0.057400000 0.249800000 0.634000000 0.692800000 0.249800000 0.366000000 0.942600000 0.750200000 0.366000000 0.307200000 0.750200000 0.634000000 0.710800000 0.730000000 0.140000000 0.559200000 0.730000000 0.860000000 0.289200000 0.270000000 0.860000000 0.440800000 0.270000000 0.140000000 0.600100000 0.807800000 0.198000000 0.592100000 0.807800000 0.802000000 0.399900000 0.192200000 0.802000000 0.407900000 0.192200000 0.198000000 0.957800000 0.213600000 0.651000000 0.828600000 0.213600000 0.349000000 0.042200000 0.786400000 0.349000000 0.171400000 0.786400000 0.651000000 0.897700000 0.187800000 0.695000000 0.914500000 0.187800000 0.305000000 0.102300000 0.812200000 0.305000000 0.085500000 0.812200000 0.695000000 0.075200000 0.250800000 0.327000000 0.674000000 0.250800000 0.673000000 0.924800000 0.749200000 0.673000000 0.326000000 0.749200000 0.327000000 0.947800000 0.410000000 0.293000000 0.642200000 0.410000000 0.707000000 0.052200000 0.590000000 0.707000000 0.357800000 0.590000000 0.293000000 0.692100000 0.000000000 0.801000000 0.307900000 0.000000000 0.199000000 0.649000000 0.000000000 0.947300000 0.351000000 0.000000000 0.052700000 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 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025413994 -0.030897765 0.002169812 0.500000000 -0.000000000 0.000000000 0.000000000 0.061795531 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.052870922 0.000000000 0.000000000 0.500000000 Length of vectors 0.040065585 0.061795531 0.052870922 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 0.025414 -0.030898 0.002170 2.000000 0.000000 0.061796 0.000000 1.000000 0.000000 0.000000 0.052871 1.000000 0.025414 -0.030898 0.055041 2.000000 0.000000 0.061796 0.052871 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 372 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 = 967680 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30115 dimension x,y,z NGX = 144 NGY = 96 NGZ = 70 dimension x,y,z NGXF= 288 NGYF= 192 NGZF= 140 support grid NGXF= 288 NGYF= 192 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 12.17, 12.53, 12.26 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.34, 25.06, 24.52 a.u. SYSTEM = (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_no POSCAR = (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_no 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 = 500.0 eV 36.75 Ry 6.06 a.u. 35.87 23.22 17.31*2*pi/ulx,y,z ENINI = 500.0 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 = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 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= -0.885E-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 = 0.67E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222 Thomas-Fermi vector in A = 2.313727 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 92 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 : 500.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02541399 -0.03089777 0.00216981 0.250 0.00000000 0.06179553 0.00000000 0.125 0.00000000 0.00000000 0.05287092 0.125 0.02541399 -0.03089777 0.05504073 0.250 0.00000000 0.06179553 0.05287092 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) 0.69146000 0.00000000 0.41940000 0.30854000 0.00000000 0.58060000 0.19274000 0.00000000 0.93944000 0.80726000 0.00000000 0.06056000 0.88826000 0.61266000 0.84773000 0.49908000 0.61266000 0.15227000 0.11174000 0.38734000 0.15227000 0.50092000 0.38734000 0.84773000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75164000 0.49700000 0.24822000 0.75136000 0.49700000 0.75178000 0.24836000 0.50300000 0.75178000 0.24864000 0.50300000 0.24822000 0.76590000 0.66246000 0.51696000 0.57164000 0.66246000 0.48304000 0.23410000 0.33754000 0.48304000 0.42836000 0.33754000 0.51696000 0.73399000 0.33500000 0.98647000 0.93101000 0.33500000 0.01353000 0.26601000 0.66500000 0.01353000 0.06899000 0.66500000 0.98647000 0.21237000 0.00000000 0.27354000 0.78763000 0.00000000 0.72646000 0.13966000 0.00000000 0.62304000 0.86034000 0.00000000 0.37696000 0.78924000 0.77956000 0.13560000 0.43120000 0.77956000 0.86440000 0.21076000 0.22044000 0.86440000 0.56880000 0.22044000 0.13560000 0.83875000 0.46534000 0.91539000 0.69591000 0.46534000 0.08461000 0.16125000 0.53466000 0.08461000 0.30409000 0.53466000 0.91539000 0.80280000 0.53694000 0.41419000 0.66026000 0.53694000 0.58581000 0.19720000 0.46306000 0.58581000 0.33974000 0.46306000 0.41419000 0.76303000 0.62426000 0.65747000 0.61271000 0.62426000 0.34253000 0.23697000 0.37574000 0.34253000 0.38729000 0.37574000 0.65747000 0.65941000 0.82820000 0.47141000 0.51239000 0.82820000 0.52859000 0.34059000 0.17180000 0.52859000 0.48761000 0.17180000 0.47141000 0.98527000 0.17272000 0.96308000 0.84201000 0.17272000 0.03692000 0.01473000 0.82728000 0.03692000 0.15799000 0.82728000 0.96308000 0.89223000 0.36858000 0.15636000 0.73919000 0.36858000 0.84364000 0.10777000 0.63142000 0.84364000 0.26081000 0.63142000 0.15636000 0.83997000 0.66522000 0.52621000 0.49481000 0.66522000 0.47379000 0.16003000 0.33478000 0.47379000 0.50519000 0.33478000 0.52621000 0.00641000 0.33320000 0.01779000 0.66039000 0.33320000 0.98221000 0.99359000 0.66680000 0.98221000 0.33961000 0.66680000 0.01779000 0.04007000 0.00000000 0.21913000 0.95993000 0.00000000 0.78087000 0.52095000 0.00000000 0.71999000 0.47905000 0.00000000 0.28001000 0.03865000 0.34782000 0.65194000 0.61353000 0.34782000 0.34806000 0.96135000 0.65218000 0.34806000 0.38647000 0.65218000 0.65194000 0.66732000 0.71694000 0.14657000 0.61574000 0.71694000 0.85343000 0.33268000 0.28306000 0.85343000 0.38426000 0.28306000 0.14657000 0.88429000 0.27098000 0.64843000 0.84473000 0.27098000 0.35157000 0.11571000 0.72902000 0.35157000 0.15527000 0.72902000 0.64843000 0.01066000 0.37198000 0.34253000 0.61736000 0.37198000 0.65747000 0.98934000 0.62802000 0.65747000 0.38264000 0.62802000 0.34253000 0.64690000 0.00000000 0.84200000 0.35310000 0.00000000 0.15800000 0.09100000 0.00000000 0.23100000 0.90900000 0.00000000 0.76900000 0.01400000 0.00000000 0.30500000 0.98600000 0.00000000 0.69500000 0.57060000 0.00000000 0.75300000 0.42940000 0.00000000 0.24700000 0.50000000 0.00000000 0.81200000 0.50000000 0.00000000 0.18800000 0.09690000 0.30000000 0.72400000 0.60310000 0.30000000 0.27600000 0.90310000 0.70000000 0.27600000 0.39690000 0.70000000 0.72400000 0.05740000 0.24980000 0.63400000 0.69280000 0.24980000 0.36600000 0.94260000 0.75020000 0.36600000 0.30720000 0.75020000 0.63400000 0.71080000 0.73000000 0.14000000 0.55920000 0.73000000 0.86000000 0.28920000 0.27000000 0.86000000 0.44080000 0.27000000 0.14000000 0.60010000 0.80780000 0.19800000 0.59210000 0.80780000 0.80200000 0.39990000 0.19220000 0.80200000 0.40790000 0.19220000 0.19800000 0.95780000 0.21360000 0.65100000 0.82860000 0.21360000 0.34900000 0.04220000 0.78640000 0.34900000 0.17140000 0.78640000 0.65100000 0.89770000 0.18780000 0.69500000 0.91450000 0.18780000 0.30500000 0.10230000 0.81220000 0.30500000 0.08550000 0.81220000 0.69500000 0.07520000 0.25080000 0.32700000 0.67400000 0.25080000 0.67300000 0.92480000 0.74920000 0.67300000 0.32600000 0.74920000 0.32700000 0.94780000 0.41000000 0.29300000 0.64220000 0.41000000 0.70700000 0.05220000 0.59000000 0.70700000 0.35780000 0.59000000 0.29300000 0.69210000 0.00000000 0.80100000 0.30790000 0.00000000 0.19900000 0.64900000 0.00000000 0.94730000 0.35100000 0.00000000 0.05270000 position of ions in cartesian coordinates (Angst): 13.26528824 0.00000000 3.96626335 5.60148664 0.00000000 5.49073081 3.03347785 0.00000000 8.88427859 15.83329703 0.00000000 0.57271557 22.81812408 4.95715459 8.01697766 15.72285080 4.95715459 1.44001650 5.88575080 3.13404541 1.44001650 12.98102408 3.13404541 8.01697766 9.43338744 0.00000000 4.72849708 0.00000000 0.00000000 0.00000000 4.51483744 4.04560000 4.72849708 14.35193744 4.04560000 4.72849708 19.47653532 4.02132640 2.34741509 19.06443956 4.02132640 7.10957907 9.22733956 4.06987360 7.10957907 9.63943532 4.06987360 2.34741509 21.16774856 5.36009635 4.88888770 17.37322632 5.36009635 4.56810646 7.53612632 2.73110365 4.56810646 11.33064856 2.73110365 4.88888770 16.93959390 2.71055200 9.32904103 21.60138098 2.71055200 0.12795313 11.76428098 5.38064800 0.12795313 7.10249390 5.38064800 9.32904103 3.95734679 0.00000000 2.58686618 14.90942809 0.00000000 6.87012798 2.24464063 0.00000000 5.89208564 16.62213425 0.00000000 3.56490852 23.08678844 6.30757587 1.28236841 15.45418644 6.30757587 8.17462575 5.61708644 1.78362413 8.17462575 13.24968844 1.78362413 1.28236841 20.34022248 3.76515901 8.65683788 18.20075240 3.76515901 0.80015628 8.36365240 4.32604099 0.80015628 10.50312248 4.32604099 8.65683788 20.74195282 4.34448893 3.91699241 17.79902206 4.34448893 5.54000175 7.96192206 3.74671107 5.54000175 10.90485282 3.74671107 3.91699241 20.62205508 5.05101251 6.21768995 17.91891980 5.05101251 3.23930421 8.08181980 3.04018749 3.23930421 10.78495508 3.04018749 6.21768995 20.73982217 6.70113184 4.45812162 17.80115271 6.70113184 4.99887254 7.96405271 1.39006816 4.99887254 10.90272217 1.39006816 4.45812162 20.30584796 1.39751206 9.10784194 18.23512692 1.39751206 0.34915222 8.39802692 6.69368794 0.34915222 10.46874796 6.69368794 9.10784194 21.05342079 2.98225450 1.47869561 17.48755409 2.98225450 7.97829855 7.65045409 5.10894550 7.97829855 11.21632079 5.10894550 1.47869561 22.64469826 5.38242806 4.97636490 15.89627662 5.38242806 4.48062926 6.05917662 2.70877194 4.48062926 12.80759826 2.70877194 4.97636490 3.38946925 2.69598784 0.16823993 15.47730563 2.69598784 9.28875423 25.31440563 5.39521216 9.28875423 13.22656925 5.39521216 0.16823993 0.61141413 0.00000000 2.07231113 18.25536075 0.00000000 7.38468303 9.66793648 0.00000000 6.80894123 9.19883840 0.00000000 2.64805293 3.65555522 2.81428118 6.16539277 15.21121966 2.81428118 3.29160139 25.04831966 5.27691882 3.29160139 13.49265522 5.27691882 6.16539277 20.06325332 5.80090493 1.38611163 18.47772156 5.80090493 8.07088253 8.64062156 2.29029507 8.07088253 10.22615332 2.29029507 1.38611163 19.53979701 2.19255338 6.13219872 19.00117787 2.19255338 3.32479544 9.16407787 5.89864662 3.32479544 9.70269701 5.89864662 6.13219872 3.59236410 3.00976458 3.23930421 15.27441078 3.00976458 6.21768995 25.11151078 5.08143542 6.21768995 13.42946410 5.08143542 3.23930421 12.04738803 0.00000000 7.96278908 6.81938685 0.00000000 1.49420508 1.60383700 0.00000000 2.18456565 17.26293788 0.00000000 7.27242851 0.02917414 0.00000000 2.88438322 18.83760074 0.00000000 6.57261094 10.61810740 0.00000000 7.12111660 8.24866748 0.00000000 2.33587756 9.18147080 0.00000000 7.67907926 9.68530408 0.00000000 1.77791490 4.27298419 2.42736000 6.84686377 14.59379069 2.42736000 2.61013039 24.43089069 5.66384000 2.61013039 14.11008419 5.66384000 6.84686377 3.07469913 2.02118176 5.99573430 15.79207575 2.02118176 3.46125986 25.62917575 6.07001824 3.46125986 12.91179913 6.07001824 5.99573430 21.05246484 5.90657600 1.32397918 17.48851004 5.90657600 8.13301498 7.65141004 2.18462400 8.13301498 11.21536484 2.18462400 1.32397918 19.59302663 6.53607136 1.87248484 18.94794825 6.53607136 7.58450932 9.11084825 1.55512864 7.58450932 9.75592663 1.55512864 1.87248484 20.41951957 1.72828032 6.15650320 18.12145531 1.72828032 3.30049096 8.28435531 6.36291968 3.30049096 10.58241957 6.36291968 6.15650320 18.94777626 1.51952736 6.57261094 19.59319862 1.51952736 2.88438322 9.75609862 6.57167264 2.88438322 9.11067626 6.57167264 6.57261094 3.68261651 2.02927296 3.09243709 15.18415837 2.02927296 6.36455707 25.02125837 6.06192704 6.36455707 13.51971651 6.06192704 3.09243709 22.44384220 3.31739200 2.77089929 16.09713268 3.31739200 6.68609487 6.26003268 4.77380800 6.68609487 12.60674220 4.77380800 2.77089929 12.96976630 0.00000000 7.57505232 5.89700858 0.00000000 1.88194184 12.00368198 0.00000000 8.95861057 6.86309290 0.00000000 0.49838359 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38215 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38226 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 38308 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 38214 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 38178 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 38192 maximum and minimum number of plane-waves per node : 38308 38178 maximum number of plane-waves: 38308 maximum index in each direction: IXMAX= 35 IYMAX= 23 IZMAX= 17 IXMIN= -36 IYMIN= -23 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 144 NGY is ok and might be reduce to 96 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 375309. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 223152. kBytes fftplans : 12962. kBytes grid : 62859. kBytes one-center: 1054. kBytes wavefun : 45282. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 71 NGY = 47 NGZ = 35 (NGX =288 NGY =192 NGZ =140) gives a total of 116795 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 1498 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.155 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) : 0.3931166E+04 (-0.2777242E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01936132 eigenvalues EBANDS = -1207.34195736 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3931.16607771 eV energy without entropy = 3931.18543902 energy(sigma->0) = 3931.17575837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) :-0.4350002E+04 (-0.4228261E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5557.36320428 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.83580789 eV energy without entropy = -418.83580789 energy(sigma->0) = -418.83580789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) :-0.3252478E+03 (-0.3236172E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5882.61101672 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.08362034 eV energy without entropy = -744.08362034 energy(sigma->0) = -744.08362034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6479 total energy-change (2. order) :-0.6946305E+01 (-0.6923908E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.55732160 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.02992522 eV energy without entropy = -751.02992522 energy(sigma->0) = -751.02992522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7006 total energy-change (2. order) :-0.3938045E+00 (-0.3936612E+00) number of electron 559.9999957 magnetization augmentation part 42.7253291 magnetization Broyden mixing: rms(total) = 0.13271E+02 rms(broyden)= 0.13270E+02 rms(prec ) = 0.13774E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.95112610 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.42372971 eV energy without entropy = -751.42372971 energy(sigma->0) = -751.42372971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.7801681E+02 (-0.2961495E+02) number of electron 559.9999966 magnetization augmentation part 35.4579030 magnetization Broyden mixing: rms(total) = 0.68363E+01 rms(broyden)= 0.68358E+01 rms(prec ) = 0.68860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6467 1.6467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13882.82690807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.15106132 PAW double counting = 41982.04424803 -41622.69714559 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4999.28894212 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.40691569 eV energy without entropy = -673.40691569 energy(sigma->0) = -673.40691569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1714661E+00 (-0.2123411E+01) number of electron 559.9999966 magnetization augmentation part 35.0451071 magnetization Broyden mixing: rms(total) = 0.17724E+01 rms(broyden)= 0.17723E+01 rms(prec ) = 0.18134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 1.0972 1.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14052.39969683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.29001210 PAW double counting = 60085.19615951 -59728.56681704 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4839.30881027 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.57838179 eV energy without entropy = -673.57838179 energy(sigma->0) = -673.57838179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6076 total energy-change (2. order) : 0.1796333E+00 (-0.1431525E+00) number of electron 559.9999965 magnetization augmentation part 35.3498398 magnetization Broyden mixing: rms(total) = 0.35214E+00 rms(broyden)= 0.35213E+00 rms(prec ) = 0.38896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 1.0791 1.2499 2.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14075.11379879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.07939026 PAW double counting = 65623.85205855 -65268.30165232 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4817.12551697 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.39874854 eV energy without entropy = -673.39874854 energy(sigma->0) = -673.39874854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.3858345E-02 (-0.1912917E-01) number of electron 559.9999965 magnetization augmentation part 35.2482194 magnetization Broyden mixing: rms(total) = 0.10460E+00 rms(broyden)= 0.10460E+00 rms(prec ) = 0.13023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 2.3529 1.0795 1.0795 1.7379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14108.19374752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.37374976 PAW double counting = 66740.75020036 -66385.99405367 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4785.54952655 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.40260688 eV energy without entropy = -673.40260688 energy(sigma->0) = -673.40260688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) :-0.9616683E-02 (-0.5056061E-02) number of electron 559.9999965 magnetization augmentation part 35.2266637 magnetization Broyden mixing: rms(total) = 0.49704E-01 rms(broyden)= 0.49701E-01 rms(prec ) = 0.61368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 2.2301 2.1104 1.1075 1.1075 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14119.64404876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.07553613 PAW double counting = 66919.29334182 -66564.54501629 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4774.80280720 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41222357 eV energy without entropy = -673.41222357 energy(sigma->0) = -673.41222357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1910266E-02 (-0.1040212E-02) number of electron 559.9999965 magnetization augmentation part 35.2329081 magnetization Broyden mixing: rms(total) = 0.24925E-01 rms(broyden)= 0.24923E-01 rms(prec ) = 0.33504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6080 2.6996 2.3779 1.3355 1.0706 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14122.37267761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.17697580 PAW double counting = 66790.13641289 -66435.30866563 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.25695001 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41413383 eV energy without entropy = -673.41413383 energy(sigma->0) = -673.41413383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.2792149E-03 (-0.5523814E-03) number of electron 559.9999965 magnetization augmentation part 35.2350628 magnetization Broyden mixing: rms(total) = 0.10419E-01 rms(broyden)= 0.10416E-01 rms(prec ) = 0.13566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 2.9111 2.3826 1.6266 1.0243 1.0243 0.9786 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.38714945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.35749402 PAW double counting = 66738.70893192 -66383.83651330 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.46794696 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41441305 eV energy without entropy = -673.41441305 energy(sigma->0) = -673.41441305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) :-0.4943366E-04 (-0.1528646E-03) number of electron 559.9999965 magnetization augmentation part 35.2359924 magnetization Broyden mixing: rms(total) = 0.72553E-02 rms(broyden)= 0.72545E-02 rms(prec ) = 0.88364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 3.1041 2.4027 1.7126 1.0530 1.0530 1.0325 1.0325 0.7864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.11122464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37622983 PAW double counting = 66745.65388899 -66390.77571809 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.76840930 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41446248 eV energy without entropy = -673.41446248 energy(sigma->0) = -673.41446248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.3391309E-05 (-0.3442890E-04) number of electron 559.9999965 magnetization augmentation part 35.2355894 magnetization Broyden mixing: rms(total) = 0.36775E-02 rms(broyden)= 0.36767E-02 rms(prec ) = 0.46426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 3.1828 2.3646 2.0243 1.1352 1.1352 1.0732 0.8990 0.9865 0.9865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.34839764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37487706 PAW double counting = 66754.65059963 -66399.77385116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.52845771 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41445909 eV energy without entropy = -673.41445909 energy(sigma->0) = -673.41445909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2184948E-05 (-0.6828769E-05) number of electron 559.9999965 magnetization augmentation part 35.2355894 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.50291185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37544377 PAW double counting = 66765.62691563 -66410.75932272 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.36535247 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41445690 eV energy without entropy = -673.41445690 energy(sigma->0) = -673.41445690 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2612 2 -35.2612 3 -34.9181 4 -34.9181 5 -34.8527 6 -34.8527 7 -34.8527 8 -34.8527 9 -39.3462 10 -39.2600 11 -38.7631 12 -38.7631 13 -38.6758 14 -38.6758 15 -38.6758 16 -38.6758 17 -94.7957 18 -94.7957 19 -94.7957 20 -94.7957 21 -94.5502 22 -94.5502 23 -94.5502 24 -94.5502 25 -93.8977 26 -93.8977 27 -93.6498 28 -93.6498 29 -93.2043 30 -93.2043 31 -93.2043 32 -93.2043 33 -74.0391 34 -74.0391 35 -74.0391 36 -74.0391 37 -74.1935 38 -74.1935 39 -74.1935 40 -74.1935 41 -74.3485 42 -74.3485 43 -74.3485 44 -74.3485 45 -74.4941 46 -74.4941 47 -74.4941 48 -74.4941 49 -74.3186 50 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-6.0650 2.00000 145 -6.0590 2.00000 146 -6.0376 2.00000 147 -5.8927 2.00000 148 -5.8728 2.00000 149 -5.7047 2.00000 150 -5.6384 2.00000 151 -5.3806 2.00000 152 -5.3650 2.00000 153 -5.3597 2.00000 154 -5.3273 2.00000 155 -5.1601 2.00000 156 -5.0753 2.00000 157 -4.9521 2.00000 158 -4.7144 2.00000 159 -4.6926 2.00000 160 -4.6313 2.00000 161 -4.6011 2.00000 162 -4.4843 2.00000 163 -4.4186 2.00000 164 -4.3150 2.00000 165 -4.2089 2.00000 166 -4.0774 2.00000 167 -3.9514 2.00000 168 -3.9083 2.00000 169 -3.8717 2.00000 170 -3.7493 2.00000 171 -3.6944 2.00000 172 -3.5739 2.00000 173 -3.5636 2.00000 174 -3.5443 2.00000 175 -3.5405 2.00000 176 -3.4662 2.00000 177 -3.4072 2.00000 178 -3.3415 2.00000 179 -3.3206 2.00000 180 -3.3204 2.00000 181 -3.2593 2.00000 182 -3.2260 2.00000 183 -3.2201 2.00000 184 -3.1688 2.00000 185 -3.1538 2.00000 186 -3.1083 2.00000 187 -3.1054 2.00000 188 -3.0842 2.00000 189 -3.0802 2.00000 190 -3.0573 2.00000 191 -2.9593 2.00000 192 -2.9509 2.00000 193 -2.9507 2.00000 194 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0.016169 0.084877 -0.004452 5.61709 1.78362 8.17463 0.016169 -0.084877 -0.004452 13.24969 1.78362 1.28237 -0.016169 -0.084877 0.004452 20.34022 3.76516 8.65684 0.033365 0.158031 -0.204974 18.20075 3.76516 0.80016 -0.033365 0.158031 0.204974 8.36365 4.32604 0.80016 -0.033365 -0.158031 0.204974 10.50312 4.32604 8.65684 0.033365 -0.158031 -0.204974 20.74195 4.34449 3.91699 0.047821 -0.116072 -0.181128 17.79902 4.34449 5.54000 -0.047821 -0.116072 0.181128 7.96192 3.74671 5.54000 -0.047821 0.116072 0.181128 10.90485 3.74671 3.91699 0.047821 0.116072 -0.181128 20.62206 5.05101 6.21769 -0.209666 -0.000785 0.713998 17.91892 5.05101 3.23930 0.209666 -0.000785 -0.713998 8.08182 3.04019 3.23930 0.209666 0.000785 -0.713998 10.78496 3.04019 6.21769 -0.209666 0.000785 0.713998 20.73982 6.70113 4.45812 -0.233549 0.931524 -0.103354 17.80115 6.70113 4.99887 0.233549 0.931524 0.103354 7.96405 1.39007 4.99887 0.233549 -0.931524 0.103354 10.90272 1.39007 4.45812 -0.233549 -0.931524 -0.103354 20.30585 1.39751 9.10784 -0.224656 -0.862919 -0.140113 18.23513 1.39751 0.34915 0.224656 -0.862919 0.140113 8.39803 6.69369 0.34915 0.224656 0.862919 0.140113 10.46875 6.69369 9.10784 -0.224656 0.862919 -0.140113 21.05342 2.98225 1.47870 -0.123721 0.049801 0.700591 17.48755 2.98225 7.97830 0.123721 0.049801 -0.700591 7.65045 5.10895 7.97830 0.123721 -0.049801 -0.700591 11.21632 5.10895 1.47870 -0.123721 -0.049801 0.700591 22.64470 5.38243 4.97636 0.619615 0.185295 0.055845 15.89628 5.38243 4.48063 -0.619615 0.185295 -0.055845 6.05918 2.70877 4.48063 -0.619615 -0.185295 -0.055845 12.80760 2.70877 4.97636 0.619615 -0.185295 0.055845 3.38947 2.69599 0.16824 0.659613 -0.119901 0.045067 15.47731 2.69599 9.28875 -0.659613 -0.119901 -0.045067 25.31441 5.39521 9.28875 -0.659613 0.119901 -0.045067 13.22657 5.39521 0.16824 0.659613 0.119901 0.045067 0.61141 0.00000 2.07231 -0.492247 -0.000000 0.000169 18.25536 0.00000 7.38468 0.492247 -0.000000 -0.000169 9.66794 0.00000 6.80894 -0.193551 -0.000000 1.342579 9.19884 0.00000 2.64805 0.193551 -0.000000 -1.342579 3.65556 2.81428 6.16539 -0.437965 -0.782213 0.137408 15.21122 2.81428 3.29160 0.437965 -0.782213 -0.137408 25.04832 5.27692 3.29160 0.437965 0.782213 -0.137408 13.49266 5.27692 6.16539 -0.437965 0.782213 0.137408 20.06325 5.80090 1.38611 -0.640647 0.026827 0.370446 18.47772 5.80090 8.07088 0.640647 0.026827 -0.370446 8.64062 2.29030 8.07088 0.640647 -0.026827 -0.370446 10.22615 2.29030 1.38611 -0.640647 -0.026827 0.370446 19.53980 2.19255 6.13220 0.075988 -0.918461 0.641294 19.00118 2.19255 3.32480 -0.075988 -0.918461 -0.641294 9.16408 5.89865 3.32480 -0.075988 0.918461 -0.641294 9.70270 5.89865 6.13220 0.075988 0.918461 0.641294 3.59236 3.00976 3.23930 -0.178986 0.003849 -0.234506 15.27441 3.00976 6.21769 0.178986 0.003849 0.234506 25.11151 5.08144 6.21769 0.178986 -0.003849 0.234506 13.42946 5.08144 3.23930 -0.178986 -0.003849 -0.234506 12.04739 0.00000 7.96279 -0.514964 -0.000000 -0.073963 6.81939 0.00000 1.49421 0.514964 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8.13301 0.270239 -0.474305 -0.278519 11.21536 2.18462 1.32398 -0.270239 -0.474305 0.278519 19.59303 6.53607 1.87248 1.040787 -1.048700 -0.126545 18.94795 6.53607 7.58451 -1.040787 -1.048700 0.126545 9.11085 1.55513 7.58451 -1.040787 1.048700 0.126545 9.75593 1.55513 1.87248 1.040787 1.048700 -0.126545 20.41952 1.72828 6.15650 -0.320365 0.369392 -0.133157 18.12146 1.72828 3.30049 0.320365 0.369392 0.133157 8.28436 6.36292 3.30049 0.320365 -0.369392 0.133157 10.58242 6.36292 6.15650 -0.320365 -0.369392 -0.133157 18.94778 1.51953 6.57261 0.299158 1.254498 -0.138514 19.59320 1.51953 2.88438 -0.299158 1.254498 0.138514 9.75610 6.57167 2.88438 -0.299158 -1.254498 0.138514 9.11068 6.57167 6.57261 0.299158 -1.254498 -0.138514 3.68262 2.02927 3.09244 -0.220575 0.334135 -0.013224 15.18416 2.02927 6.36456 0.220575 0.334135 0.013224 25.02126 6.06193 6.36456 0.220575 -0.334135 0.013224 13.51972 6.06193 3.09244 -0.220575 -0.334135 -0.013224 22.44384 3.31739 2.77090 0.282705 -0.446369 0.155699 16.09713 3.31739 6.68609 -0.282705 -0.446369 -0.155699 6.26003 4.77381 6.68609 -0.282705 0.446369 -0.155699 12.60674 4.77381 2.77090 0.282705 0.446369 0.155699 12.96977 0.00000 7.57505 -0.180999 -0.000000 0.636502 5.89701 0.00000 1.88194 0.180999 -0.000000 -0.636502 12.00368 0.00000 8.95861 0.625393 -0.000000 -0.673953 6.86309 0.00000 0.49838 -0.625393 -0.000000 0.673953 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.4144569049 eV energy without entropy= -673.4144569049 energy(sigma->0) = -673.41445690 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) :-0.3020992E+00 (-0.5045336E+02) number of electron 559.9999989 magnetization augmentation part 35.9966859 magnetization free energy = -0.673716558304E+03 energy without entropy= -0.673716558304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1068029E+01 (-0.1672153E+01) number of electron 559.9999989 magnetization augmentation part 35.2018701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 1.3204 free energy = -0.672648529699E+03 energy without entropy= -0.672648529699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.3843972E+00 (-0.2645251E+00) number of electron 559.9999989 magnetization augmentation part 34.7859883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.1890 1.7801 free energy = -0.672264132471E+03 energy without entropy= -0.672264132471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.6412742E-01 (-0.4531090E-01) number of electron 559.9999989 magnetization augmentation part 35.0872017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 2.5362 1.0268 1.0268 free energy = -0.672200005056E+03 energy without entropy= -0.672200005056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5015282E-02 (-0.5439863E-02) number of electron 559.9999989 magnetization augmentation part 35.0933430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 2.1950 1.0518 1.0518 1.3263 free energy = -0.672194989775E+03 energy without entropy= -0.672194989775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1844313E-02 (-0.1971683E-02) number of electron 559.9999989 magnetization augmentation part 35.0799624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.3605 1.3883 1.3883 0.8978 0.8978 free energy = -0.672193145462E+03 energy without entropy= -0.672193145462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.3635130E-03 (-0.2413314E-03) number of electron 559.9999989 magnetization augmentation part 35.0780961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.1243 1.7955 1.2466 0.9431 1.0147 1.0147 free energy = -0.672192781949E+03 energy without entropy= -0.672192781949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6107 total energy-change (2. order) : 0.1528125E-03 (-0.4378253E-04) number of electron 559.9999989 magnetization augmentation part 35.0826229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 2.3212 1.9084 1.9084 1.0054 1.0054 0.9012 0.9860 free energy = -0.672192629136E+03 energy without entropy= -0.672192629136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.7254433E-04 (-0.1663702E-04) number of electron 559.9999989 magnetization augmentation part 35.0839833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.8543 1.9521 1.9521 1.0293 1.0293 1.1385 0.9041 0.9041 free energy = -0.672192556592E+03 energy without entropy= -0.672192556592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6014 total energy-change (2. order) : 0.1204136E-04 (-0.6471300E-05) number of electron 559.9999989 magnetization augmentation part 35.0846997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.7611 2.3561 1.6007 1.2800 1.0763 1.0763 0.8183 0.8183 0.8439 free energy = -0.672192544551E+03 energy without entropy= -0.672192544551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3658 total energy-change (2. order) :-0.5009570E-06 (-0.9037116E-06) number of electron 559.9999989 magnetization augmentation part 35.0846997 magnetization free energy = -0.672192545052E+03 energy without entropy= -0.672192545052E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3110 2 -35.3110 3 -34.9681 4 -34.9681 5 -35.1230 6 -35.1230 7 -35.1230 8 -35.1230 9 -39.1723 10 -39.0299 11 -39.1785 12 -39.1785 13 -39.1235 14 -39.1235 15 -39.1235 16 -39.1235 17 -95.1850 18 -95.1850 19 -95.1850 20 -95.1850 21 -94.8744 22 -94.8744 23 -94.8744 24 -94.8744 25 -93.8808 26 -93.8808 27 -93.4824 28 -93.4824 29 -93.3935 30 -93.3935 31 -93.3935 32 -93.3935 33 -74.6948 34 -74.6948 35 -74.6948 36 -74.6948 37 -74.9959 38 -74.9959 39 -74.9959 40 -74.9959 41 -74.5859 42 -74.5859 43 -74.5859 44 -74.5859 45 -74.3506 46 -74.3506 47 -74.3506 48 -74.3506 49 -74.1457 50 -74.1457 51 -74.1457 52 -74.1457 53 -74.4572 54 -74.4572 55 -74.4572 56 -74.4572 57 -74.6561 58 -74.6561 59 -74.6561 60 -74.6561 61 -74.1327 62 -74.1327 63 -74.1327 64 -74.1327 65 -76.2688 66 -76.2688 67 -75.8918 68 -75.8918 69 -75.2552 70 -75.2552 71 -75.2552 72 -75.2552 73 -74.8676 74 -74.8676 75 -74.8676 76 -74.8676 77 -75.2692 78 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----------------------------------------------------------------------------------- 13.35963 -0.00000 4.03814 -0.016513 0.000000 0.013438 5.65134 -0.00000 5.55747 0.016513 0.000000 -0.013438 3.07962 -0.00000 8.97336 -0.078430 0.000000 -0.028877 15.93135 -0.00000 0.62225 0.078430 0.000000 0.028877 22.98129 5.00753 8.15376 -0.009487 0.003779 -0.012460 15.82692 5.00753 1.49636 0.009487 0.003779 0.012460 5.92830 3.16750 1.46911 0.009487 -0.003779 0.012460 13.08267 3.16750 8.12651 -0.009487 -0.003779 -0.012460 9.50548 -0.00000 4.79781 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.55617 4.08751 4.78418 0.000000 0.000000 -0.000000 14.45479 4.08751 4.81143 0.000000 0.000000 -0.000000 19.60458 4.06542 2.42038 -0.029989 -0.057133 -0.054063 19.20363 4.06542 7.22974 0.029989 -0.057133 0.054063 9.30501 4.10961 7.20249 0.029989 0.057133 0.054063 9.70596 4.10961 2.39313 -0.029989 0.057133 -0.054063 21.30889 5.38200 4.97551 0.243578 2.727400 1.339011 17.49932 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0.150811 20.88482 4.38384 4.00141 0.011169 -0.204710 -0.090495 17.92339 4.38384 5.64871 -0.011169 -0.204710 0.090495 8.02477 3.79118 5.62146 -0.011169 0.204710 0.090495 10.98620 3.79118 3.97416 0.011169 0.204710 -0.090495 20.75817 5.10330 6.36632 0.567583 0.100606 -1.464861 18.05004 5.10330 3.28379 -0.567583 0.100606 1.464861 8.15142 3.07172 3.25654 -0.567583 -0.100606 1.464861 10.85955 3.07172 6.33908 0.567583 -0.100606 -1.464861 20.87053 6.81596 4.55122 0.842619 -2.365632 0.563002 17.93768 6.81596 5.09889 -0.842619 -2.365632 -0.563002 8.03906 1.35906 5.07165 -0.842619 2.365632 -0.563002 10.97191 1.35906 4.52397 0.842619 2.365632 0.563002 20.44715 1.36993 9.24041 0.887770 2.142459 0.596318 18.36106 1.36993 0.40970 -0.887770 2.142459 -0.596318 8.46244 6.80509 0.38245 -0.887770 -2.142459 -0.596318 10.54852 6.80509 9.21316 0.887770 -2.142459 0.596318 21.18327 3.01558 1.58461 0.483151 -0.017148 -1.201931 17.62494 3.01558 8.06551 -0.483151 -0.017148 1.201931 7.72631 5.15945 8.03826 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5.86231 8.17782 -2.455423 -2.851572 1.681344 8.74807 2.31271 8.15057 -2.455423 2.851572 1.681344 10.26290 2.31271 1.44504 2.455423 2.851572 -1.681344 19.68276 2.17050 6.27355 1.266334 3.436686 -1.497254 19.12545 2.17050 3.37656 -1.266334 3.436686 1.497254 9.22683 6.00452 3.34931 -1.266334 -3.436686 1.497254 9.78414 6.00452 6.24630 1.266334 -3.436686 -1.497254 3.61508 3.04113 3.26740 0.743265 0.028608 0.449112 15.39588 3.04113 6.32822 -0.743265 0.028608 -0.449112 25.29450 5.13389 6.35547 -0.743265 -0.028608 -0.449112 13.51371 5.13389 3.29464 0.743265 -0.028608 0.449112 12.11978 -0.00000 8.06521 0.389098 0.000000 -0.757015 6.89118 -0.00000 1.53041 -0.389098 0.000000 0.757015 1.59489 -0.00000 2.24879 -0.969335 0.000000 0.250077 17.41607 -0.00000 7.34683 0.969335 0.000000 -0.250077 0.10323 -0.00000 2.88740 -0.667686 0.000000 1.953865 18.90773 -0.00000 6.70821 0.667686 0.000000 -1.953865 10.73962 -0.00000 7.22502 -0.780188 0.000000 0.258264 8.27135 -0.00000 2.37059 0.780188 0.000000 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-0.654485 0.004138 18.25950 1.76419 3.38735 -0.987507 -0.654485 -0.004138 8.36088 6.41083 3.36010 -0.987507 0.654485 -0.004138 10.65009 6.41083 6.23551 0.987507 0.654485 0.004138 19.09899 1.59642 6.67841 -2.239324 -2.030280 1.869348 19.70922 1.59642 2.97170 2.239324 -2.030280 -1.869348 9.81060 6.57861 2.94445 2.239324 2.030280 -1.869348 9.20037 6.57861 6.65116 -2.239324 2.030280 1.869348 3.70350 2.06658 3.13020 -0.135479 -0.016360 -0.040798 15.30746 2.06658 6.46541 0.135479 -0.016360 0.040798 25.20608 6.10844 6.49266 0.135479 0.016360 0.040798 13.60213 6.10844 3.15745 -0.135479 0.016360 -0.040798 22.60563 3.33000 2.86599 -0.580190 -0.068634 -0.393825 16.20258 3.33000 6.78412 0.580190 -0.068634 0.393825 6.30396 4.84502 6.75687 0.580190 0.068634 0.393825 12.70701 4.84502 2.83874 -0.580190 0.068634 -0.393825 13.06316 -0.00000 7.71112 -0.478134 0.000000 0.321355 5.94780 -0.00000 1.88450 0.478134 0.000000 -0.321355 12.13384 -0.00000 9.04094 0.167254 0.000000 0.260859 6.87713 -0.00000 0.55467 -0.167254 0.000000 -0.260859 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.1925450515 eV energy without entropy= -672.1925450515 energy(sigma->0) = -672.19254505 d Force =-0.1736738E+01[-0.681E+01, 0.334E+01] d Energy =-0.1221912E+01-0.515E+00 d Force = 0.1536397E+03[ 0.126E+03, 0.181E+03] d Ewald =-0.3073207E+02 0.184E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.221912 1 .order 1.314290 -3.970471 6.599050 (g-gl).g = 0.397E+01 g.g = 0.397E+01 gl.gl = 0.000E+00 g(Force) = 0.331E+01 g(Stress)= 0.661E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.38811 (harmonic = 0.37565) maximal distance =0.02543763 next E = -674.190340 (d E = -0.77588) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2682838E+01 (-0.1901491E+02) number of electron 559.9999967 magnetization augmentation part 34.6752110 magnetization free energy = -0.674875382402E+03 energy without entropy= -0.674875382402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5396404E+00 (-0.7028972E+00) number of electron 559.9999966 magnetization augmentation part 35.1747421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.3635 free energy = -0.674335742025E+03 energy without entropy= -0.674335742025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1247066E+00 (-0.7519965E-01) number of electron 559.9999966 magnetization augmentation part 35.3368108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0468 1.8641 free energy = -0.674211035444E+03 energy without entropy= -0.674211035444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1999433E-01 (-0.1331772E-01) number of electron 559.9999966 magnetization augmentation part 35.1840313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 2.1472 1.0489 1.0489 free energy = -0.674191041113E+03 energy without entropy= -0.674191041113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.3116951E-03 (-0.1156902E-02) number of electron 559.9999966 magnetization augmentation part 35.1836539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.0062 1.4507 1.0424 1.0424 free energy = -0.674190729418E+03 energy without entropy= -0.674190729418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6045 total energy-change (2. order) : 0.1025495E-03 (-0.2423040E-03) number of electron 559.9999966 magnetization augmentation part 35.1761518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 1.8804 1.8804 0.9361 0.9361 1.1541 free energy = -0.674190626869E+03 energy without entropy= -0.674190626869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6045 total energy-change (2. order) : 0.6782074E-04 (-0.2940566E-04) number of electron 559.9999966 magnetization augmentation part 35.1737324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 2.1361 2.1361 1.2109 1.2109 0.9867 0.9867 free energy = -0.674190559048E+03 energy without entropy= -0.674190559048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3234189E-04 (-0.1996942E-04) number of electron 559.9999966 magnetization augmentation part 35.1713108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 2.5063 1.8302 1.8302 1.0599 0.9701 1.0172 1.0172 free energy = -0.674190526706E+03 energy without entropy= -0.674190526706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6107 total energy-change (2. order) : 0.3282548E-06 (-0.7979908E-05) number of electron 559.9999966 magnetization augmentation part 35.1713108 magnetization free energy = -0.674190526378E+03 energy without entropy= -0.674190526378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2777 2 -35.2777 3 -34.9324 4 -34.9324 5 -34.9579 6 -34.9579 7 -34.9579 8 -34.9579 9 -39.2763 10 -39.1615 11 -38.9280 12 -38.9280 13 -38.8552 14 -38.8552 15 -38.8552 16 -38.8552 17 -94.9523 18 -94.9523 19 -94.9523 20 -94.9523 21 -94.6787 22 -94.6787 23 -94.6787 24 -94.6787 25 -93.8884 26 -93.8884 27 -93.5817 28 -93.5817 29 -93.2764 30 -93.2764 31 -93.2764 32 -93.2764 33 -74.3001 34 -74.3001 35 -74.3001 36 -74.3001 37 -74.5143 38 -74.5143 39 -74.5143 40 -74.5143 41 -74.4422 42 -74.4422 43 -74.4422 44 -74.4422 45 -74.4313 46 -74.4313 47 -74.4313 48 -74.4313 49 -74.2428 50 -74.2428 51 -74.2428 52 -74.2428 53 -74.3379 54 -74.3379 55 -74.3379 56 -74.3379 57 -74.5063 58 -74.5063 59 -74.5063 60 -74.5063 61 -73.9982 62 -73.9982 63 -73.9982 64 -73.9982 65 -76.3663 66 -76.3663 67 -76.1074 68 -76.1074 69 -75.1599 70 -75.1599 71 -75.1599 72 -75.1599 73 -74.6769 74 -74.6769 75 -74.6769 76 -74.6769 77 -75.0930 78 -75.0930 79 -75.0930 80 -75.0930 81 -75.0668 82 -75.0668 83 -75.0668 84 -75.0668 85 -75.2283 86 -75.2283 87 -39.4792 88 -39.4792 89 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----------------------------------------------------------------------------------- 13.30190 -0.00000 3.99416 -0.001930 0.000000 -0.007879 5.62083 -0.00000 5.51664 0.001930 0.000000 0.007879 3.05139 -0.00000 8.91885 0.000241 0.000000 -0.016902 15.87135 -0.00000 0.59194 -0.000241 0.000000 0.016902 22.88145 4.97670 8.07006 -0.025283 -0.010467 -0.000492 15.76324 4.97670 1.46188 0.025283 -0.010467 0.000492 5.90227 3.14703 1.45131 0.025283 0.010467 0.000492 13.02047 3.14703 8.05949 -0.025283 0.010467 -0.000492 9.46137 -0.00000 4.75540 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.53088 4.06187 4.75011 0.000000 0.000000 0.000000 14.39186 4.06187 4.76068 0.000000 0.000000 0.000000 19.52623 4.03845 2.37572 -0.016541 0.002709 -0.048989 19.11846 4.03845 7.15622 0.016541 0.002709 0.048989 9.25749 4.08528 7.14565 0.016541 -0.002709 0.048989 9.66525 4.08528 2.36515 -0.016541 -0.002709 -0.048989 21.22250 5.36847 4.92245 0.001572 0.809607 0.315045 17.42219 5.36847 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-0.441315 0.000000 0.318241 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1905263778 eV energy without entropy= -674.1905263778 energy(sigma->0) = -674.19052638 d Force = 0.2192967E+01[ 0.273E+00, 0.411E+01] d Energy = 0.1997981E+01 0.195E+00 d Force =-0.8607011E+02[-0.962E+02,-0.760E+02] d Ewald = 0.2579681E+02-0.112E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.2456773E+01 (-0.1640183E+02) number of electron 560.0000011 magnetization augmentation part 35.8215456 magnetization free energy = -0.676647299646E+03 energy without entropy= -0.676647299646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1650072E+01 (-0.6817329E+00) number of electron 560.0000011 magnetization augmentation part 34.9370527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 free energy = -0.674997228104E+03 energy without entropy= -0.674997228104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2236973E+00 (-0.9878503E-01) number of electron 560.0000011 magnetization augmentation part 34.7503346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 1.2990 1.5507 free energy = -0.674773530807E+03 energy without entropy= -0.674773530807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) : 0.2116829E-01 (-0.1676129E-01) number of electron 560.0000011 magnetization augmentation part 34.9796070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 2.4303 0.9777 1.1531 free energy = -0.674752362520E+03 energy without entropy= -0.674752362520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6479 total energy-change (2. order) : 0.8509884E-03 (-0.2453117E-02) number of electron 560.0000011 magnetization augmentation part 34.9889591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 1.7224 1.7224 1.0225 1.0225 free energy = -0.674751511531E+03 energy without entropy= -0.674751511531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.5995748E-03 (-0.5025683E-03) number of electron 560.0000011 magnetization augmentation part 34.9812947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 1.9766 1.9766 1.2449 0.9435 0.9435 free energy = -0.674750911957E+03 energy without entropy= -0.674750911957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.2917572E-05 (-0.9687545E-04) number of electron 560.0000011 magnetization augmentation part 34.9812899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 2.0130 2.0130 1.3848 0.8912 1.0395 1.0395 free energy = -0.674750909039E+03 energy without entropy= -0.674750909039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6603 total energy-change (2. order) : 0.4229982E-04 (-0.1703017E-04) number of electron 560.0000011 magnetization augmentation part 34.9850362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 2.4401 1.7552 1.7552 1.0802 1.0802 0.8888 0.8888 free energy = -0.674750866739E+03 energy without entropy= -0.674750866739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1683385E-04 (-0.5333701E-05) number of electron 560.0000011 magnetization augmentation part 34.9866892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.3026 2.0573 1.6944 1.2062 0.9487 0.9487 1.0582 1.0582 free energy = -0.674750849905E+03 energy without entropy= -0.674750849905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3937 total energy-change (2. order) : 0.6354072E-05 (-0.1029770E-05) number of electron 560.0000011 magnetization augmentation part 34.9866892 magnetization free energy = -0.674750843551E+03 energy without entropy= -0.674750843551E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4910 2 -35.4910 3 -35.1243 4 -35.1243 5 -35.1265 6 -35.1265 7 -35.1265 8 -35.1265 9 -39.7991 10 -39.6051 11 -39.2531 12 -39.2531 13 -39.0236 14 -39.0236 15 -39.0236 16 -39.0236 17 -95.1556 18 -95.1556 19 -95.1556 20 -95.1556 21 -94.8429 22 -94.8429 23 -94.8429 24 -94.8429 25 -93.8888 26 -93.8888 27 -93.6568 28 -93.6568 29 -93.3317 30 -93.3317 31 -93.3317 32 -93.3317 33 -74.2632 34 -74.2632 35 -74.2632 36 -74.2632 37 -74.4421 38 -74.4421 39 -74.4421 40 -74.4421 41 -74.6143 42 -74.6143 43 -74.6143 44 -74.6143 45 -74.8600 46 -74.8600 47 -74.8600 48 -74.8600 49 -74.5620 50 -74.5620 51 -74.5620 52 -74.5620 53 -74.4214 54 -74.4214 55 -74.4214 56 -74.4214 57 -74.6568 58 -74.6568 59 -74.6568 60 -74.6568 61 -74.1570 62 -74.1570 63 -74.1570 64 -74.1570 65 -76.6402 66 -76.6402 67 -76.2717 68 -76.2717 69 -75.2424 70 -75.2424 71 -75.2424 72 -75.2424 73 -74.9545 74 -74.9545 75 -74.9545 76 -74.9545 77 -75.2227 78 -75.2227 79 -75.2227 80 -75.2227 81 -75.2358 82 -75.2358 83 -75.2358 84 -75.2358 85 -75.4684 86 -75.4684 87 -40.0232 88 -40.0232 89 -40.7136 90 -40.7136 91 -39.0459 92 -39.0459 93 -40.4491 94 -40.4491 95 -38.4218 96 -38.4218 97 -38.4218 98 -38.4218 99 -38.8034 100 -38.8034 101 -38.8034 102 -38.8034 103 -38.4289 104 -38.4289 105 -38.4289 106 -38.4289 107 -38.9180 108 -38.9180 109 -38.9180 110 -38.9180 111 -39.0003 112 -39.0003 113 -39.0003 114 -39.0003 115 -39.2676 116 -39.2676 117 -39.2676 118 -39.2676 119 -38.7336 120 -38.7336 121 -38.7336 122 -38.7336 123 -38.5824 124 -38.5824 125 -38.5824 126 -38.5824 127 -38.9224 128 -38.9224 129 -39.0235 130 -39.0235 E-fermi : -0.2626 XC(G=0): -8.4550 alpha+bet : -7.5585 Fermi energy: -0.2626317521 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 102 -9.0937 2.00000 103 -9.0892 2.00000 104 -8.9751 2.00000 105 -8.9649 2.00000 106 -8.8732 2.00000 107 -8.0854 2.00000 108 -8.0052 2.00000 109 -7.9912 2.00000 110 -7.9811 2.00000 111 -7.8789 2.00000 112 -7.8239 2.00000 113 -7.8002 2.00000 114 -7.7984 2.00000 115 -7.7947 2.00000 116 -7.7525 2.00000 117 -7.7136 2.00000 118 -7.6957 2.00000 119 -7.6618 2.00000 120 -7.6300 2.00000 121 -7.6252 2.00000 122 -7.6182 2.00000 123 -7.5066 2.00000 124 -7.4900 2.00000 125 -7.2800 2.00000 126 -7.1084 2.00000 127 -7.0588 2.00000 128 -7.0578 2.00000 129 -6.9508 2.00000 130 -6.8963 2.00000 131 -6.8047 2.00000 132 -6.7801 2.00000 133 -6.7245 2.00000 134 -6.7102 2.00000 135 -6.7077 2.00000 136 -6.5745 2.00000 137 -6.4994 2.00000 138 -6.4615 2.00000 139 -6.4428 2.00000 140 -6.3494 2.00000 141 -6.3054 2.00000 142 -6.2750 2.00000 143 -6.2152 2.00000 144 -6.2131 2.00000 145 -6.1034 2.00000 146 -6.0794 2.00000 147 -6.0114 2.00000 148 -5.9832 2.00000 149 -5.9340 2.00000 150 -5.8385 2.00000 151 -5.8351 2.00000 152 -5.7735 2.00000 153 -5.4138 2.00000 154 -5.3955 2.00000 155 -5.0880 2.00000 156 -5.0316 2.00000 157 -5.0130 2.00000 158 -4.8231 2.00000 159 -4.8115 2.00000 160 -4.7540 2.00000 161 -4.7055 2.00000 162 -4.6349 2.00000 163 -4.5891 2.00000 164 -4.5566 2.00000 165 -4.4316 2.00000 166 -4.4181 2.00000 167 -4.4112 2.00000 168 -4.2870 2.00000 169 -4.2670 2.00000 170 -4.1106 2.00000 171 -3.8394 2.00000 172 -3.8188 2.00000 173 -3.7033 2.00000 174 -3.6972 2.00000 175 -3.6823 2.00000 176 -3.6038 2.00000 177 -3.4901 2.00000 178 -3.4328 2.00000 179 -3.4172 2.00000 180 -3.4154 2.00000 181 -3.3529 2.00000 182 -3.3383 2.00000 183 -3.3268 2.00000 184 -3.3098 2.00000 185 -3.2779 2.00000 186 -3.2173 2.00000 187 -3.2114 2.00000 188 -3.2082 2.00000 189 -3.1605 2.00000 190 -3.1334 2.00000 191 -3.0757 2.00000 192 -3.0650 2.00000 193 -3.0434 2.00000 194 -3.0427 2.00000 195 -2.9836 2.00000 196 -2.9659 2.00000 197 -2.9276 2.00000 198 -2.9217 2.00000 199 -2.8269 2.00000 200 -2.8181 2.00000 201 -2.8112 2.00000 202 -2.8028 2.00000 203 -2.7966 2.00000 204 -2.7330 2.00000 205 -2.7119 2.00000 206 -2.6604 2.00000 207 -2.6346 2.00000 208 -2.6284 2.00000 209 -2.5907 2.00000 210 -2.5739 2.00000 211 -2.5019 2.00000 212 -2.4979 2.00000 213 -2.4679 2.00000 214 -2.4350 2.00000 215 -2.4304 2.00000 216 -2.4216 2.00000 217 -2.3657 2.00000 218 -2.3593 2.00000 219 -2.3562 2.00000 220 -2.3517 2.00000 221 -2.3300 2.00000 222 -2.3207 2.00000 223 -2.2902 2.00000 224 -2.2754 2.00000 225 -1.9831 2.00000 226 -1.9792 2.00000 227 -1.9689 2.00000 228 -1.9458 2.00000 229 -1.7850 2.00000 230 -1.7644 2.00000 231 -1.7111 2.00000 232 -1.6998 2.00000 233 -1.6805 2.00000 234 -1.6542 2.00000 235 -1.6332 2.00000 236 -1.6241 2.00000 237 -1.6122 2.00000 238 -1.5948 2.00000 239 -1.5545 2.00000 240 -1.5336 2.00000 241 -1.5011 2.00000 242 -1.4495 2.00000 243 -1.3968 2.00000 244 -1.3893 2.00000 245 -1.3814 2.00000 246 -1.3321 2.00000 247 -1.2708 2.00000 248 -1.2661 2.00000 249 -1.2128 2.00000 250 -1.2067 2.00000 251 -1.2008 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0.00000 303 7.3098 0.00000 304 7.3430 0.00000 305 7.4011 0.00000 306 7.4685 0.00000 307 7.4789 0.00000 308 7.4811 0.00000 309 7.4975 0.00000 310 7.5754 0.00000 311 7.6255 0.00000 312 7.6312 0.00000 313 7.6721 0.00000 314 7.6823 0.00000 315 7.7347 0.00000 316 7.7532 0.00000 317 7.8281 0.00000 318 7.8355 0.00000 319 7.8776 0.00000 320 7.8833 0.00000 321 7.8840 0.00000 322 7.9029 0.00000 323 7.9363 0.00000 324 7.9835 0.00000 325 7.9910 0.00000 326 8.0406 0.00000 327 8.0584 0.00000 328 8.0619 0.00000 329 8.0982 0.00000 330 8.1132 0.00000 331 8.1435 0.00000 332 8.2242 0.00000 333 8.2559 0.00000 334 8.2596 0.00000 335 8.3036 0.00000 336 8.3159 0.00000 337 8.4286 0.00000 338 8.4460 0.00000 339 8.4512 0.00000 340 8.5049 0.00000 341 8.5316 0.00000 342 8.5614 0.00000 343 8.5681 0.00000 344 8.6131 0.00000 345 8.6907 0.00000 346 8.6973 0.00000 347 8.7006 0.00000 348 8.7229 0.00000 349 8.7790 0.00000 350 8.8066 0.00000 351 8.8075 0.00000 352 8.8185 0.00000 353 8.8399 0.00000 354 8.9084 0.00000 355 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-11.3870 2.00000 82 -11.3868 2.00000 83 -11.3770 2.00000 84 -11.3763 2.00000 85 -11.3668 2.00000 86 -11.3660 2.00000 87 -11.3485 2.00000 88 -11.3484 2.00000 89 -11.3352 2.00000 90 -11.3350 2.00000 91 -11.3329 2.00000 92 -11.3327 2.00000 93 -11.3152 2.00000 94 -11.3151 2.00000 95 -9.7276 2.00000 96 -9.5769 2.00000 97 -9.5119 2.00000 98 -9.4959 2.00000 99 -9.4698 2.00000 100 -9.3603 2.00000 101 -9.1899 2.00000 102 -9.0938 2.00000 103 -9.0693 2.00000 104 -9.0418 2.00000 105 -8.9733 2.00000 106 -8.8639 2.00000 107 -8.0820 2.00000 108 -8.0082 2.00000 109 -7.9867 2.00000 110 -7.9865 2.00000 111 -7.8518 2.00000 112 -7.8446 2.00000 113 -7.8321 2.00000 114 -7.7778 2.00000 115 -7.7765 2.00000 116 -7.7382 2.00000 117 -7.7265 2.00000 118 -7.7010 2.00000 119 -7.6632 2.00000 120 -7.6388 2.00000 121 -7.6275 2.00000 122 -7.6145 2.00000 123 -7.4958 2.00000 124 -7.4887 2.00000 125 -7.2521 2.00000 126 -7.1503 2.00000 127 -7.0878 2.00000 128 -7.0782 2.00000 129 -6.9354 2.00000 130 -6.8695 2.00000 131 -6.8015 2.00000 132 -6.7775 2.00000 133 -6.7227 2.00000 134 -6.7065 2.00000 135 -6.6650 2.00000 136 -6.5753 2.00000 137 -6.5461 2.00000 138 -6.4636 2.00000 139 -6.4428 2.00000 140 -6.3302 2.00000 141 -6.3298 2.00000 142 -6.2750 2.00000 143 -6.2161 2.00000 144 -6.2105 2.00000 145 -6.0953 2.00000 146 -6.0661 2.00000 147 -6.0308 2.00000 148 -5.9694 2.00000 149 -5.9358 2.00000 150 -5.8398 2.00000 151 -5.8244 2.00000 152 -5.7839 2.00000 153 -5.4076 2.00000 154 -5.4074 2.00000 155 -5.0561 2.00000 156 -5.0520 2.00000 157 -4.9836 2.00000 158 -4.8787 2.00000 159 -4.8137 2.00000 160 -4.7251 2.00000 161 -4.7135 2.00000 162 -4.6309 2.00000 163 -4.5912 2.00000 164 -4.5325 2.00000 165 -4.4648 2.00000 166 -4.4306 2.00000 167 -4.3788 2.00000 168 -4.3037 2.00000 169 -4.2747 2.00000 170 -4.1160 2.00000 171 -3.8170 2.00000 172 -3.7709 2.00000 173 -3.7276 2.00000 174 -3.7228 2.00000 175 -3.6934 2.00000 176 -3.6021 2.00000 177 -3.4752 2.00000 178 -3.4719 2.00000 179 -3.4488 2.00000 180 -3.4232 2.00000 181 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----------------------------------------------------------------------------------------------- -.981E-10 -.149E-09 0.710E-10 -.163E-12 -.347E-12 -.284E-12 0.977E-14 -.173E-13 0.124E-13 0.733E-12 -.129E-11 -.602E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37366 0.00000 4.05813 0.075719 0.000000 -0.024500 5.65885 0.00000 5.58087 -0.075719 0.000000 0.024500 3.08526 0.00000 9.00818 0.018557 0.000000 -0.037968 15.94725 0.00000 0.63082 -0.018557 0.000000 0.037968 23.00538 5.02913 8.19291 -0.049388 -0.038499 0.025687 15.84333 5.02913 1.50769 0.049388 -0.038499 -0.025687 5.93524 3.18160 1.47689 0.049388 0.038499 -0.025687 13.09728 3.18160 8.16211 -0.049388 0.038499 0.025687 9.51626 0.00000 4.81950 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.56221 4.10537 4.80410 -0.000000 0.000000 0.000000 14.47031 4.10537 4.83490 -0.000000 0.000000 0.000000 19.62351 4.08285 2.43483 -0.018700 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-0.152188 0.089405 -0.074359 13.06747 0.00000 7.76178 0.093964 0.000000 -0.070376 5.96505 0.00000 1.87722 -0.093964 0.000000 0.070376 12.16179 0.00000 9.07225 0.015522 0.000000 -0.131220 6.87073 0.00000 0.56675 -0.015522 0.000000 0.131220 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7508435513 eV energy without entropy= -674.7508435513 energy(sigma->0) = -674.75084355 d Force = 0.4227696E+00[-0.397E+00, 0.124E+01] d Energy = 0.5603172E+00-0.138E+00 d Force =-0.1858497E+02[-0.196E+02,-0.176E+02] d Ewald =-0.1988589E+03 0.180E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.560317 1 .order -0.567762 -1.642215 0.506692 (g-gl).g = 0.193E+01 g.g = 0.189E+01 gl.gl = 0.397E+01 g(Force) = 0.162E+01 g(Stress)= 0.266E+00 ortho =-0.379E-01 gamma = 0.48545 trial = 0.87762 opt step = 0.66736 (harmonic = 0.67069) maximal distance =0.04193831 next E = -674.811642 (d E = -0.62112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) :-0.1715012E+00 (-0.9411395E+00) number of electron 560.0000006 magnetization augmentation part 34.8396804 magnetization free energy = -0.674922351109E+03 energy without entropy= -0.674922351109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.9731429E-01 (-0.4152950E-01) number of electron 560.0000006 magnetization augmentation part 35.0477084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 1.3054 free energy = -0.674825036822E+03 energy without entropy= -0.674825036822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1216202E-01 (-0.5304423E-02) number of electron 560.0000006 magnetization augmentation part 35.0872814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.1226 1.5800 free energy = -0.674812874806E+03 energy without entropy= -0.674812874806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.1087896E-02 (-0.8581062E-03) number of electron 560.0000006 magnetization augmentation part 35.0371764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 2.1621 1.0702 1.0702 free energy = -0.674811786910E+03 energy without entropy= -0.674811786910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6479 total energy-change (2. order) :-0.8218807E-04 (-0.9985669E-04) number of electron 560.0000006 magnetization augmentation part 35.0349336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 1.6777 1.6777 1.0163 1.0163 free energy = -0.674811869098E+03 energy without entropy= -0.674811869098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.3044545E-04 (-0.1735568E-04) number of electron 560.0000006 magnetization augmentation part 35.0331188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 1.9170 1.9170 1.2751 0.9864 0.9864 free energy = -0.674811899544E+03 energy without entropy= -0.674811899544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.3048783E-04 (-0.3654195E-05) number of electron 560.0000006 magnetization augmentation part 35.0327831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.0546 2.0546 1.4379 1.0279 1.0279 0.9234 free energy = -0.674811930031E+03 energy without entropy= -0.674811930031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3782 total energy-change (2. order) :-0.7590774E-05 (-0.6681239E-06) number of electron 560.0000006 magnetization augmentation part 35.0327831 magnetization free energy = -0.674811937622E+03 energy without entropy= -0.674811937622E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4409 2 -35.4409 3 -35.0768 4 -35.0768 5 -35.0847 6 -35.0847 7 -35.0847 8 -35.0847 9 -39.6789 10 -39.4988 11 -39.1745 12 -39.1745 13 -38.9835 14 -38.9835 15 -38.9835 16 -38.9835 17 -95.1088 18 -95.1088 19 -95.1088 20 -95.1088 21 -94.8027 22 -94.8027 23 -94.8027 24 -94.8027 25 -93.8873 26 -93.8873 27 -93.6383 28 -93.6383 29 -93.3173 30 -93.3173 31 -93.3173 32 -93.3173 33 -74.2702 34 -74.2702 35 -74.2702 36 -74.2702 37 -74.4593 38 -74.4593 39 -74.4593 40 -74.4593 41 -74.5748 42 -74.5748 43 -74.5748 44 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0.003445 22.59610 3.33229 2.86369 -0.124811 -0.140573 -0.069323 16.20372 3.33229 6.79650 0.124811 -0.140573 0.069323 6.30692 4.85760 6.77055 0.124811 0.140573 0.069323 12.69930 4.85760 2.83774 -0.124811 0.140573 -0.069323 13.05275 0.00000 7.72974 -0.000543 -0.000000 0.071849 5.95347 0.00000 1.87855 0.000543 -0.000000 -0.071849 12.13602 0.00000 9.05265 0.120780 -0.000000 -0.171051 6.87019 0.00000 0.55563 -0.120780 -0.000000 0.171051 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8119376222 eV energy without entropy= -674.8119376222 energy(sigma->0) = -674.81193762 d Force = 0.4877886E-01[ 0.309E-02, 0.945E-01] d Energy = 0.6109407E-01-0.123E-01 d Force = 0.4607226E+01[ 0.456E+01, 0.466E+01] d Ewald = 0.4750996E+02-0.429E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1311647E+01 (-0.1763883E+02) number of electron 560.0000007 magnetization augmentation part 35.6021375 magnetization free energy = -0.676123577304E+03 energy without entropy= -0.676123577304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.7776481E+00 (-0.6044628E+00) number of electron 560.0000006 magnetization augmentation part 35.0110457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 1.0438 free energy = -0.675345929250E+03 energy without entropy= -0.675345929250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1557008E+00 (-0.4489441E-01) number of electron 560.0000006 magnetization augmentation part 34.9464649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 1.2531 1.3568 free energy = -0.675190228460E+03 energy without entropy= -0.675190228460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1635468E-01 (-0.1129329E-01) number of electron 560.0000006 magnetization augmentation part 35.0783377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 1.8067 1.0042 1.0042 free energy = -0.675173873782E+03 energy without entropy= -0.675173873782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.3232834E-03 (-0.1079238E-02) number of electron 560.0000006 magnetization augmentation part 35.0721380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.4376 1.0447 1.0447 1.1247 free energy = -0.675173550499E+03 energy without entropy= -0.675173550499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7006 total energy-change (2. order) : 0.1161022E-04 (-0.2102854E-03) number of electron 560.0000006 magnetization augmentation part 35.0854323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.3984 1.4947 0.9039 1.1297 1.1297 free energy = -0.675173538889E+03 energy without entropy= -0.675173538889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1335024E-03 (-0.3720073E-04) number of electron 560.0000006 magnetization augmentation part 35.0866920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 2.1257 2.1257 1.3052 0.9909 0.9909 0.9412 free energy = -0.675173405386E+03 energy without entropy= -0.675173405386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.2204008E-04 (-0.1178743E-04) number of electron 560.0000006 magnetization augmentation part 35.0840861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.1259 2.1259 1.4183 1.4183 0.9248 1.0076 1.0076 free energy = -0.675173383346E+03 energy without entropy= -0.675173383346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) : 0.9927709E-05 (-0.2170873E-05) number of electron 560.0000006 magnetization augmentation part 35.0840861 magnetization free energy = -0.675173373419E+03 energy without entropy= -0.675173373419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5065 2 -35.5065 3 -35.1772 4 -35.1772 5 -35.2259 6 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0.039684 18.30373 1.77196 3.44476 0.645201 0.251452 -0.039684 8.37313 6.48106 3.40036 0.645201 -0.251452 -0.039684 10.71568 6.48106 6.28884 -0.645201 -0.251452 0.039684 19.14354 1.63000 6.79300 0.285317 0.471475 0.102555 19.80648 1.63000 2.98501 -0.285317 0.471475 -0.102555 9.87588 6.62303 2.94061 -0.285317 -0.471475 -0.102555 9.21294 6.62303 6.74860 0.285317 -0.471475 0.102555 3.70750 2.09807 3.15500 0.080846 -0.053385 0.070048 15.38131 2.09807 6.53420 -0.080846 -0.053385 -0.070048 25.31191 6.15495 6.57860 -0.080846 0.053385 -0.070048 13.63811 6.15495 3.19940 0.080846 0.053385 0.070048 22.67715 3.33918 2.91754 0.183690 -0.065980 0.095954 16.27286 3.33918 6.86047 -0.183690 -0.065980 -0.095954 6.34226 4.91384 6.81607 -0.183690 0.065980 -0.095954 12.74655 4.91384 2.87314 0.183690 0.065980 0.095954 13.10122 -0.00000 7.81554 0.236030 0.000000 -0.374153 5.98760 -0.00000 1.87367 -0.236030 0.000000 0.374153 12.21826 -0.00000 9.09513 -0.209379 0.000000 0.242631 6.87056 -0.00000 0.59407 0.209379 0.000000 -0.242631 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1733734186 eV energy without entropy= -675.1733734186 energy(sigma->0) = -675.17337342 d Force = 0.3433975E+00[-0.349E+00, 0.104E+01] d Energy = 0.3614358E+00-0.180E-01 d Force =-0.2101774E+03[-0.214E+03,-0.206E+03] d Ewald =-0.3221664E+03 0.112E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.361436 1 .order -0.355495 -1.046381 0.335391 (g-gl).g = 0.156E+01 g.g = 0.155E+01 gl.gl = 0.189E+01 g(Force) = 0.153E+01 g(Stress)= 0.180E-01 ortho =-0.673E-02 gamma = 0.82533 trial = 0.67776 opt step = 0.51642 (harmonic = 0.51325) maximal distance =0.03623395 next E = -675.213213 (d E = -0.40127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.9439019E-01 (-0.1000070E+01) number of electron 559.9999995 magnetization augmentation part 34.9533778 magnetization free energy = -0.675267773533E+03 energy without entropy= -0.675267773533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4478151E-01 (-0.3852011E-01) number of electron 559.9999995 magnetization augmentation part 35.0975185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 0.8282 free energy = -0.675222992023E+03 energy without entropy= -0.675222992023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.7775727E-02 (-0.1863625E-02) number of electron 559.9999995 magnetization augmentation part 35.1050952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 1.1889 1.4811 free energy = -0.675215216296E+03 energy without entropy= -0.675215216296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1759784E-02 (-0.9034900E-03) number of electron 559.9999995 magnetization augmentation part 35.0708133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 1.8495 1.0864 0.7060 free energy = -0.675213456512E+03 energy without entropy= -0.675213456512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) :-0.5631099E-04 (-0.1060920E-03) number of electron 559.9999995 magnetization augmentation part 35.0732191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 2.1332 1.1147 0.8844 0.8844 free energy = -0.675213512822E+03 energy without entropy= -0.675213512822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6758 total energy-change (2. order) :-0.2712781E-04 (-0.1353902E-04) number of electron 559.9999995 magnetization augmentation part 35.0707840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.3439 1.5934 0.8513 1.1093 1.1093 free energy = -0.675213539950E+03 energy without entropy= -0.675213539950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) :-0.1912531E-04 (-0.5244939E-05) number of electron 559.9999995 magnetization augmentation part 35.0715658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.3292 1.7880 1.2540 0.9114 0.9700 0.9700 free energy = -0.675213559076E+03 energy without entropy= -0.675213559076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4681 total energy-change (2. order) :-0.3445595E-05 (-0.2416860E-05) number of electron 559.9999995 magnetization augmentation part 35.0715658 magnetization free energy = -0.675213562521E+03 energy without entropy= -0.675213562521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4888 2 -35.4888 3 -35.1533 4 -35.1533 5 -35.1921 6 -35.1921 7 -35.1921 8 -35.1921 9 -39.7019 10 -39.6418 11 -39.3466 12 -39.3466 13 -39.2059 14 -39.2059 15 -39.2059 16 -39.2059 17 -95.0879 18 -95.0880 19 -95.0879 20 -95.0880 21 -94.8122 22 -94.8122 23 -94.8122 24 -94.8122 25 -93.9180 26 -93.9180 27 -93.7464 28 -93.7464 29 -93.3851 30 -93.3851 31 -93.3851 32 -93.3851 33 -74.3725 34 -74.3725 35 -74.3725 36 -74.3725 37 -74.6112 38 -74.6112 39 -74.6112 40 -74.6112 41 -74.6131 42 -74.6131 43 -74.6131 44 -74.6131 45 -74.6286 46 -74.6286 47 -74.6286 48 -74.6286 49 -74.4517 50 -74.4517 51 -74.4517 52 -74.4517 53 -74.4973 54 -74.4973 55 -74.4973 56 -74.4973 57 -74.6019 58 -74.6019 59 -74.6019 60 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4.90046 2.86471 0.110385 0.084847 0.057067 13.08968 0.00000 7.79512 0.178212 0.000000 -0.266835 5.97947 0.00000 1.87482 -0.178212 0.000000 0.266835 12.19868 0.00000 9.08502 -0.130495 0.000000 0.144773 6.87047 0.00000 0.58492 0.130495 0.000000 -0.144773 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2135625212 eV energy without entropy= -675.2135625212 energy(sigma->0) = -675.21356252 d Force = 0.4315816E-01[ 0.359E-02, 0.827E-01] d Energy = 0.4018910E-01 0.297E-02 d Force = 0.5043117E+02[ 0.502E+02, 0.507E+02] d Ewald = 0.7704816E+02-0.266E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1866376E+00 (-0.2860325E+01) number of electron 559.9999995 magnetization augmentation part 35.3025621 magnetization free energy = -0.675400196670E+03 energy without entropy= -0.675400196670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4705739E-01 (-0.9644704E-01) number of electron 559.9999994 magnetization augmentation part 35.1368867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 1.0625 free energy = -0.675353139278E+03 energy without entropy= -0.675353139278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1940786E-01 (-0.5185006E-02) number of electron 559.9999994 magnetization augmentation part 35.1230269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 1.1250 1.6370 free energy = -0.675333731414E+03 energy without entropy= -0.675333731414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3034823E-02 (-0.1633275E-02) number of electron 559.9999994 magnetization augmentation part 35.1611649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 2.0972 0.9678 0.9678 free energy = -0.675330696591E+03 energy without entropy= -0.675330696591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1868578E-03 (-0.2010389E-03) number of electron 559.9999994 magnetization augmentation part 35.1568473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.5371 1.1200 1.1200 0.8917 free energy = -0.675330509733E+03 energy without entropy= -0.675330509733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1142458E-03 (-0.4387810E-04) number of electron 559.9999994 magnetization augmentation part 35.1570842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 2.6989 1.3894 1.0514 1.0514 0.8355 free energy = -0.675330395487E+03 energy without entropy= -0.675330395487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5055428E-04 (-0.7991255E-05) number of electron 559.9999994 magnetization augmentation part 35.1581499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.3844 1.7982 1.0807 1.0807 0.9111 0.9111 free energy = -0.675330344933E+03 energy without entropy= -0.675330344933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4309 total energy-change (2. order) : 0.5184738E-05 (-0.1633403E-05) number of electron 559.9999994 magnetization augmentation part 35.1581499 magnetization free energy = -0.675330339748E+03 energy without entropy= -0.675330339748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5799 2 -35.5799 3 -35.1996 4 -35.1996 5 -35.2528 6 -35.2528 7 -35.2528 8 -35.2528 9 -39.8700 10 -39.7003 11 -39.4429 12 -39.4429 13 -39.2165 14 -39.2165 15 -39.2165 16 -39.2165 17 -95.0858 18 -95.0858 19 -95.0858 20 -95.0858 21 -94.7876 22 -94.7876 23 -94.7876 24 -94.7876 25 -93.9573 26 -93.9573 27 -93.7196 28 -93.7196 29 -93.4364 30 -93.4364 31 -93.4364 32 -93.4364 33 -74.3597 34 -74.3597 35 -74.3597 36 -74.3597 37 -74.4942 38 -74.4942 39 -74.4942 40 -74.4942 41 -74.5561 42 -74.5561 43 -74.5561 44 -74.5561 45 -74.7486 46 -74.7486 47 -74.7486 48 -74.7486 49 -74.4358 50 -74.4358 51 -74.4358 52 -74.4358 53 -74.4404 54 -74.4404 55 -74.4404 56 -74.4404 57 -74.6906 58 -74.6906 59 -74.6906 60 -74.6906 61 -74.1465 62 -74.1465 63 -74.1465 64 -74.1465 65 -76.6595 66 -76.6595 67 -76.1664 68 -76.1664 69 -75.3526 70 -75.3527 71 -75.3526 72 -75.3527 73 -75.0667 74 -75.0667 75 -75.0667 76 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(eV/Angst) ----------------------------------------------------------------------------------- 13.40176 -0.00000 4.08271 0.023529 0.000000 -0.002231 5.67180 -0.00000 5.60332 -0.023529 0.000000 0.002231 3.09964 -0.00000 9.03457 -0.051000 0.000000 -0.025863 15.97392 -0.00000 0.65146 0.051000 0.000000 0.025863 23.04785 5.05585 8.24163 -0.054680 -0.043793 0.029772 15.87416 5.05585 1.52698 0.054680 -0.043793 -0.029772 5.94993 3.20276 1.48569 0.054680 0.043793 -0.029772 13.12362 3.20276 8.20034 -0.054680 0.043793 0.029772 9.53678 -0.00000 4.84301 -0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.57466 4.12931 4.82237 -0.000000 0.000000 0.000000 14.49889 4.12931 4.86366 -0.000000 0.000000 0.000000 19.65514 4.10309 2.45985 -0.035901 -0.039414 0.013873 19.26687 4.10309 7.30875 0.035901 -0.039414 -0.013873 9.34264 4.15552 7.26746 0.035901 0.039414 -0.013873 9.73091 4.15552 2.41856 -0.035901 0.039414 0.013873 21.37818 5.47574 5.05312 -0.321630 -0.519762 0.064260 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-0.00000 0.58769 0.133080 0.000000 -0.108639 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3303397479 eV energy without entropy= -675.3303397479 energy(sigma->0) = -675.33033975 d Force = 0.1015380E+00[-0.484E-01, 0.251E+00] d Energy = 0.1167772E+00-0.152E-01 d Force =-0.9366842E+02[-0.946E+02,-0.927E+02] d Ewald =-0.1244203E+03 0.308E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.116777 1 .order -0.115687 -0.258372 0.026998 (g-gl).g = 0.395E+00 g.g = 0.402E+00 gl.gl = 0.155E+01 g(Force) = 0.395E+00 g(Stress)= 0.721E-02 ortho =-0.574E-02 gamma = 0.25511 trial = 0.64549 opt step = 0.58567 (harmonic = 0.58443) maximal distance =0.01927666 next E = -675.331590 (d E = -0.11803) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) :-0.1856273E-02 (-0.2463348E-01) number of electron 559.9999995 magnetization augmentation part 35.1370053 magnetization free energy = -0.675332201206E+03 energy without entropy= -0.675332201206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4093653E-03 (-0.8629891E-03) number of electron 559.9999995 magnetization augmentation part 35.1522328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 0.9471 free energy = -0.675331791841E+03 energy without entropy= -0.675331791841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1556475E-03 (-0.3832827E-04) number of electron 559.9999995 magnetization augmentation part 35.1530626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.1359 1.6496 free energy = -0.675331636193E+03 energy without entropy= -0.675331636193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2434566E-04 (-0.1656025E-04) number of electron 559.9999995 magnetization augmentation part 35.1493003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 2.1236 1.0116 0.8709 free energy = -0.675331611847E+03 energy without entropy= -0.675331611847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) :-0.5035479E-05 (-0.2037945E-05) number of electron 559.9999995 magnetization augmentation part 35.1493003 magnetization free energy = -0.675331616883E+03 energy without entropy= -0.675331616883E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5756 2 -35.5756 3 -35.1959 4 -35.1959 5 -35.2490 6 -35.2490 7 -35.2490 8 -35.2490 9 -39.8566 10 -39.6909 11 -39.4356 12 -39.4356 13 -39.2127 14 -39.2127 15 -39.2127 16 -39.2127 17 -95.0868 18 -95.0868 19 -95.0868 20 -95.0868 21 -94.7885 22 -94.7885 23 -94.7885 24 -94.7885 25 -93.9548 26 -93.9548 27 -93.7216 28 -93.7216 29 -93.4334 30 -93.4334 31 -93.4334 32 -93.4334 33 -74.3588 34 -74.3588 35 -74.3588 36 -74.3588 37 -74.5051 38 -74.5051 39 -74.5051 40 -74.5051 41 -74.5616 42 -74.5616 43 -74.5616 44 -74.5616 45 -74.7382 46 -74.7382 47 -74.7382 48 -74.7382 49 -74.4351 50 -74.4351 51 -74.4351 52 -74.4351 53 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-.886E+02 0.240E+00 0.000E+00 0.814E+01 0.931E-04 0.607E-08 0.833E-04 ----------------------------------------------------------------------------------------------- -.693E-10 -.111E-10 0.152E-09 -.684E-13 -.755E-12 -.298E-12 0.256E-13 -.799E-14 -.711E-14 0.109E-10 -.290E-11 -.231E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40144 -0.00000 4.08203 0.021280 0.000000 -0.001334 5.67170 -0.00000 5.60250 -0.021280 0.000000 0.001334 3.09955 -0.00000 9.03344 -0.049347 0.000000 -0.025359 15.97360 -0.00000 0.65109 0.049347 0.000000 0.025359 23.04758 5.05483 8.24019 -0.053205 -0.043286 0.029689 15.87372 5.05483 1.52669 0.053205 -0.043286 -0.029689 5.94964 3.20188 1.48552 0.053205 0.043286 -0.029689 13.12351 3.20188 8.19901 -0.053205 0.043286 0.029689 9.53657 -0.00000 4.84227 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.57454 4.12835 4.82168 -0.000000 0.000000 -0.000000 14.49861 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3.33859 6.85462 0.188678 0.042561 0.097096 6.33274 4.91812 6.81345 0.188678 -0.042561 0.097096 12.74040 4.91812 2.87109 -0.188678 -0.042561 -0.097096 13.09530 -0.00000 7.80454 0.079150 0.000000 -0.236941 5.97785 -0.00000 1.88000 -0.079150 0.000000 0.236941 12.20318 -0.00000 9.09710 -0.132901 0.000000 0.112064 6.86997 -0.00000 0.58743 0.132901 0.000000 -0.112064 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3316168830 eV energy without entropy= -675.3316168830 energy(sigma->0) = -675.33161688 d Force = 0.3187979E-02[ 0.190E-02, 0.448E-02] d Energy = 0.1277135E-02 0.191E-02 d Force = 0.8743985E+01[ 0.874E+01, 0.875E+01] d Ewald = 0.1159619E+02-0.285E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1477705E+00 (-0.1037207E+01) number of electron 560.0000006 magnetization augmentation part 35.2581859 magnetization free energy = -0.675479382338E+03 energy without entropy= -0.675479382338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2336367E-01 (-0.2856414E-01) number of electron 560.0000006 magnetization augmentation part 35.1376027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 1.1565 free energy = -0.675456018664E+03 energy without entropy= -0.675456018664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5586777E-02 (-0.1916547E-02) number of electron 560.0000006 magnetization augmentation part 35.1162012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 1.1217 1.3076 free energy = -0.675450431888E+03 energy without entropy= -0.675450431888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.6313191E-03 (-0.3287968E-03) number of electron 560.0000006 magnetization augmentation part 35.1404909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 1.8044 1.0717 1.0717 free energy = -0.675449800568E+03 energy without entropy= -0.675449800568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6014 total energy-change (2. order) : 0.5401780E-04 (-0.3994934E-04) number of electron 560.0000006 magnetization augmentation part 35.1423535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 1.8313 1.0474 1.0474 1.3493 free energy = -0.675449746551E+03 energy without entropy= -0.675449746551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6138 total energy-change (2. order) : 0.1836992E-04 (-0.6711254E-05) number of electron 560.0000006 magnetization augmentation part 35.1449275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 2.2953 1.4209 1.4209 0.9997 0.9997 free energy = -0.675449728181E+03 energy without entropy= -0.675449728181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4185 total energy-change (2. order) : 0.1629098E-04 (-0.1553664E-05) number of electron 560.0000006 magnetization augmentation part 35.1453841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 2.1800 2.1800 1.3018 1.0677 1.0007 1.0007 free energy = -0.675449711890E+03 energy without entropy= -0.675449711890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.5297697E-05 (-0.5937779E-06) number of electron 560.0000006 magnetization augmentation part 35.1453841 magnetization free energy = -0.675449706592E+03 energy without entropy= -0.675449706592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5961 2 -35.5961 3 -35.2237 4 -35.2237 5 -35.2710 6 -35.2710 7 -35.2710 8 -35.2710 9 -39.8614 10 -39.7592 11 -39.4569 12 -39.4569 13 -39.2557 14 -39.2557 15 -39.2557 16 -39.2557 17 -95.0998 18 -95.0998 19 -95.0998 20 -95.0998 21 -94.8144 22 -94.8144 23 -94.8144 24 -94.8144 25 -93.9652 26 -93.9652 27 -93.7447 28 -93.7447 29 -93.4412 30 -93.4412 31 -93.4412 32 -93.4412 33 -74.3740 34 -74.3740 35 -74.3740 36 -74.3740 37 -74.5282 38 -74.5282 39 -74.5282 40 -74.5282 41 -74.5896 42 -74.5896 43 -74.5896 44 -74.5896 45 -74.7305 46 -74.7305 47 -74.7305 48 -74.7305 49 -74.4767 50 -74.4767 51 -74.4767 52 -74.4767 53 -74.4835 54 -74.4835 55 -74.4835 56 -74.4835 57 -74.6843 58 -74.6843 59 -74.6843 60 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-0.127508 -0.034600 -0.066006 13.10425 0.00000 7.80619 0.014462 0.000000 -0.175852 5.97824 0.00000 1.88553 -0.014462 0.000000 0.175852 12.20822 0.00000 9.10501 -0.089869 0.000000 0.059452 6.87426 0.00000 0.58671 0.089869 0.000000 -0.059452 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4497065920 eV energy without entropy= -675.4497065920 energy(sigma->0) = -675.44970659 d Force = 0.1025085E+00[ 0.882E-01, 0.117E+00] d Energy = 0.1180897E+00-0.156E-01 d Force =-0.2726350E+02[-0.273E+02,-0.272E+02] d Ewald =-0.5148471E+02 0.242E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.118090 1 .order -0.117932 -0.134197 -0.101667 (g-gl).g = 0.503E+00 g.g = 0.504E+00 gl.gl = 0.402E+00 g(Force) = 0.476E+00 g(Stress)= 0.273E-01 ortho =-0.997E-03 gamma = 1.25181 trial = 0.26707 opt step = 1.06827 (harmonic = 1.10175) maximal distance =0.05314967 next E = -675.608422 (d E = -0.27681) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4183525E+00 (-0.9326338E+01) number of electron 560.0000020 magnetization augmentation part 35.4728675 magnetization free energy = -0.675868064410E+03 energy without entropy= -0.675868064410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2001367E+00 (-0.2486470E+00) number of electron 560.0000020 magnetization augmentation part 35.1147465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 1.1655 free energy = -0.675667927670E+03 energy without entropy= -0.675667927670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.5138972E-01 (-0.1821605E-01) number of electron 560.0000020 magnetization augmentation part 35.0420754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 1.1696 1.2291 free energy = -0.675616537948E+03 energy without entropy= -0.675616537948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5228854E-02 (-0.2737425E-02) number of electron 560.0000020 magnetization augmentation part 35.1146860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 1.8028 1.0822 1.0822 free energy = -0.675611309094E+03 energy without entropy= -0.675611309094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) : 0.3006141E-03 (-0.3673741E-03) number of electron 560.0000020 magnetization augmentation part 35.1207806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 1.8647 1.0299 1.0299 1.3317 free energy = -0.675611008480E+03 energy without entropy= -0.675611008480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6417 total energy-change (2. order) : 0.1968212E-04 (-0.6443805E-04) number of electron 560.0000020 magnetization augmentation part 35.1288198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 2.3271 1.4236 1.4236 0.9919 0.9919 free energy = -0.675610988798E+03 energy without entropy= -0.675610988798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6386 total energy-change (2. order) : 0.4865137E-04 (-0.1699532E-04) number of electron 560.0000020 magnetization augmentation part 35.1312345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 2.1527 2.1527 1.3363 0.9975 0.9975 0.9787 free energy = -0.675610940146E+03 energy without entropy= -0.675610940146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.2180849E-04 (-0.4388649E-05) number of electron 560.0000020 magnetization augmentation part 35.1318778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 2.2557 2.2557 1.4980 1.0371 1.0371 1.0013 1.0013 free energy = -0.675610918338E+03 energy without entropy= -0.675610918338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) : 0.9062343E-05 (-0.1192800E-05) number of electron 560.0000020 magnetization augmentation part 35.1318778 magnetization free energy = -0.675610909276E+03 energy without entropy= -0.675610909276E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6594 2 -35.6594 3 -35.3089 4 -35.3089 5 -35.3379 6 -35.3379 7 -35.3379 8 -35.3379 9 -39.8766 10 -39.9642 11 -39.5192 12 -39.5192 13 -39.3831 14 -39.3831 15 -39.3831 16 -39.3831 17 -95.1392 18 -95.1392 19 -95.1392 20 -95.1392 21 -94.8937 22 -94.8937 23 -94.8937 24 -94.8937 25 -93.9977 26 -93.9977 27 -93.8165 28 -93.8165 29 -93.4655 30 -93.4655 31 -93.4655 32 -93.4655 33 -74.4178 34 -74.4178 35 -74.4178 36 -74.4178 37 -74.5965 38 -74.5966 39 -74.5965 40 -74.5966 41 -74.6736 42 -74.6736 43 -74.6736 44 -74.6736 45 -74.7077 46 -74.7077 47 -74.7077 48 -74.7077 49 -74.6024 50 -74.6024 51 -74.6024 52 -74.6024 53 -74.6019 54 -74.6019 55 -74.6019 56 -74.6019 57 -74.6882 58 -74.6882 59 -74.6882 60 -74.6882 61 -74.1671 62 -74.1671 63 -74.1671 64 -74.1671 65 -76.6807 66 -76.6807 67 -76.1284 68 -76.1284 69 -75.4765 70 -75.4765 71 -75.4765 72 -75.4765 73 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0.355E-14 0.115E-13 -.711E-14 -.253E-11 -.135E-12 -.592E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43067 0.00000 4.09276 -0.033646 0.000000 0.010697 5.67984 0.00000 5.62052 0.033646 0.000000 -0.010697 3.10021 0.00000 9.05954 -0.024677 0.000000 -0.005193 16.01030 0.00000 0.65373 0.024677 0.000000 0.005193 23.08656 5.08984 8.26705 -0.048733 -0.037023 0.042470 15.91291 5.08984 1.52502 0.048733 -0.037023 -0.042470 5.96843 3.23313 1.48562 0.048733 0.037023 -0.042470 13.14208 3.23313 8.22765 -0.048733 0.037023 0.042470 9.55525 0.00000 4.85664 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.58302 4.16149 4.83694 -0.000000 0.000000 -0.000000 14.52749 4.16149 4.87634 -0.000000 0.000000 -0.000000 19.68851 4.12855 2.46221 0.000130 0.104710 -0.027692 19.31096 4.12855 7.32986 -0.000130 0.104710 0.027692 9.36648 4.19442 7.29046 -0.000130 -0.104710 0.027692 9.74403 4.19442 2.42281 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9.12874 0.039629 0.000000 -0.096599 6.88715 0.00000 0.58453 -0.039629 0.000000 0.096599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6109092756 eV energy without entropy= -675.6109092756 energy(sigma->0) = -675.61090928 d Force = 0.1386990E+00[ 0.120E-01, 0.265E+00] d Energy = 0.1612027E+00-0.225E-01 d Force =-0.8252479E+02[-0.829E+02,-0.822E+02] d Ewald =-0.1545801E+03 0.721E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1157252E+00 (-0.1931410E+01) number of electron 560.0000016 magnetization augmentation part 35.2199980 magnetization free energy = -0.675726643518E+03 energy without entropy= -0.675726643518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.9182734E-03 (-0.4857332E-01) number of electron 560.0000016 magnetization augmentation part 35.1070592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 1.2002 free energy = -0.675725725244E+03 energy without entropy= -0.675725725244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.8695553E-02 (-0.2438367E-02) number of electron 560.0000016 magnetization augmentation part 35.0758171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 1.1268 1.8566 free energy = -0.675717029691E+03 energy without entropy= -0.675717029691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1745724E-02 (-0.6527068E-03) number of electron 560.0000016 magnetization augmentation part 35.1037046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.4006 1.0589 1.0589 free energy = -0.675715283967E+03 energy without entropy= -0.675715283967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) : 0.9714784E-04 (-0.1034685E-03) number of electron 560.0000016 magnetization augmentation part 35.1036122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 2.1216 0.9269 1.2560 1.2560 free energy = -0.675715186819E+03 energy without entropy= -0.675715186819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.4965364E-04 (-0.1963655E-04) number of electron 560.0000016 magnetization augmentation part 35.1031445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.3081 1.4195 1.4195 0.9675 0.9675 free energy = -0.675715137165E+03 energy without entropy= -0.675715137165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.3188792E-04 (-0.4805546E-05) number of electron 560.0000016 magnetization augmentation part 35.1039627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.3418 1.5162 1.5162 0.9101 1.0385 1.0385 free energy = -0.675715105277E+03 energy without entropy= -0.675715105277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4154 total energy-change (2. order) : 0.9505973E-05 (-0.1198198E-05) number of electron 560.0000016 magnetization augmentation part 35.1039627 magnetization free energy = -0.675715095771E+03 energy without entropy= -0.675715095771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 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0.00056 1.38209 Kinetic 10057.20830 10281.39496 10347.67518 0.06621 0.00491 10.44601 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.3456674 -1.9551241 -3.8617697 0.0000000 0.0000000 -0.1562031 in kB -8.3540548 -1.9570890 -3.8656508 0.0000000 0.0000000 -0.1563601 external PRESSURE = -4.7255982 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1600.57 direct lattice vectors reciprocal lattice vectors 19.885701860 0.000000000 0.076277789 0.050271798 -0.059919710 0.004064268 9.942850930 8.344499605 0.038138895 0.000000000 0.119839421 0.000000000 -0.779572297 0.000000000 9.642695578 -0.000397671 0.000000000 0.103673291 length of vectors 19.885848154 12.980462736 9.674156861 0.078320774 0.119839421 0.103674054 FORCES acting on ions electron-ion (+dipol) 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0.112070 -0.006017 18.35715 1.79810 3.44663 -0.015609 0.112070 0.006017 8.41430 6.54640 3.40849 -0.015609 -0.112070 0.006017 10.69183 6.54640 6.31048 0.015609 -0.112070 -0.006017 19.17626 1.72752 6.86350 -0.101648 0.068856 0.242559 19.81557 1.72752 2.93175 0.101648 0.068856 -0.242559 9.87272 6.61698 2.89361 0.101648 -0.068856 -0.242559 9.23341 6.61698 6.82536 -0.101648 -0.068856 0.242559 3.71303 2.12906 3.17808 0.081173 -0.042113 0.058493 15.39310 2.12906 6.54089 -0.081173 -0.042113 -0.058493 25.33595 6.21544 6.57903 -0.081173 0.042113 -0.058493 13.65588 6.21544 3.21622 0.081173 0.042113 0.058493 22.70302 3.35792 2.91476 -0.008090 0.025016 -0.004557 16.28881 3.35792 6.88049 0.008090 0.025016 0.004557 6.34596 4.98658 6.84235 0.008090 -0.025016 0.004557 12.76017 4.98658 2.87662 -0.008090 -0.025016 -0.004557 13.12844 0.00000 7.81133 -0.033843 -0.000000 0.024022 5.97769 0.00000 1.90765 0.033843 -0.000000 -0.024022 12.21984 0.00000 9.13450 0.107008 -0.000000 -0.035846 6.88629 0.00000 0.58447 -0.107008 -0.000000 0.035846 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7150957714 eV energy without entropy= -675.7150957714 energy(sigma->0) = -675.71509577 d Force = 0.1033996E+00[ 0.537E-01, 0.153E+00] d Energy = 0.1041865E+00-0.787E-03 d Force =-0.9782964E+01[-0.998E+01,-0.959E+01] d Ewald =-0.3498161E+02 0.252E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.104186 1 .order -0.104112 -0.161466 -0.046758 (g-gl).g = 0.526E+00 g.g = 0.539E+00 gl.gl = 0.504E+00 g(Force) = 0.517E+00 g(Stress)= 0.222E-01 ortho = 0.223E-01 gamma = 1.04476 trial = 0.28716 opt step = 0.40421 (harmonic = 0.40421) maximal distance =0.02239141 next E = -675.724552 (d E = -0.11364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1155374E-01 (-0.3207087E+00) number of electron 560.0000011 magnetization augmentation part 35.1397428 magnetization free energy = -0.675726659020E+03 energy without entropy= -0.675726659020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1602339E-03 (-0.8150285E-02) number of electron 560.0000011 magnetization augmentation part 35.0934131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 1.2050 free energy = -0.675726498786E+03 energy without entropy= -0.675726498786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1446551E-02 (-0.4026749E-03) number of electron 560.0000011 magnetization augmentation part 35.0812190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 1.1141 1.8380 free energy = -0.675725052235E+03 energy without entropy= -0.675725052235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3055819E-03 (-0.1058620E-03) number of electron 560.0000011 magnetization augmentation part 35.0923324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 2.3795 1.0549 1.0549 free energy = -0.675724746653E+03 energy without entropy= -0.675724746653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2682178E-04 (-0.1802116E-04) number of electron 560.0000011 magnetization augmentation part 35.0922158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.1360 0.9290 1.2490 1.2490 free energy = -0.675724719831E+03 energy without entropy= -0.675724719831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) : 0.1258175E-04 (-0.3272465E-05) number of electron 560.0000011 magnetization augmentation part 35.0921624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.2517 1.4131 1.4131 0.9786 0.9786 free energy = -0.675724707250E+03 energy without entropy= -0.675724707250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.8231727E-05 (-0.7146220E-06) number of electron 560.0000011 magnetization augmentation part 35.0921624 magnetization free energy = -0.675724699018E+03 energy without entropy= -0.675724699018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7250 2 -35.7250 3 -35.3493 4 -35.3493 5 -35.4120 6 -35.4120 7 -35.4120 8 -35.4120 9 -39.9325 10 -39.8877 11 -39.6028 12 -39.6028 13 -39.3583 14 -39.3583 15 -39.3583 16 -39.3583 17 -95.1702 18 -95.1702 19 -95.1702 20 -95.1702 21 -94.9299 22 -94.9299 23 -94.9299 24 -94.9299 25 -94.0240 26 -94.0240 27 -93.8549 28 -93.8549 29 -93.5028 30 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-0.044393 -0.130401 0.190457 3.71315 2.13182 3.18015 0.076961 -0.033055 0.057396 15.39119 2.13182 6.54115 -0.076961 -0.033055 -0.057396 25.33338 6.22146 6.57877 -0.076961 0.033055 -0.057396 13.65534 6.22146 3.21778 0.076961 0.033055 0.057396 22.70129 3.36007 2.91446 -0.034115 0.029629 -0.016972 16.28743 3.36007 6.88209 0.034115 0.029629 0.016972 6.34524 4.99320 6.84447 0.034115 -0.029629 0.016972 12.75910 4.99320 2.87683 -0.034115 -0.029629 -0.016972 13.12735 0.00000 7.81141 0.024441 -0.000000 0.029853 5.97700 0.00000 1.90989 -0.024441 -0.000000 -0.029853 12.21840 0.00000 9.13685 0.134222 -0.000000 -0.011282 6.88594 0.00000 0.58445 -0.134222 -0.000000 0.011282 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7246990178 eV energy without entropy= -675.7246990178 energy(sigma->0) = -675.72469902 d Force = 0.1368866E-01[ 0.549E-02, 0.219E-01] d Energy = 0.9603246E-02 0.409E-02 d Force =-0.4090909E+01[-0.412E+01,-0.406E+01] d Ewald =-0.1436243E+02 0.103E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5837182E-01 (-0.6704257E+00) number of electron 560.0000002 magnetization augmentation part 35.0966474 magnetization free energy = -0.675783079067E+03 energy without entropy= -0.675783079067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.8194449E-02 (-0.1471207E-01) number of electron 560.0000002 magnetization augmentation part 35.1033415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 1.0002 free energy = -0.675791273516E+03 energy without entropy= -0.675791273516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1512827E-02 (-0.5461978E-03) number of electron 560.0000002 magnetization augmentation part 35.1028288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 1.0997 1.5735 free energy = -0.675789760689E+03 energy without entropy= -0.675789760689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5106846E-03 (-0.1850231E-03) number of electron 560.0000002 magnetization augmentation part 35.1024940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.2131 0.9585 0.9585 free energy = -0.675789250004E+03 energy without entropy= -0.675789250004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) : 0.4624230E-04 (-0.2839548E-04) number of electron 560.0000002 magnetization augmentation part 35.1019817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 2.4092 1.0861 1.0861 0.8189 free energy = -0.675789203762E+03 energy without entropy= -0.675789203762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.9130672E-05 (-0.1178265E-04) number of electron 560.0000002 magnetization augmentation part 35.1015191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 2.4608 1.2173 1.2173 0.7761 0.7761 free energy = -0.675789212893E+03 energy without entropy= -0.675789212893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) : 0.2189387E-05 (-0.7691531E-06) number of electron 560.0000002 magnetization augmentation part 35.1015191 magnetization free energy = -0.675789210703E+03 energy without entropy= -0.675789210703E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7220 2 -35.7220 3 -35.3419 4 -35.3419 5 -35.4049 6 -35.4049 7 -35.4049 8 -35.4049 9 -39.9395 10 -39.8971 11 -39.5987 12 -39.5987 13 -39.3431 14 -39.3431 15 -39.3431 16 -39.3431 17 -95.1720 18 -95.1720 19 -95.1720 20 -95.1720 21 -94.9419 22 -94.9419 23 -94.9419 24 -94.9419 25 -94.0158 26 -94.0158 27 -93.8401 28 -93.8401 29 -93.5010 30 -93.5010 31 -93.5010 32 -93.5010 33 -74.4888 34 -74.4888 35 -74.4888 36 -74.4888 37 -74.5843 38 -74.5844 39 -74.5843 40 -74.5844 41 -74.6642 42 -74.6642 43 -74.6642 44 -74.6642 45 -74.7654 46 -74.7654 47 -74.7654 48 -74.7654 49 -74.5605 50 -74.5605 51 -74.5605 52 -74.5605 53 -74.5902 54 -74.5902 55 -74.5902 56 -74.5902 57 -74.7510 58 -74.7510 59 -74.7510 60 -74.7510 61 -74.2812 62 -74.2812 63 -74.2812 64 -74.2812 65 -76.5769 66 -76.5769 67 -76.1013 68 -76.1013 69 -75.5625 70 -75.5625 71 -75.5625 72 -75.5625 73 -75.1368 74 -75.1368 75 -75.1368 76 -75.1368 77 -75.5148 78 -75.5148 79 -75.5148 80 -75.5148 81 -75.4956 82 -75.4956 83 -75.4956 84 -75.4956 85 -75.6405 86 -75.6405 87 -39.7308 88 -39.7308 89 -40.6171 90 -40.6171 91 -38.7509 92 -38.7509 93 -40.4336 94 -40.4336 95 -38.7152 96 -38.7152 97 -38.7152 98 -38.7152 99 -39.1754 100 -39.1753 101 -39.1754 102 -39.1753 103 -38.4146 104 -38.4146 105 -38.4146 106 -38.4146 107 -39.1412 108 -39.1412 109 -39.1412 110 -39.1412 111 -39.0709 112 -39.0710 113 -39.0709 114 -39.0710 115 -39.3910 116 -39.3910 117 -39.3910 118 -39.3910 119 -38.9663 120 -38.9663 121 -38.9663 122 -38.9663 123 -38.7917 124 -38.7917 125 -38.7917 126 -38.7917 127 -39.0753 128 -39.0753 129 -39.2488 130 -39.2488 E-fermi : -0.3703 XC(G=0): -8.3164 alpha+bet : -7.3531 Fermi energy: -0.3702747218 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4342 2.00000 2 -28.4342 2.00000 3 -28.1264 2.00000 4 -28.1263 2.00000 5 -28.1204 2.00000 6 -28.1203 2.00000 7 -28.0706 2.00000 8 -28.0706 2.00000 9 -23.4926 2.00000 10 -23.4844 2.00000 11 -23.4356 2.00000 12 -23.4332 2.00000 13 -23.2502 2.00000 14 -23.2445 2.00000 15 -23.1986 2.00000 16 -23.1940 2.00000 17 -21.2580 2.00000 18 -21.2496 2.00000 19 -20.9334 2.00000 20 -20.9232 2.00000 21 -20.2604 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2.00000 101 -9.1882 2.00000 102 -9.1077 2.00000 103 -8.9823 2.00000 104 -8.9461 2.00000 105 -8.7863 2.00000 106 -8.7525 2.00000 107 -8.2446 2.00000 108 -8.2417 2.00000 109 -8.1538 2.00000 110 -8.0903 2.00000 111 -7.9852 2.00000 112 -7.9785 2.00000 113 -7.9644 2.00000 114 -7.9174 2.00000 115 -7.9039 2.00000 116 -7.8720 2.00000 117 -7.8558 2.00000 118 -7.8370 2.00000 119 -7.8163 2.00000 120 -7.8062 2.00000 121 -7.7656 2.00000 122 -7.7558 2.00000 123 -7.6627 2.00000 124 -7.6520 2.00000 125 -7.3006 2.00000 126 -7.2261 2.00000 127 -7.1572 2.00000 128 -7.1495 2.00000 129 -6.9579 2.00000 130 -6.9252 2.00000 131 -6.9021 2.00000 132 -6.8450 2.00000 133 -6.7821 2.00000 134 -6.7686 2.00000 135 -6.7547 2.00000 136 -6.6756 2.00000 137 -6.6607 2.00000 138 -6.6103 2.00000 139 -6.5323 2.00000 140 -6.4809 2.00000 141 -6.4781 2.00000 142 -6.4280 2.00000 143 -6.3608 2.00000 144 -6.3603 2.00000 145 -6.1795 2.00000 146 -6.1389 2.00000 147 -6.1059 2.00000 148 -6.0672 2.00000 149 -5.9973 2.00000 150 -5.9565 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-0.102341 -0.204149 -0.000225 19.15124 1.74593 6.87974 0.000655 0.146628 0.150509 19.79359 1.74593 2.91317 -0.000655 0.146628 -0.150509 9.86244 6.61516 2.87616 -0.000655 -0.146628 -0.150509 9.22009 6.61516 6.84273 0.000655 -0.146628 0.150509 3.71070 2.13400 3.18195 0.067213 -0.023929 0.049328 15.37183 2.13400 6.53695 -0.067213 -0.023929 -0.049328 25.30298 6.22709 6.57395 -0.067213 0.023929 -0.049328 13.64184 6.22709 3.21895 0.067213 0.023929 0.049328 22.67531 3.36184 2.91229 -0.051874 0.023959 -0.035831 16.26952 3.36184 6.88061 0.051874 0.023959 0.035831 6.33837 4.99925 6.84360 0.051874 -0.023959 0.035831 12.74416 4.99925 2.87529 -0.051874 -0.023959 -0.035831 13.11291 0.00000 7.80755 0.103350 -0.000000 0.024553 5.96962 0.00000 1.91135 -0.103350 -0.000000 -0.024553 12.20610 0.00000 9.13459 0.155033 -0.000000 0.069840 6.87643 0.00000 0.58431 -0.155033 -0.000000 -0.069840 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7892107034 eV energy without entropy= -675.7892107034 energy(sigma->0) = -675.78921070 d Force = 0.5838771E-01[ 0.480E-01, 0.687E-01] d Energy = 0.6451169E-01-0.612E-02 d Force =-0.8852633E+01[-0.886E+01,-0.885E+01] d Ewald =-0.9570621E+01 0.718E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.064512 1 .order -0.064484 -0.075476 -0.053493 (g-gl).g = 0.269E+00 g.g = 0.242E+00 gl.gl = 0.539E+00 g(Force) = 0.198E+00 g(Stress)= 0.445E-01 ortho = 0.110E-02 gamma = 0.49926 trial = 0.31057 opt step = 1.06629 (harmonic = 1.06629) maximal distance =0.04171883 next E = -675.854266 (d E = -0.12957) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2900610E-01 (-0.3967304E+01) number of electron 559.9999979 magnetization augmentation part 35.1123384 magnetization free energy = -0.675818218988E+03 energy without entropy= -0.675818218988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4879680E-01 (-0.8783932E-01) number of electron 559.9999979 magnetization augmentation part 35.1297908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 0.9841 free energy = -0.675867015788E+03 energy without entropy= -0.675867015788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8974230E-02 (-0.3158703E-02) number of electron 559.9999979 magnetization augmentation part 35.1253724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 1.0987 1.5591 free energy = -0.675858041557E+03 energy without entropy= -0.675858041557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3156937E-02 (-0.1104188E-02) number of electron 559.9999979 magnetization augmentation part 35.1240399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 2.2241 0.9557 0.9557 free energy = -0.675854884620E+03 energy without entropy= -0.675854884620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) : 0.2907608E-03 (-0.1739843E-03) number of electron 559.9999979 magnetization augmentation part 35.1224810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.4082 1.0800 1.0800 0.8204 free energy = -0.675854593859E+03 energy without entropy= -0.675854593859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) :-0.4594859E-04 (-0.7071936E-04) number of electron 559.9999979 magnetization augmentation part 35.1215703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 2.4638 1.2214 1.2214 0.7827 0.7827 free energy = -0.675854639808E+03 energy without entropy= -0.675854639808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1561562E-04 (-0.5276416E-05) number of electron 559.9999979 magnetization augmentation part 35.1216205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.4963 1.9262 1.1786 0.9441 0.9755 0.9755 free energy = -0.675854624192E+03 energy without entropy= -0.675854624192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) : 0.3701221E-05 (-0.2552624E-05) number of electron 559.9999979 magnetization augmentation part 35.1216205 magnetization free energy = -0.675854620491E+03 energy without entropy= -0.675854620491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37353 0.00000 4.09113 -0.012650 -0.000000 0.015305 5.65592 0.00000 5.62193 0.012650 -0.000000 -0.015305 3.07701 0.00000 9.06173 -0.008766 -0.000000 0.005774 15.95244 0.00000 0.65133 0.008766 -0.000000 -0.005774 22.97873 5.11683 8.27120 -0.029229 -0.016310 0.034690 15.85928 5.11683 1.51283 0.029229 -0.016310 -0.034690 5.95500 3.26329 1.47734 0.029229 0.016310 -0.034690 13.07445 3.26329 8.23572 -0.029229 0.016310 0.034690 9.51472 0.00000 4.85653 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.56258 4.19006 4.83878 0.000000 -0.000000 -0.000000 14.46687 4.19006 4.87427 0.000000 -0.000000 -0.000000 19.60390 4.16263 2.45255 0.009626 0.108501 0.016202 19.23411 4.16263 7.33149 -0.009626 0.108501 -0.016202 9.32983 4.21749 7.29600 -0.009626 -0.108501 -0.016202 9.69962 4.21749 2.41706 0.009626 -0.108501 0.016202 21.32396 5.56191 5.05855 0.075238 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-0.000000 0.272684 6.85331 0.00000 0.58395 -0.205501 -0.000000 -0.272684 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8546204909 eV energy without entropy= -675.8546204909 energy(sigma->0) = -675.85462049 d Force = 0.5567911E-01[-0.552E-02, 0.117E+00] d Energy = 0.6540979E-01-0.973E-02 d Force =-0.2160065E+02[-0.216E+02,-0.216E+02] d Ewald =-0.2328845E+02 0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4848327E-01 (-0.4306499E+00) number of electron 559.9999979 magnetization augmentation part 35.1034489 magnetization free energy = -0.675903107464E+03 energy without entropy= -0.675903107464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4217338E-02 (-0.1009602E-01) number of electron 559.9999979 magnetization augmentation part 35.1270806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 1.0952 free energy = -0.675907324802E+03 energy without entropy= -0.675907324802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1396907E-02 (-0.4072520E-03) number of electron 559.9999979 magnetization augmentation part 35.1344953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 1.1306 1.6483 free energy = -0.675905927895E+03 energy without entropy= -0.675905927895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) : 0.3074985E-03 (-0.1179256E-03) number of electron 559.9999979 magnetization augmentation part 35.1301466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.2107 0.9997 0.9997 free energy = -0.675905620396E+03 energy without entropy= -0.675905620396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) :-0.1013432E-05 (-0.2094553E-04) number of electron 559.9999979 magnetization augmentation part 35.1284151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.3137 1.1659 1.1659 0.8811 free energy = -0.675905621410E+03 energy without entropy= -0.675905621410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.6742775E-05 (-0.5682799E-05) number of electron 559.9999979 magnetization augmentation part 35.1284151 magnetization free energy = -0.675905628152E+03 energy without entropy= -0.675905628152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7010 2 -35.7010 3 -35.3169 4 -35.3169 5 -35.3824 6 -35.3824 7 -35.3824 8 -35.3824 9 -39.9307 10 -39.9048 11 -39.5682 12 -39.5682 13 -39.2931 14 -39.2931 15 -39.2931 16 -39.2931 17 -95.1749 18 -95.1749 19 -95.1749 20 -95.1749 21 -94.9712 22 -94.9712 23 -94.9712 24 -94.9712 25 -93.9927 26 -93.9927 27 -93.7974 28 -93.7974 29 -93.4972 30 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0.100333 3.70258 2.14068 3.18728 0.038593 -0.004741 0.026062 15.30707 2.14068 6.52274 -0.038593 -0.004741 -0.026062 25.20095 6.24417 6.55843 -0.038593 0.004741 -0.026062 13.59645 6.24417 3.22297 0.038593 0.004741 0.026062 22.58728 3.36706 2.90564 -0.050295 -0.010192 -0.058146 16.21012 3.36706 6.87576 0.050295 -0.010192 0.058146 6.31624 5.01779 6.84007 0.050295 0.010192 0.058146 12.69341 5.01779 2.86995 -0.050295 0.010192 -0.058146 13.06669 0.00000 7.79418 0.225403 -0.000000 0.027082 5.94297 0.00000 1.91584 -0.225403 -0.000000 -0.027082 12.16631 0.00000 9.12772 0.193323 -0.000000 0.204949 6.84335 0.00000 0.58230 -0.193323 -0.000000 -0.204949 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9056281524 eV energy without entropy= -675.9056281524 energy(sigma->0) = -675.90562815 d Force = 0.4755633E-01[ 0.405E-01, 0.546E-01] d Energy = 0.5100766E-01-0.345E-02 d Force =-0.9240683E+01[-0.927E+01,-0.921E+01] d Ewald =-0.5671486E+01-0.357E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.051008 1 .order -0.051073 -0.059280 -0.042865 (g-gl).g = 0.401E+00 g.g = 0.419E+00 gl.gl = 0.242E+00 g(Force) = 0.399E+00 g(Stress)= 0.193E-01 ortho = 0.818E-03 gamma = 1.65471 trial = 0.14118 opt step = 0.50984 (harmonic = 0.50984) maximal distance =0.03835009 next E = -675.961659 (d E = -0.10704) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3840748E-01 (-0.2935703E+01) number of electron 559.9999982 magnetization augmentation part 35.0822056 magnetization free energy = -0.675944028890E+03 energy without entropy= -0.675944028890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2887116E-01 (-0.6963334E-01) number of electron 559.9999982 magnetization augmentation part 35.1445750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 1.0985 free energy = -0.675972900049E+03 energy without entropy= -0.675972900049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.9460807E-02 (-0.2746420E-02) number of electron 559.9999982 magnetization augmentation part 35.1612526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 1.1249 1.6633 free energy = -0.675963439243E+03 energy without entropy= -0.675963439243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) : 0.2163256E-02 (-0.8190036E-03) number of electron 559.9999982 magnetization augmentation part 35.1495711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.1887 0.9948 0.9948 free energy = -0.675961275986E+03 energy without entropy= -0.675961275986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.2767742E-04 (-0.1435611E-03) number of electron 559.9999982 magnetization augmentation part 35.1448301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.2918 1.1650 1.1650 0.8830 free energy = -0.675961248309E+03 energy without entropy= -0.675961248309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.2009905E-04 (-0.3952843E-04) number of electron 559.9999982 magnetization augmentation part 35.1446595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.3666 1.3568 1.3568 0.8449 0.8449 free energy = -0.675961268408E+03 energy without entropy= -0.675961268408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.4370348E-05 (-0.4177356E-05) number of electron 559.9999982 magnetization augmentation part 35.1446595 magnetization free energy = -0.675961264037E+03 energy without entropy= -0.675961264037E+03 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----------------------------------------------------------------------------------------------- -.790E-11 -.144E-09 0.772E-10 0.306E-12 -.507E-12 -.426E-12 -.355E-14 0.444E-15 0.533E-14 0.707E-11 0.881E-11 0.121E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32155 0.00000 4.08772 -0.008115 -0.000000 0.024031 5.63642 0.00000 5.61439 0.008115 -0.000000 -0.024031 3.06183 0.00000 9.04900 -0.008405 -0.000000 0.000001 15.89614 0.00000 0.65311 0.008405 -0.000000 -0.000001 22.88539 5.12288 8.26701 -0.023078 -0.006832 0.025371 15.80597 5.12288 1.50751 0.023078 -0.006832 -0.025371 5.93927 3.27432 1.47131 0.023078 0.006832 -0.025371 13.01869 3.27432 8.23080 -0.023078 0.006832 0.025371 9.47898 0.00000 4.85106 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.54564 4.19860 4.83295 -0.000000 -0.000000 0.000000 14.41233 4.19860 4.86916 -0.000000 -0.000000 0.000000 19.52870 4.17880 2.44931 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0.062202 -0.000474 12.65585 5.02771 2.86580 0.060401 0.062202 0.000474 13.03769 0.00000 7.78380 0.049038 -0.000000 0.072825 5.92027 0.00000 1.91831 -0.049038 -0.000000 -0.072825 12.14061 0.00000 9.12411 0.159608 -0.000000 0.030882 6.81735 0.00000 0.57800 -0.159608 -0.000000 -0.030882 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9612640374 eV energy without entropy= -675.9612640374 energy(sigma->0) = -675.96126404 d Force = 0.5730120E-01[ 0.894E-02, 0.106E+00] d Energy = 0.5563589E-01 0.167E-02 d Force =-0.2441389E+02[-0.246E+02,-0.242E+02] d Ewald =-0.1514654E+02-0.927E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3393892E-01 (-0.2727708E+00) number of electron 559.9999984 magnetization augmentation part 35.1160344 magnetization free energy = -0.675995207330E+03 energy without entropy= -0.675995207330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1851704E-02 (-0.6829660E-02) number of electron 559.9999984 magnetization augmentation part 35.1463543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 1.1092 free energy = -0.675997059034E+03 energy without entropy= -0.675997059034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.7736308E-03 (-0.2816688E-03) number of electron 559.9999984 magnetization augmentation part 35.1538163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 1.0907 1.7180 free energy = -0.675996285403E+03 energy without entropy= -0.675996285403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1164288E-03 (-0.8338561E-04) number of electron 559.9999984 magnetization augmentation part 35.1470373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 2.1532 1.0128 1.0128 free energy = -0.675996168974E+03 energy without entropy= -0.675996168974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6014 total energy-change (2. order) :-0.7548595E-05 (-0.1008001E-04) number of electron 559.9999984 magnetization augmentation part 35.1468762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.2813 1.2278 1.2278 0.9160 free energy = -0.675996176523E+03 energy without entropy= -0.675996176523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.6063645E-05 (-0.3490258E-05) number of electron 559.9999984 magnetization augmentation part 35.1468762 magnetization free energy = -0.675996182587E+03 energy without entropy= -0.675996182587E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6773 2 -35.6773 3 -35.2966 4 -35.2966 5 -35.3809 6 -35.3809 7 -35.3809 8 -35.3809 9 -39.8458 10 -39.8261 11 -39.5099 12 -39.5099 13 -39.2223 14 -39.2223 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0.000 0.002 0.003 -0.001 0.000 0.001 0.000 -0.013 0.015 0.000 0.012 -0.009 0.000 0.000 -0.001 -0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1082.80463 1082.80463 1082.80463 Ewald -4792.38355 -7571.26073 -7730.46951 0.00000 -0.00000 139.58621 Hartree 6113.40629 4206.53695 4391.93138 -0.00002 0.00003 159.72267 E(xc) -2503.83205 -2508.84832 -2509.91147 0.00010 0.00001 0.33421 Local -9442.85419 -4966.61829 -5042.29395 0.00141 -0.00004 -316.91312 n-local -687.29014 -694.59402 -697.54067 0.00293 -0.00065 -0.76899 augment 153.20554 165.61333 167.77095 -0.00108 -0.00002 1.79324 Kinetic 10078.75587 10283.65331 10335.14301 0.06521 0.00532 15.59418 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.8124031 -2.7131315 -2.5656188 0.0000000 0.0000000 -0.6516125 in kB 1.8209177 -2.7258778 -2.5776720 0.0000000 0.0000000 -0.6546738 external PRESSURE = -1.1608774 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1594.69 direct lattice vectors reciprocal lattice vectors 19.722842873 0.000000000 0.071900344 0.050687747 -0.059537555 0.004082598 9.861421436 8.398060699 0.035950172 0.000000000 0.119075110 0.000000000 -0.775233645 0.000000000 9.624961904 -0.000378647 0.000000000 0.103866017 length of vectors 19.722973930 12.952850986 9.656131671 0.078298376 0.119075110 0.103866708 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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1.81066 6.92920 -0.065242 -0.148774 0.207023 19.65927 1.81066 2.83956 0.065242 -0.148774 -0.207023 9.79785 6.58740 2.80361 0.065242 0.148774 -0.207023 9.14976 6.58740 6.89325 -0.065242 0.148774 0.207023 3.69642 2.14437 3.18975 0.021583 -0.000909 0.015641 15.25119 2.14437 6.50711 -0.021583 -0.000909 -0.015641 25.11261 6.25370 6.54306 -0.021583 0.000909 -0.015641 13.55785 6.25370 3.22570 0.021583 0.000909 0.015641 22.51030 3.36851 2.89944 0.051045 -0.061290 -0.003058 16.16016 3.36851 6.86932 -0.051045 -0.061290 0.003058 6.29873 5.02955 6.83337 -0.051045 0.061290 0.003058 12.64888 5.02955 2.86349 0.051045 0.061290 -0.003058 13.03280 0.00000 7.77934 -0.024937 0.000000 0.079529 5.91481 0.00000 1.91752 0.024937 0.000000 -0.079529 12.13752 0.00000 9.12075 0.131466 0.000000 -0.014392 6.81009 0.00000 0.57611 -0.131466 0.000000 0.014392 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9961825866 eV energy without entropy= -675.9961825866 energy(sigma->0) = -675.99618259 d Force = 0.3503334E-01[ 0.284E-01, 0.417E-01] d Energy = 0.3491855E-01 0.115E-03 d Force =-0.4503732E+01[-0.453E+01,-0.448E+01] d Ewald = 0.1105032E+01-0.561E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034919 1 .order -0.034972 -0.041502 -0.028441 (g-gl).g = 0.194E+00 g.g = 0.194E+00 gl.gl = 0.419E+00 g(Force) = 0.183E+00 g(Stress)= 0.113E-01 ortho =-0.217E-02 gamma = 0.46233 trial = 0.21491 opt step = 0.68291 (harmonic = 0.68291) maximal distance =0.02720914 next E = -676.027204 (d E = -0.06594) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2637651E-01 (-0.1291165E+01) number of electron 559.9999985 magnetization augmentation part 35.0866858 magnetization free energy = -0.676022553035E+03 energy without entropy= -0.676022553035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.8650831E-02 (-0.3250445E-01) number of electron 559.9999985 magnetization augmentation part 35.1528241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 1.1082 free energy = -0.676031203866E+03 energy without entropy= -0.676031203866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3580394E-02 (-0.1326868E-02) number of electron 559.9999985 magnetization augmentation part 35.1680145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 1.0895 1.7245 free energy = -0.676027623472E+03 energy without entropy= -0.676027623472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5712572E-03 (-0.3981315E-03) number of electron 559.9999985 magnetization augmentation part 35.1530574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.1498 1.0084 1.0084 free energy = -0.676027052215E+03 energy without entropy= -0.676027052215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6014 total energy-change (2. order) :-0.1269998E-04 (-0.4733946E-04) number of electron 559.9999985 magnetization augmentation part 35.1527980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.2754 1.2315 1.2315 0.9165 free energy = -0.676027064915E+03 energy without entropy= -0.676027064915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1176073E-04 (-0.1712336E-04) number of electron 559.9999985 magnetization augmentation part 35.1527674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.3456 1.5353 0.9184 0.9184 1.2201 free energy = -0.676027076675E+03 energy without entropy= -0.676027076675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) : 0.3920817E-05 (-0.2650780E-05) number of electron 559.9999985 magnetization augmentation part 35.1527674 magnetization free energy = -0.676027072755E+03 energy without entropy= -0.676027072755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6825 2 -35.6825 3 -35.2766 4 -35.2766 5 -35.3742 6 -35.3742 7 -35.3742 8 -35.3742 9 -39.8365 10 -39.7910 11 -39.4754 12 -39.4754 13 -39.1749 14 -39.1749 15 -39.1749 16 -39.1749 17 -95.1665 18 -95.1665 19 -95.1665 20 -95.1665 21 -94.9315 22 -94.9315 23 -94.9315 24 -94.9315 25 -93.9966 26 -93.9966 27 -93.7490 28 -93.7490 29 -93.5256 30 -93.5256 31 -93.5256 32 -93.5256 33 -74.5138 34 -74.5138 35 -74.5138 36 -74.5138 37 -74.6073 38 -74.6073 39 -74.6073 40 -74.6073 41 -74.6554 42 -74.6554 43 -74.6554 44 -74.6554 45 -74.7875 46 -74.7874 47 -74.7875 48 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-0.059657 -0.010840 16.14130 3.36637 6.86236 -0.031563 -0.059657 0.010840 6.29136 5.03355 6.82697 -0.031563 0.059657 0.010840 12.63369 5.03355 2.85846 0.031563 0.059657 -0.010840 13.02213 0.00000 7.76963 -0.179895 -0.000000 0.091497 5.90292 0.00000 1.91580 0.179895 -0.000000 -0.091497 12.13076 0.00000 9.11342 0.068674 -0.000000 -0.111722 6.79429 0.00000 0.57201 -0.068674 -0.000000 0.111722 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0270727546 eV energy without entropy= -676.0270727546 energy(sigma->0) = -676.02707275 d Force = 0.3056789E-01[-0.619E-03, 0.618E-01] d Energy = 0.3089017E-01-0.322E-03 d Force =-0.1000916E+02[-0.101E+02,-0.988E+01] d Ewald = 0.2218351E+01-0.122E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3803074E-01 (-0.5271928E+00) number of electron 559.9999984 magnetization augmentation part 35.1163565 magnetization free energy = -0.676065107411E+03 energy without entropy= -0.676065107411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3501580E-02 (-0.1347691E-01) number of electron 559.9999984 magnetization augmentation part 35.1629496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 1.0414 free energy = -0.676068608991E+03 energy without entropy= -0.676068608991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1560716E-02 (-0.5603952E-03) number of electron 559.9999984 magnetization augmentation part 35.1700122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 1.1277 1.4666 free energy = -0.676067048275E+03 energy without entropy= -0.676067048275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2274419E-03 (-0.1799740E-03) number of electron 559.9999984 magnetization augmentation part 35.1617047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 1.9923 0.9742 0.9742 free energy = -0.676066820833E+03 energy without entropy= -0.676066820833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) :-0.1909373E-04 (-0.2352428E-04) number of electron 559.9999984 magnetization augmentation part 35.1613532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2797 0.9417 1.1425 1.1425 free energy = -0.676066839927E+03 energy without entropy= -0.676066839927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.1356598E-04 (-0.7523635E-05) number of electron 559.9999984 magnetization augmentation part 35.1611071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 2.5739 1.2906 1.2906 0.9006 0.9006 free energy = -0.676066853493E+03 energy without entropy= -0.676066853493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3782 total energy-change (2. order) :-0.2478664E-05 (-0.7376068E-06) number of electron 559.9999984 magnetization augmentation part 35.1611071 magnetization free energy = -0.676066855971E+03 energy without entropy= -0.676066855971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6674 2 -35.6674 3 -35.2676 4 -35.2676 5 -35.3685 6 -35.3685 7 -35.3685 8 -35.3685 9 -39.7981 10 -39.8015 11 -39.4519 12 -39.4519 13 -39.1607 14 -39.1607 15 -39.1607 16 -39.1607 17 -95.1662 18 -95.1662 19 -95.1662 20 -95.1662 21 -94.9362 22 -94.9362 23 -94.9362 24 -94.9362 25 -93.9858 26 -93.9858 27 -93.7261 28 -93.7261 29 -93.5148 30 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kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.37 direct lattice vectors reciprocal lattice vectors 19.687689102 0.000000000 0.067882730 0.050779026 -0.059519964 0.004100182 9.843844551 8.400542681 0.033941365 0.000000000 0.119039928 0.000000000 -0.775748389 0.000000000 9.607317232 -0.000358791 0.000000000 0.104058359 length of vectors 19.687806131 12.941079742 9.638585475 0.078345051 0.119039928 0.104058978 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.148E+03 -.190E-05 0.506E+02 0.147E+03 0.791E-11 -.509E+02 0.125E+01 0.000E+00 0.279E+00 -.125E-02 -.620E-07 0.693E-03 0.148E+03 0.190E-05 -.506E+02 -.147E+03 -.796E-11 0.509E+02 -.125E+01 0.000E+00 -.279E+00 0.125E-02 0.620E-07 -.693E-03 -.153E+03 -.685E-06 0.621E+02 0.152E+03 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2.14526 6.48640 -0.013071 0.018599 -0.011310 25.06138 6.25528 6.52034 -0.013071 -0.018599 -0.011310 13.53825 6.25528 3.22274 0.013071 -0.018599 0.011310 22.46960 3.36407 2.88746 -0.006795 -0.048974 -0.031365 16.13003 3.36407 6.85562 0.006795 -0.048974 0.031365 6.28619 5.03648 6.82168 0.006795 0.048974 0.031365 12.62575 5.03648 2.85352 -0.006795 0.048974 -0.031365 13.01311 0.00000 7.76273 -0.080300 0.000000 0.046763 5.89883 0.00000 1.91247 0.080300 0.000000 -0.046763 12.12748 0.00000 9.10476 0.057028 0.000000 -0.038070 6.78446 0.00000 0.57044 -0.057028 0.000000 0.038070 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0668559715 eV energy without entropy= -676.0668559715 energy(sigma->0) = -676.06685597 d Force = 0.3915655E-01[ 0.263E-01, 0.520E-01] d Energy = 0.3978322E-01-0.627E-03 d Force =-0.2030310E+00[-0.223E+00,-0.183E+00] d Ewald = 0.8136814E+01-0.834E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039783 1 .order -0.039739 -0.053057 -0.026420 (g-gl).g = 0.170E+00 g.g = 0.171E+00 gl.gl = 0.194E+00 g(Force) = 0.170E+00 g(Stress)= 0.156E-02 ortho = 0.639E-03 gamma = 0.87426 trial = 0.30851 opt step = 0.61452 (harmonic = 0.61452) maximal distance =0.02490262 next E = -676.079914 (d E = -0.05284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1140802E-01 (-0.5183697E+00) number of electron 559.9999985 magnetization augmentation part 35.1252533 magnetization free energy = -0.676078261516E+03 energy without entropy= -0.676078261516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3406650E-02 (-0.1326486E-01) number of electron 559.9999985 magnetization augmentation part 35.1714010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0447 1.0447 free energy = -0.676081668166E+03 energy without entropy= -0.676081668166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1542806E-02 (-0.5524804E-03) number of electron 559.9999985 magnetization augmentation part 35.1784504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.1272 1.4608 free energy = -0.676080125359E+03 energy without entropy= -0.676080125359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2247318E-03 (-0.1755022E-03) number of electron 559.9999985 magnetization augmentation part 35.1702102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 1.9856 0.9751 0.9751 free energy = -0.676079900628E+03 energy without entropy= -0.676079900628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) :-0.1780355E-04 (-0.2285066E-04) number of electron 559.9999985 magnetization augmentation part 35.1698763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.2749 0.9405 1.1446 1.1446 free energy = -0.676079918431E+03 energy without entropy= -0.676079918431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1311080E-04 (-0.7295972E-05) number of electron 559.9999985 magnetization augmentation part 35.1696151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.5406 1.2910 1.2910 0.8949 0.8949 free energy = -0.676079931542E+03 energy without entropy= -0.676079931542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) :-0.2193599E-05 (-0.7033117E-06) number of electron 559.9999985 magnetization augmentation part 35.1696151 magnetization free energy = -0.676079933736E+03 energy without entropy= -0.676079933736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6497 2 -35.6497 3 -35.2587 4 -35.2587 5 -35.3621 6 -35.3621 7 -35.3621 8 -35.3621 9 -39.7589 10 -39.8148 11 -39.4277 12 -39.4277 13 -39.1480 14 -39.1480 15 -39.1480 16 -39.1480 17 -95.1653 18 -95.1653 19 -95.1653 20 -95.1653 21 -94.9422 22 -94.9422 23 -94.9422 24 -94.9422 25 -93.9745 26 -93.9745 27 -93.7041 28 -93.7041 29 -93.5029 30 -93.5029 31 -93.5029 32 -93.5029 33 -74.4792 34 -74.4792 35 -74.4792 36 -74.4792 37 -74.6277 38 -74.6277 39 -74.6277 40 -74.6277 41 -74.6732 42 -74.6732 43 -74.6732 44 -74.6732 45 -74.7391 46 -74.7391 47 -74.7391 48 -74.7391 49 -74.6248 50 -74.6248 51 -74.6248 52 -74.6248 53 -74.6056 54 -74.6056 55 -74.6056 56 -74.6056 57 -74.6995 58 -74.6995 59 -74.6995 60 -74.6995 61 -74.2357 62 -74.2357 63 -74.2357 64 -74.2357 65 -76.3050 66 -76.3050 67 -75.8172 68 -75.8172 69 -75.4793 70 -75.4793 71 -75.4793 72 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-.450E-14 -.191E-13 -.107E-13 -.146E-10 0.827E-11 -.563E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27940 0.00000 4.07300 0.023299 0.000000 0.016549 5.61954 0.00000 5.59205 -0.023299 0.000000 -0.016549 3.04377 0.00000 9.01812 -0.000450 0.000000 -0.012841 15.85516 0.00000 0.64693 0.000450 0.000000 0.012841 22.80605 5.11976 8.24015 -0.016624 -0.004488 0.017054 15.76848 5.11976 1.48990 0.016624 -0.004488 -0.017054 5.93068 3.28140 1.45740 0.016624 0.004488 -0.017054 12.96826 3.28140 8.20765 -0.016624 0.004488 0.017054 9.44947 0.00000 4.83253 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.53057 4.20058 4.81628 -0.000000 0.000000 -0.000000 14.36837 4.20058 4.84878 -0.000000 0.000000 -0.000000 19.46783 4.18859 2.43470 -0.012836 -0.080371 0.028111 19.10670 4.18859 7.29535 0.012836 -0.080371 -0.028111 9.26891 4.21257 7.26285 0.012836 0.080371 -0.028111 9.63003 4.21257 2.40220 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9.09617 0.045809 0.000000 0.035238 6.77471 0.00000 0.56888 -0.045809 0.000000 -0.035238 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0799337355 eV energy without entropy= -676.0799337355 energy(sigma->0) = -676.07993374 d Force = 0.1332419E-01[ 0.571E-03, 0.261E-01] d Energy = 0.1307776E-01 0.246E-03 d Force =-0.2411057E+00[-0.261E+00,-0.221E+00] d Ewald = 0.8034390E+01-0.828E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2432032E-01 (-0.4662604E+00) number of electron 559.9999986 magnetization augmentation part 35.1546569 magnetization free energy = -0.676104251860E+03 energy without entropy= -0.676104251860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5939394E-02 (-0.1120866E-01) number of electron 559.9999986 magnetization augmentation part 35.1767064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.676110191254E+03 energy without entropy= -0.676110191254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1436825E-02 (-0.3865384E-03) number of electron 559.9999986 magnetization augmentation part 35.1779969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 1.1044 1.6538 free energy = -0.676108754428E+03 energy without entropy= -0.676108754428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3253118E-03 (-0.2115129E-03) number of electron 559.9999986 magnetization augmentation part 35.1757729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.2308 1.0041 1.0041 free energy = -0.676108429116E+03 energy without entropy= -0.676108429116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6045 total energy-change (2. order) : 0.1953500E-04 (-0.3430074E-04) number of electron 559.9999986 magnetization augmentation part 35.1745485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.4497 1.1026 1.1026 0.8638 free energy = -0.676108409581E+03 energy without entropy= -0.676108409581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.1813154E-05 (-0.8236390E-05) number of electron 559.9999986 magnetization augmentation part 35.1745485 magnetization free energy = -0.676108411395E+03 energy without entropy= -0.676108411395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6525 2 -35.6525 3 -35.2487 4 -35.2487 5 -35.3671 6 -35.3671 7 -35.3671 8 -35.3671 9 -39.7848 10 -39.7777 11 -39.4210 12 -39.4210 13 -39.1434 14 -39.1434 15 -39.1434 16 -39.1434 17 -95.1670 18 -95.1670 19 -95.1670 20 -95.1670 21 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1.3902567 1.8832451 1.7007671 0.0000000 0.0000000 -0.7761651 external PRESSURE = 1.6580896 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1586.40 direct lattice vectors reciprocal lattice vectors 19.666968931 0.000000000 0.062653179 0.050833555 -0.059493952 0.004118644 9.833484465 8.404215654 0.031326589 0.000000000 0.118987903 0.000000000 -0.777442841 0.000000000 9.595436122 -0.000331917 0.000000000 0.104189319 length of vectors 19.667068728 12.935580344 9.626879647 0.078361622 0.118987903 0.104189848 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.149E+03 -.348E-05 0.507E+02 0.148E+03 0.136E-10 -.510E+02 0.123E+01 0.000E+00 0.288E+00 -.104E-01 0.580E-06 0.751E-03 0.149E+03 0.348E-05 -.507E+02 -.148E+03 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-0.071375 0.155048 -0.105300 9.11818 6.57404 6.92131 0.071375 0.155048 0.105300 3.69355 2.14702 3.18793 0.016146 -0.010106 0.010243 15.19597 2.14702 6.47016 -0.016146 -0.010106 -0.010243 25.02946 6.25720 6.50149 -0.016146 0.010106 -0.010243 13.52704 6.25720 3.21926 0.016146 0.010106 0.010243 22.44494 3.36028 2.87543 -0.014899 -0.043229 -0.024450 16.11155 3.36028 6.84531 0.014899 -0.043229 0.024450 6.27807 5.04393 6.81399 0.014899 0.043229 0.024450 12.61146 5.04393 2.84410 -0.014899 0.043229 -0.024450 12.99804 0.00000 7.75135 0.118350 -0.000000 -0.031373 5.89149 0.00000 1.90674 -0.118350 -0.000000 0.031373 12.12309 0.00000 9.09102 0.042371 -0.000000 0.079641 6.76643 0.00000 0.56707 -0.042371 -0.000000 -0.079641 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1084113945 eV energy without entropy= -676.1084113945 energy(sigma->0) = -676.10841139 d Force = 0.2869302E-01[ 0.154E-01, 0.419E-01] d Energy = 0.2847766E-01 0.215E-03 d Force = 0.4037894E+01[ 0.404E+01, 0.404E+01] d Ewald = 0.7132287E+01-0.309E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028478 1 .order -0.028509 -0.042135 -0.014883 (g-gl).g = 0.114E+00 g.g = 0.114E+00 gl.gl = 0.171E+00 g(Force) = 0.112E+00 g(Stress)= 0.220E-02 ortho =-0.668E-03 gamma = 0.66606 trial = 0.36971 opt step = 0.57162 (harmonic = 0.57162) maximal distance =0.01613289 next E = -676.112507 (d E = -0.03257) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2819858E-02 (-0.1391567E+00) number of electron 559.9999987 magnetization augmentation part 35.1663074 magnetization free energy = -0.676111229440E+03 energy without entropy= -0.676111229440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1771633E-02 (-0.3353744E-02) number of electron 559.9999987 magnetization augmentation part 35.1782846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 1.0047 free energy = -0.676113001073E+03 energy without entropy= -0.676113001073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4339587E-03 (-0.1179010E-03) number of electron 559.9999987 magnetization augmentation part 35.1792033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 1.1097 1.6307 free energy = -0.676112567114E+03 energy without entropy= -0.676112567114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1012676E-03 (-0.6159645E-04) number of electron 559.9999987 magnetization augmentation part 35.1779907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2300 1.0054 1.0054 free energy = -0.676112465846E+03 energy without entropy= -0.676112465846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.6431706E-05 (-0.1017708E-04) number of electron 559.9999987 magnetization augmentation part 35.1773475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.4532 1.1049 1.1049 0.8595 free energy = -0.676112459415E+03 energy without entropy= -0.676112459415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.9372379E-06 (-0.2555608E-05) number of electron 559.9999987 magnetization augmentation part 35.1773475 magnetization free energy = -0.676112460352E+03 energy without entropy= -0.676112460352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6553 2 -35.6553 3 -35.2425 4 -35.2425 5 -35.3709 6 -35.3709 7 -35.3709 8 -35.3709 9 -39.8014 10 -39.7551 11 -39.4184 12 -39.4184 13 -39.1410 14 -39.1410 15 -39.1410 16 -39.1410 17 -95.1690 18 -95.1690 19 -95.1690 20 -95.1690 21 -94.9607 22 -94.9607 23 -94.9607 24 -94.9607 25 -93.9548 26 -93.9548 27 -93.6780 28 -93.6780 29 -93.4987 30 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VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1585.91 direct lattice vectors reciprocal lattice vectors 19.662259401 0.000000000 0.061373792 0.050845985 -0.059482143 0.004123014 9.831129700 8.405884146 0.030686896 0.000000000 0.118964285 0.000000000 -0.777872837 0.000000000 9.592911800 -0.000325304 0.000000000 0.104217257 length of vectors 19.662355186 12.934873062 9.624398316 0.078360952 0.118964285 0.104217765 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.149E+03 -.370E-05 0.508E+02 0.148E+03 0.150E-10 -.511E+02 0.122E+01 0.000E+00 0.291E+00 -.678E-02 0.428E-06 0.349E-03 0.149E+03 0.370E-05 -.508E+02 -.148E+03 -.147E-10 0.511E+02 -.122E+01 0.000E+00 -.291E+00 0.678E-02 -.428E-06 -.349E-03 -.153E+03 0.472E-05 0.632E+02 0.152E+03 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2.14769 6.46640 -0.017585 -0.020600 -0.010796 25.02204 6.25820 6.49709 -0.017585 0.020600 -0.010796 13.52461 6.25820 3.21857 0.017585 0.020600 0.010796 22.43908 3.35946 2.87232 0.000833 -0.045956 -0.009774 16.10757 3.35946 6.84334 -0.000833 -0.045956 0.009774 6.27644 5.04642 6.81265 -0.000833 0.045956 0.009774 12.60795 5.04642 2.84164 0.000833 0.045956 -0.009774 12.99469 0.00000 7.74888 0.173060 0.000000 -0.049845 5.88969 0.00000 1.90541 -0.173060 0.000000 0.049845 12.12247 0.00000 9.08821 0.040396 0.000000 0.103411 6.76191 0.00000 0.56607 -0.040396 0.000000 -0.103411 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1124603519 eV energy without entropy= -676.1124603519 energy(sigma->0) = -676.11246035 d Force = 0.4499454E-02[ 0.562E-03, 0.844E-02] d Energy = 0.4048957E-02 0.450E-03 d Force = 0.2206549E+01[ 0.221E+01, 0.221E+01] d Ewald = 0.3894810E+01-0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2791696E-01 (-0.4772644E+00) number of electron 559.9999997 magnetization augmentation part 35.1703305 magnetization free energy = -0.676140376373E+03 energy without entropy= -0.676140376373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.7093636E-02 (-0.9267445E-02) number of electron 559.9999997 magnetization augmentation part 35.1655880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 1.0482 free energy = -0.676147470009E+03 energy without entropy= -0.676147470009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1093966E-02 (-0.2245082E-03) number of electron 559.9999997 magnetization augmentation part 35.1653102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 1.0187 1.9891 free energy = -0.676146376044E+03 energy without entropy= -0.676146376044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.2115301E-03 (-0.1619327E-03) number of electron 559.9999997 magnetization augmentation part 35.1659966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 2.2468 1.0452 1.0452 free energy = -0.676146164514E+03 energy without entropy= -0.676146164514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4584042E-05 (-0.2818482E-04) number of electron 559.9999997 magnetization augmentation part 35.1665056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 2.3270 0.8284 1.1321 1.1321 free energy = -0.676146159930E+03 energy without entropy= -0.676146159930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.4680973E-05 (-0.4293278E-05) number of electron 559.9999997 magnetization augmentation part 35.1665056 magnetization free energy = -0.676146155249E+03 energy without entropy= -0.676146155249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6534 2 -35.6534 3 -35.2427 4 -35.2427 5 -35.3656 6 -35.3656 7 -35.3656 8 -35.3656 9 -39.8083 10 -39.7887 11 -39.4142 12 -39.4142 13 -39.1599 14 -39.1599 15 -39.1599 16 -39.1599 17 -95.1708 18 -95.1708 19 -95.1708 20 -95.1708 21 -94.9762 22 -94.9762 23 -94.9762 24 -94.9762 25 -93.9520 26 -93.9520 27 -93.6709 28 -93.6709 29 -93.4986 30 -93.4986 31 -93.4986 32 -93.4986 33 -74.5158 34 -74.5158 35 -74.5158 36 -74.5158 37 -74.5860 38 -74.5860 39 -74.5860 40 -74.5860 41 -74.6828 42 -74.6828 43 -74.6828 44 -74.6828 45 -74.7794 46 -74.7794 47 -74.7794 48 -74.7794 49 -74.6118 50 -74.6118 51 -74.6118 52 -74.6118 53 -74.6337 54 -74.6336 55 -74.6337 56 -74.6336 57 -74.7286 58 -74.7286 59 -74.7286 60 -74.7286 61 -74.2850 62 -74.2850 63 -74.2850 64 -74.2850 65 -76.2522 66 -76.2522 67 -75.8610 68 -75.8610 69 -75.4715 70 -75.4715 71 -75.4715 72 -75.4715 73 -75.1267 74 -75.1267 75 -75.1267 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26789 0.00000 4.06573 0.041356 -0.000000 0.011344 5.61111 0.00000 5.58187 -0.041356 -0.000000 -0.011344 3.03427 0.00000 9.00677 0.006389 -0.000000 -0.012418 15.84473 0.00000 0.64082 -0.006389 -0.000000 0.012418 22.77822 5.12282 8.22667 -0.010396 0.008713 0.009234 15.76009 5.12282 1.47706 0.010396 0.008713 -0.009234 5.93043 3.28775 1.44899 0.010396 -0.008713 -0.009234 12.94857 3.28775 8.19860 -0.010396 -0.008713 0.009234 9.43950 0.00000 4.82380 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.52467 4.20528 4.80976 0.000000 -0.000000 -0.000000 14.35433 4.20528 4.83783 -0.000000 -0.000000 -0.000000 19.44871 4.19123 2.42650 0.011197 -0.023745 0.039179 19.08960 4.19123 7.27723 -0.011197 -0.023745 -0.039179 9.25995 4.21933 7.24916 -0.011197 0.023745 -0.039179 9.61905 4.21933 2.39843 0.011197 0.023745 0.039179 21.16504 5.59513 5.02362 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20.36698 1.85695 6.29995 -0.018533 -0.025479 0.027835 18.17132 1.85695 3.40379 0.018533 -0.025479 -0.027835 8.34167 6.55361 3.37572 0.018533 0.025479 -0.027835 10.53733 6.55361 6.27188 -0.018533 0.025479 0.027835 18.94563 1.83083 6.96111 0.039100 -0.181781 0.117314 19.59268 1.83083 2.74263 -0.039100 -0.181781 -0.117314 9.76302 6.57973 2.71456 -0.039100 0.181781 -0.117314 9.11598 6.57973 6.93304 0.039100 0.181781 0.117314 3.69409 2.14894 3.18831 0.017154 -0.004186 0.013175 15.18491 2.14894 6.45929 -0.017154 -0.004186 -0.013175 25.01456 6.26163 6.48735 -0.017154 0.004186 -0.013175 13.52374 6.26163 3.21638 0.017154 0.004186 0.013175 22.43446 3.35803 2.86419 0.017246 -0.048509 -0.001975 16.10384 3.35803 6.83955 -0.017246 -0.048509 0.001975 6.27419 5.05253 6.81148 -0.017246 0.048509 0.001975 12.60481 5.05253 2.83612 0.017246 0.048509 -0.001975 12.99414 0.00000 7.74396 0.081068 -0.000000 -0.018574 5.88486 0.00000 1.90364 -0.081068 -0.000000 0.018574 12.12377 0.00000 9.08589 0.025258 -0.000000 0.054332 6.75523 0.00000 0.56170 -0.025258 -0.000000 -0.054332 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1461552486 eV energy without entropy= -676.1461552486 energy(sigma->0) = -676.14615525 d Force = 0.3277609E-01[ 0.271E-01, 0.385E-01] d Energy = 0.3369490E-01-0.919E-03 d Force = 0.3785857E+01[ 0.382E+01, 0.375E+01] d Ewald = 0.1520918E+01 0.226E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033695 1 .order -0.033666 -0.039367 -0.027964 (g-gl).g = 0.108E+00 g.g = 0.109E+00 gl.gl = 0.114E+00 g(Force) = 0.104E+00 g(Stress)= 0.500E-02 ortho = 0.165E-03 gamma = 0.94427 trial = 0.36007 opt step = 1.24307 (harmonic = 1.24307) maximal distance =0.04186912 next E = -676.180414 (d E = -0.06795) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1376074E-02 (-0.2860516E+01) number of electron 560.0000020 magnetization augmentation part 35.1479903 magnetization free energy = -0.676144783855E+03 energy without entropy= -0.676144783855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.4211864E-01 (-0.5519642E-01) number of electron 560.0000020 magnetization augmentation part 35.1385496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 1.0456 free energy = -0.676186902491E+03 energy without entropy= -0.676186902491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.6604773E-02 (-0.1379746E-02) number of electron 560.0000020 magnetization augmentation part 35.1356603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 1.0185 1.9806 free energy = -0.676180297718E+03 energy without entropy= -0.676180297718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1361151E-02 (-0.9438495E-03) number of electron 560.0000020 magnetization augmentation part 35.1366105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.2588 1.0432 1.0432 free energy = -0.676178936567E+03 energy without entropy= -0.676178936567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.1924366E-04 (-0.1675602E-03) number of electron 560.0000020 magnetization augmentation part 35.1381173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 2.3302 1.1293 1.1293 0.8248 free energy = -0.676178917323E+03 energy without entropy= -0.676178917323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.3081360E-04 (-0.2545010E-04) number of electron 560.0000020 magnetization augmentation part 35.1385950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.3199 1.2144 1.2144 1.0237 1.0237 free energy = -0.676178886510E+03 energy without entropy= -0.676178886510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.3491856E-04 (-0.4435957E-05) number of electron 560.0000020 magnetization augmentation part 35.1389083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 2.5854 1.9565 1.1821 0.9153 0.9865 0.9865 free energy = -0.676178851591E+03 energy without entropy= -0.676178851591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) : 0.1563635E-04 (-0.2530410E-05) number of electron 560.0000020 magnetization augmentation part 35.1390058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.5763 1.9895 1.3978 1.0411 1.0411 0.9416 0.9416 free energy = -0.676178835955E+03 energy without entropy= -0.676178835955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4154 total energy-change (2. order) : 0.2101267E-05 (-0.1338533E-05) number of electron 560.0000020 magnetization augmentation part 35.1390058 magnetization free energy = -0.676178833853E+03 energy without entropy= -0.676178833853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6458 2 -35.6458 3 -35.2467 4 -35.2467 5 -35.3492 6 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0.067111 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1788338533 eV energy without entropy= -676.1788338533 energy(sigma->0) = -676.17883385 d Force = 0.3039949E-01[-0.564E-02, 0.664E-01] d Energy = 0.3267860E-01-0.228E-02 d Force = 0.9535788E+01[ 0.973E+01, 0.935E+01] d Ewald = 0.4005585E+01 0.553E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1652325E-01 (-0.1737797E+00) number of electron 560.0000025 magnetization augmentation part 35.1382236 magnetization free energy = -0.676195359206E+03 energy without entropy= -0.676195359206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.2579632E-02 (-0.3433384E-02) number of electron 560.0000025 magnetization augmentation part 35.1347533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 1.0684 free energy = -0.676197938838E+03 energy without entropy= -0.676197938838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3506245E-03 (-0.7836896E-04) number of electron 560.0000025 magnetization augmentation part 35.1351766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 1.0839 1.8087 free energy = -0.676197588214E+03 energy without entropy= -0.676197588214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.5458000E-04 (-0.5176360E-04) number of electron 560.0000025 magnetization augmentation part 35.1360350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.1460 1.0586 1.0586 free energy = -0.676197533634E+03 energy without entropy= -0.676197533634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.3192545E-06 (-0.7328495E-05) number of electron 560.0000025 magnetization augmentation part 35.1360350 magnetization free energy = -0.676197533953E+03 energy without entropy= -0.676197533953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00504 9.73370 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.6231961 -0.0304368 0.5357953 0.0000000 0.0000000 -0.8946081 in kB -0.6289969 -0.0307201 0.5407826 0.0000000 0.0000000 -0.9029354 external PRESSURE = -0.0396448 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1587.40 direct lattice vectors reciprocal lattice vectors 19.649789785 0.000000000 0.039920057 0.050882635 -0.059348835 0.004181218 9.824894892 8.424765207 0.019960028 0.000000000 0.118697670 0.000000000 -0.787828574 0.000000000 9.587349109 -0.000211866 0.000000000 0.104286709 length of vectors 19.649830335 12.942396487 9.619664069 0.078286713 0.118697670 0.104286924 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.26108 0.00000 4.05595 0.044763 0.000000 0.010016 5.60088 0.00000 5.57131 -0.044763 0.000000 -0.010016 3.02208 0.00000 8.99755 0.034160 0.000000 -0.009206 15.83988 0.00000 0.62972 -0.034160 0.000000 0.009206 22.75404 5.12870 8.20918 0.000320 0.019970 0.003056 15.75771 5.12870 1.45801 -0.000320 0.019970 -0.003056 5.93281 3.29606 1.43805 -0.000320 -0.019970 -0.003056 12.92915 3.29606 8.18922 0.000320 -0.019970 0.003056 9.43098 0.00000 4.81363 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51853 4.21238 4.80365 0.000000 0.000000 -0.000000 14.34343 4.21238 4.82361 0.000000 0.000000 -0.000000 19.43560 4.19430 2.41411 0.011199 0.081989 -0.000792 19.07615 4.19430 7.25308 -0.011199 0.081989 0.000792 9.25126 4.23046 7.23312 -0.011199 -0.081989 0.000792 9.61071 4.23046 2.39415 0.011199 -0.081989 -0.000792 21.15301 5.60743 5.00304 -0.013910 0.094053 0.291728 17.35874 5.60743 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1.87098 3.38051 -0.053184 -0.053355 0.018533 8.34687 6.55378 3.36055 -0.053184 0.053355 0.018533 10.51509 6.55378 6.26672 0.053184 0.053355 -0.018533 18.93842 1.82811 6.97858 0.085788 -0.088535 0.005908 19.57333 1.82811 2.68861 -0.085788 -0.088535 -0.005908 9.74843 6.59665 2.66865 -0.085788 0.088535 -0.005908 9.11353 6.59665 6.95862 0.085788 0.088535 0.005908 3.69579 2.15287 3.18965 0.015328 0.033951 0.019066 15.16617 2.15287 6.43762 -0.015328 0.033951 -0.019066 24.99106 6.27189 6.45758 -0.015328 -0.033951 -0.019066 13.52069 6.27189 3.20961 0.015328 -0.033951 0.019066 22.42003 3.35354 2.83933 0.043862 -0.049435 0.012477 16.09172 3.35354 6.82786 -0.043862 -0.049435 -0.012477 6.26682 5.07122 6.80790 -0.043862 0.049435 -0.012477 12.59514 5.07122 2.81937 0.043862 0.049435 0.012477 12.99135 0.00000 7.72927 -0.141358 0.000000 0.056981 5.87061 0.00000 1.89800 0.141358 0.000000 -0.056981 12.12702 0.00000 9.07859 -0.017590 0.000000 -0.078570 6.73494 0.00000 0.54868 0.017590 0.000000 0.078570 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1975339531 eV energy without entropy= -676.1975339531 energy(sigma->0) = -676.19753395 d Force = 0.1830012E-01[ 0.166E-01, 0.200E-01] d Energy = 0.1870010E-01-0.400E-03 d Force = 0.5107732E+00[ 0.517E+00, 0.505E+00] d Ewald =-0.9146946E+00 0.143E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018700 1 .order -0.018710 -0.020528 -0.016893 (g-gl).g = 0.271E+00 g.g = 0.265E+00 gl.gl = 0.109E+00 g(Force) = 0.264E+00 g(Stress)= 0.125E-02 ortho =-0.445E-02 gamma = 2.48270 trial = 0.08075 opt step = 0.32301 (harmonic = 0.45601) maximal distance =0.02722757 next E = -676.236795 (d E = -0.05796) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1393802E-01 (-0.1560526E+01) number of electron 560.0000026 magnetization augmentation part 35.1328944 magnetization free energy = -0.676211471654E+03 energy without entropy= -0.676211471654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2326660E-01 (-0.3083608E-01) number of electron 560.0000026 magnetization augmentation part 35.1236017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 1.0778 free energy = -0.676234738257E+03 energy without entropy= -0.676234738257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3131066E-02 (-0.7101775E-03) number of electron 560.0000026 magnetization augmentation part 35.1234421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 1.0857 1.8060 free energy = -0.676231607191E+03 energy without entropy= -0.676231607191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.4765079E-03 (-0.4584858E-03) number of electron 560.0000026 magnetization augmentation part 35.1256187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 2.1461 1.0650 1.0650 free energy = -0.676231130683E+03 energy without entropy= -0.676231130683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1215089E-04 (-0.6522853E-04) number of electron 560.0000026 magnetization augmentation part 35.1255741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.3903 1.1440 1.1440 0.8489 free energy = -0.676231142834E+03 energy without entropy= -0.676231142834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.6076065E-05 (-0.1096818E-04) number of electron 560.0000026 magnetization augmentation part 35.1259072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.4632 1.0952 1.0952 1.1816 1.1816 free energy = -0.676231148910E+03 energy without entropy= -0.676231148910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) : 0.7927745E-05 (-0.2103671E-05) number of electron 560.0000026 magnetization augmentation part 35.1259072 magnetization free energy = -0.676231140983E+03 energy without entropy= -0.676231140983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6425 2 -35.6425 3 -35.2564 4 -35.2564 5 -35.3636 6 -35.3636 7 -35.3636 8 -35.3636 9 -39.8143 10 -39.9223 11 -39.4097 12 -39.4097 13 -39.2451 14 -39.2451 15 -39.2451 16 -39.2451 17 -95.1902 18 -95.1902 19 -95.1902 20 -95.1902 21 -95.0303 22 -95.0303 23 -95.0303 24 -95.0303 25 -93.9391 26 -93.9391 27 -93.6334 28 -93.6334 29 -93.4918 30 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kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.06 direct lattice vectors reciprocal lattice vectors 19.642976723 0.000000000 0.029783795 0.050902400 -0.059291235 0.004208345 9.821488362 8.432949593 0.014891898 0.000000000 0.118582471 0.000000000 -0.792497708 0.000000000 9.585724053 -0.000158159 0.000000000 0.104308726 length of vectors 19.642999303 12.945133999 9.618428054 0.078257365 0.118582471 0.104308845 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.152E+03 0.461E-05 0.529E+02 0.151E+03 0.569E-11 -.531E+02 0.124E+01 0.000E+00 0.235E+00 -.374E-02 -.149E-05 -.951E-03 0.152E+03 -.461E-05 -.529E+02 -.151E+03 -.580E-11 0.531E+02 -.124E+01 0.000E+00 -.235E+00 0.374E-02 0.149E-05 0.951E-03 -.154E+03 -.388E-05 0.661E+02 0.153E+03 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0.025414 0.019016 15.15406 2.15549 6.42495 -0.011979 0.025414 -0.019016 24.97555 6.27746 6.43984 -0.011979 -0.025414 -0.019016 13.51791 6.27746 3.20545 0.011979 -0.025414 0.019016 22.41069 3.35065 2.82461 -0.007093 -0.035761 -0.010231 16.08276 3.35065 6.82068 0.007093 -0.035761 0.010231 6.26127 5.08230 6.80579 0.007093 0.035761 0.010231 12.58921 5.08230 2.80972 -0.007093 0.035761 -0.010231 12.98700 0.00000 7.72140 -0.144338 -0.000000 0.056428 5.86348 0.00000 1.89411 0.144338 -0.000000 -0.056428 12.12722 0.00000 9.07377 -0.031114 -0.000000 -0.112607 6.72326 0.00000 0.54174 0.031114 -0.000000 0.112607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2311409826 eV energy without entropy= -676.2311409826 energy(sigma->0) = -676.23114098 d Force = 0.3345682E-01[ 0.172E-01, 0.497E-01] d Energy = 0.3360703E-01-0.150E-03 d Force = 0.1591618E+01[ 0.164E+01, 0.154E+01] d Ewald =-0.2681089E+01 0.427E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7863190E-03 (-0.3707389E+00) number of electron 560.0000020 magnetization augmentation part 35.1236339 magnetization free energy = -0.676230362591E+03 energy without entropy= -0.676230362591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.5500833E-02 (-0.7336042E-02) number of electron 560.0000020 magnetization augmentation part 35.1188463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 1.0631 free energy = -0.676235863424E+03 energy without entropy= -0.676235863424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.7520403E-03 (-0.1707329E-03) number of electron 560.0000020 magnetization augmentation part 35.1193407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 1.0884 1.7960 free energy = -0.676235111384E+03 energy without entropy= -0.676235111384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1213893E-03 (-0.1105893E-03) number of electron 560.0000020 magnetization augmentation part 35.1204308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 2.1459 1.0594 1.0594 free energy = -0.676234989995E+03 energy without entropy= -0.676234989995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) :-0.1409775E-05 (-0.1609633E-04) number of electron 560.0000020 magnetization augmentation part 35.1204208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.3937 1.1348 1.1348 0.8562 free energy = -0.676234991405E+03 energy without entropy= -0.676234991405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) :-0.6814516E-06 (-0.2652735E-05) number of electron 560.0000020 magnetization augmentation part 35.1204208 magnetization free energy = -0.676234992086E+03 energy without entropy= -0.676234992086E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6415 2 -35.6415 3 -35.2598 4 -35.2598 5 -35.3695 6 -35.3695 7 -35.3695 8 -35.3695 9 -39.8123 10 -39.9359 11 -39.4137 12 -39.4137 13 -39.2576 14 -39.2576 15 -39.2576 16 -39.2576 17 -95.1960 18 -95.1960 19 -95.1960 20 -95.1960 21 -95.0339 22 -95.0339 23 -95.0339 24 -95.0339 25 -93.9371 26 -93.9371 27 -93.6240 28 -93.6240 29 -93.4909 30 -93.4909 31 -93.4909 32 -93.4909 33 -74.5680 34 -74.5680 35 -74.5680 36 -74.5680 37 -74.6444 38 -74.6444 39 -74.6444 40 -74.6444 41 -74.7189 42 -74.7189 43 -74.7189 44 -74.7189 45 -74.7937 46 -74.7937 47 -74.7937 48 -74.7937 49 -74.7053 50 -74.7053 51 -74.7053 52 -74.7053 53 -74.6824 54 -74.6824 55 -74.6824 56 -74.6824 57 -74.7381 58 -74.7381 59 -74.7381 60 -74.7381 61 -74.3407 62 -74.3407 63 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----------------------------------------------------------------------------------------------- -.108E-10 -.606E-10 0.181E-10 0.366E-12 0.300E-12 0.142E-12 0.346E-13 -.178E-14 -.888E-14 -.143E-10 -.566E-11 0.523E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25420 0.00000 4.04728 0.048128 -0.000000 0.005416 5.59068 0.00000 5.56249 -0.048128 -0.000000 -0.005416 3.01134 0.00000 8.99039 0.044338 -0.000000 -0.011096 15.83354 0.00000 0.61938 -0.044338 -0.000000 0.011096 22.73071 5.13408 8.19360 0.007868 0.029326 0.000632 15.75382 5.13408 1.44101 -0.007868 0.029326 -0.000632 5.93399 3.30286 1.42859 -0.007868 -0.029326 -0.000632 12.91089 3.30286 8.18118 0.007868 -0.029326 0.000632 9.42244 0.00000 4.80489 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51253 4.21847 4.79868 -0.000000 -0.000000 -0.000000 14.33235 4.21847 4.81110 -0.000000 -0.000000 -0.000000 19.42242 4.19806 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0.029273 0.021173 12.58631 5.08771 2.80501 -0.031558 0.029273 -0.021173 12.98488 0.00000 7.71756 -0.145512 -0.000000 0.056022 5.85999 0.00000 1.89221 0.145512 -0.000000 -0.056022 12.12732 0.00000 9.07142 -0.037896 -0.000000 -0.128949 6.71756 0.00000 0.53835 0.037896 -0.000000 0.128949 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2349920861 eV energy without entropy= -676.2349920861 energy(sigma->0) = -676.23499209 d Force = 0.4336723E-02[ 0.266E-03, 0.841E-02] d Energy = 0.3851103E-02 0.486E-03 d Force = 0.8152469E+00[ 0.827E+00, 0.804E+00] d Ewald =-0.1270987E+01 0.209E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.9508941E-02 (-0.6561928E-01) number of electron 560.0000018 magnetization augmentation part 35.1282812 magnetization free energy = -0.676244500345E+03 energy without entropy= -0.676244500345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1144612E-02 (-0.1564125E-02) number of electron 560.0000018 magnetization augmentation part 35.1292510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0025 1.0025 free energy = -0.676245644957E+03 energy without entropy= -0.676245644957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1766595E-03 (-0.3957835E-04) number of electron 560.0000018 magnetization augmentation part 35.1299566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 1.1072 1.9080 free energy = -0.676245468298E+03 energy without entropy= -0.676245468298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.5170856E-04 (-0.2599192E-04) number of electron 560.0000018 magnetization augmentation part 35.1303412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 2.2702 0.9916 0.9916 free energy = -0.676245416589E+03 energy without entropy= -0.676245416589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.4071917E-06 (-0.5158985E-05) number of electron 560.0000018 magnetization augmentation part 35.1303412 magnetization free energy = -0.676245416996E+03 energy without entropy= -0.676245416996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6412 2 -35.6412 3 -35.2570 4 -35.2570 5 -35.3697 6 -35.3697 7 -35.3697 8 -35.3697 9 -39.8136 10 -39.9319 11 -39.4138 12 -39.4138 13 -39.2653 14 -39.2653 15 -39.2653 16 -39.2653 17 -95.2019 18 -95.2019 19 -95.2019 20 -95.2019 21 -95.0309 22 -95.0309 23 -95.0309 24 -95.0309 25 -93.9310 26 -93.9310 27 -93.6195 28 -93.6195 29 -93.4859 30 -93.4859 31 -93.4859 32 -93.4859 33 -74.5718 34 -74.5718 35 -74.5718 36 -74.5718 37 -74.6469 38 -74.6469 39 -74.6469 40 -74.6469 41 -74.7265 42 -74.7265 43 -74.7265 44 -74.7265 45 -74.8015 46 -74.8015 47 -74.8015 48 -74.8015 49 -74.6958 50 -74.6958 51 -74.6958 52 -74.6958 53 -74.6891 54 -74.6891 55 -74.6891 56 -74.6891 57 -74.7380 58 -74.7380 59 -74.7380 60 -74.7380 61 -74.3351 62 -74.3351 63 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----------------------------------------------------------------------------------------------- 0.117E-10 0.121E-10 -.119E-09 0.229E-12 -.578E-13 -.568E-13 0.644E-14 -.178E-14 -.284E-13 0.189E-11 -.550E-11 -.231E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25496 0.00000 4.04561 0.049479 0.000000 0.004566 5.58972 0.00000 5.56116 -0.049479 0.000000 -0.004566 3.01057 0.00000 8.98914 0.042055 0.000000 -0.009873 15.83411 0.00000 0.61763 -0.042055 0.000000 0.009873 22.73056 5.13400 8.19056 0.010787 0.028878 0.002130 15.75478 5.13400 1.43866 -0.010787 0.028878 -0.002130 5.93445 3.30269 1.42744 -0.010787 -0.028878 -0.002130 12.91023 3.30269 8.17933 0.010787 -0.028878 0.002130 9.42234 0.00000 4.80338 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.51217 4.21835 4.79777 0.000000 0.000000 0.000000 14.33250 4.21835 4.80900 0.000000 0.000000 0.000000 19.42324 4.19870 2.39995 0.027931 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-0.020410 0.032384 -0.014390 12.98398 0.00000 7.71587 -0.077924 0.000000 0.033095 5.86070 0.00000 1.89090 0.077924 0.000000 -0.033095 12.12753 0.00000 9.06868 -0.030493 0.000000 -0.073372 6.71715 0.00000 0.53809 0.030493 0.000000 0.073372 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2454169963 eV energy without entropy= -676.2454169963 energy(sigma->0) = -676.24541700 d Force = 0.9902666E-02[ 0.752E-02, 0.123E-01] d Energy = 0.1042491E-01-0.522E-03 d Force =-0.2772597E+01[-0.279E+01,-0.276E+01] d Ewald =-0.2280967E+01-0.492E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010425 1 .order -0.010414 -0.012792 -0.008035 (g-gl).g = 0.448E-01 g.g = 0.843E-01 gl.gl = 0.265E+00 g(Force) = 0.800E-01 g(Stress)= 0.427E-02 ortho =-0.359E-02 gamma = 0.16872 trial = 0.15283 opt step = 0.41099 (harmonic = 0.41099) maximal distance =0.00650363 next E = -676.252192 (d E = -0.01720) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4050608E-02 (-0.1869990E+00) number of electron 560.0000016 magnetization augmentation part 35.1431417 magnetization free energy = -0.676249467197E+03 energy without entropy= -0.676249467197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3260655E-02 (-0.4436947E-02) number of electron 560.0000016 magnetization augmentation part 35.1447213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0059 1.0059 free energy = -0.676252727852E+03 energy without entropy= -0.676252727852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5019689E-03 (-0.1108041E-03) number of electron 560.0000016 magnetization augmentation part 35.1457854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 1.1014 1.9194 free energy = -0.676252225883E+03 energy without entropy= -0.676252225883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1459680E-03 (-0.7339418E-04) number of electron 560.0000016 magnetization augmentation part 35.1463760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.2842 0.9962 0.9962 free energy = -0.676252079915E+03 energy without entropy= -0.676252079915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1778244E-05 (-0.1510964E-04) number of electron 560.0000016 magnetization augmentation part 35.1461572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.4717 1.1160 1.1160 0.8128 free energy = -0.676252081693E+03 energy without entropy= -0.676252081693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) : 0.4128509E-05 (-0.2687638E-05) number of electron 560.0000016 magnetization augmentation part 35.1461572 magnetization free energy = -0.676252077565E+03 energy without entropy= -0.676252077565E+03 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----------------------------------------------------------------------------------------------- -.455E-10 -.113E-09 0.125E-09 0.485E-12 0.423E-12 -.995E-13 -.272E-14 0.178E-14 -.888E-14 0.174E-11 0.843E-11 -.669E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25625 0.00000 4.04278 0.051530 -0.000000 0.003117 5.58809 0.00000 5.55891 -0.051530 -0.000000 -0.003117 3.00926 0.00000 8.98702 0.038389 -0.000000 -0.007758 15.83508 0.00000 0.61468 -0.038389 -0.000000 0.007758 22.73030 5.13387 8.18541 0.015940 0.028368 0.004348 15.75639 5.13387 1.43470 -0.015940 0.028368 -0.004348 5.93521 3.30240 1.42549 -0.015940 -0.028368 -0.004348 12.90912 3.30240 8.17621 0.015940 -0.028368 0.004348 9.42217 0.00000 4.80085 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51158 4.21813 4.79625 0.000000 -0.000000 -0.000000 14.33276 4.21813 4.80545 0.000000 -0.000000 -0.000000 19.42464 4.19977 2.39543 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0.037577 0.003317 12.58647 5.08964 2.79918 -0.001872 0.037577 -0.003317 12.98245 0.00000 7.71302 0.040338 -0.000000 -0.007444 5.86189 0.00000 1.88868 -0.040338 -0.000000 0.007444 12.12787 0.00000 9.06405 -0.017659 -0.000000 0.023670 6.71646 0.00000 0.53764 0.017659 -0.000000 -0.023670 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2520775647 eV energy without entropy= -676.2520775647 energy(sigma->0) = -676.25207756 d Force = 0.5765212E-02[-0.117E-02, 0.127E-01] d Energy = 0.6660568E-02-0.895E-03 d Force =-0.4759989E+01[-0.481E+01,-0.471E+01] d Ewald =-0.3929179E+01-0.831E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.7805018E-02 (-0.3791661E-01) number of electron 560.0000014 magnetization augmentation part 35.1510948 magnetization free energy = -0.676259886711E+03 energy without entropy= -0.676259886711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3174131E-03 (-0.8374572E-03) number of electron 560.0000014 magnetization augmentation part 35.1448759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 1.1087 free energy = -0.676260204125E+03 energy without entropy= -0.676260204125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1588718E-03 (-0.2799140E-04) number of electron 560.0000014 magnetization augmentation part 35.1436719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 1.0779 1.9065 free energy = -0.676260045253E+03 energy without entropy= -0.676260045253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.4489264E-04 (-0.1268752E-04) number of electron 560.0000014 magnetization augmentation part 35.1448119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 2.2728 1.0160 1.0160 free energy = -0.676260000360E+03 energy without entropy= -0.676260000360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) : 0.2761903E-05 (-0.2006213E-05) number of electron 560.0000014 magnetization augmentation part 35.1448119 magnetization free energy = -0.676259997598E+03 energy without entropy= -0.676259997598E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6426 2 -35.6426 3 -35.2531 4 -35.2531 5 -35.3679 6 -35.3679 7 -35.3679 8 -35.3679 9 -39.8183 10 -39.9326 11 -39.4165 12 -39.4165 13 -39.2810 14 -39.2810 15 -39.2810 16 -39.2810 17 -95.2144 18 -95.2144 19 -95.2144 20 -95.2144 21 -95.0258 22 -95.0258 23 -95.0258 24 -95.0258 25 -93.9214 26 -93.9214 27 -93.6091 28 -93.6091 29 -93.4788 30 -93.4788 31 -93.4788 32 -93.4788 33 -74.5747 34 -74.5747 35 -74.5747 36 -74.5747 37 -74.6575 38 -74.6575 39 -74.6575 40 -74.6575 41 -74.7336 42 -74.7336 43 -74.7336 44 -74.7336 45 -74.8180 46 -74.8180 47 -74.8180 48 -74.8180 49 -74.6870 50 -74.6870 51 -74.6870 52 -74.6870 53 -74.6971 54 -74.6971 55 -74.6971 56 -74.6971 57 -74.7439 58 -74.7439 59 -74.7439 60 -74.7439 61 -74.3232 62 -74.3232 63 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----------------------------------------------------------------------------------------------- -.825E-10 -.996E-10 0.801E-10 -.142E-13 -.422E-12 -.369E-12 0.794E-14 0.115E-13 0.142E-13 0.172E-10 0.672E-11 0.243E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25924 0.00000 4.04010 0.049424 0.000000 0.003399 5.58714 0.00000 5.55777 -0.049424 0.000000 -0.003399 3.00830 0.00000 8.98670 0.037716 0.000000 -0.007493 15.83809 0.00000 0.61118 -0.037716 0.000000 0.007493 22.73351 5.13365 8.18083 0.015921 0.027067 0.003743 15.75975 5.13365 1.43076 -0.015921 0.027067 -0.003743 5.93631 3.30172 1.42390 -0.015921 -0.027067 -0.003743 12.91007 3.30172 8.17397 0.015921 -0.027067 0.003743 9.42319 0.00000 4.79894 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51147 4.21769 4.79551 -0.000000 0.000000 0.000000 14.33491 4.21769 4.80237 -0.000000 0.000000 0.000000 19.42888 4.20072 2.39034 0.020093 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-0.006660 0.035991 -0.007701 12.98355 0.00000 7.71072 0.042142 0.000000 -0.008408 5.86283 0.00000 1.88716 -0.042142 0.000000 0.008408 12.12881 0.00000 9.06162 -0.017703 0.000000 0.021546 6.71757 0.00000 0.53626 0.017703 0.000000 -0.021546 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2599975983 eV energy without entropy= -676.2599975983 energy(sigma->0) = -676.25999760 d Force = 0.6219130E-02[ 0.559E-02, 0.685E-02] d Energy = 0.7920034E-02-0.170E-02 d Force =-0.1715338E+00[-0.175E+00,-0.168E+00] d Ewald =-0.1131232E+01 0.960E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007920 1 .order -0.007898 -0.008639 -0.007157 (g-gl).g = 0.444E-01 g.g = 0.428E-01 gl.gl = 0.843E-01 g(Force) = 0.359E-01 g(Stress)= 0.689E-02 ortho =-0.100E-02 gamma = 0.52651 trial = 0.20447 opt step = 0.81786 (harmonic = 1.19212) maximal distance =0.00870343 next E = -676.277261 (d E = -0.02518) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1390055E-01 (-0.3408139E+00) number of electron 560.0000011 magnetization augmentation part 35.1609178 magnetization free energy = -0.676273900911E+03 energy without entropy= -0.676273900911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2760221E-02 (-0.7438147E-02) number of electron 560.0000011 magnetization augmentation part 35.1425160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 1.1097 free energy = -0.676276661132E+03 energy without entropy= -0.676276661132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1429347E-02 (-0.2507297E-03) number of electron 560.0000011 magnetization augmentation part 35.1385907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 1.0795 1.9109 free energy = -0.676275231785E+03 energy without entropy= -0.676275231785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.3827710E-03 (-0.1142021E-03) number of electron 560.0000011 magnetization augmentation part 35.1418888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 2.2799 1.0170 1.0170 free energy = -0.676274849014E+03 energy without entropy= -0.676274849014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.9443931E-05 (-0.1881560E-04) number of electron 560.0000011 magnetization augmentation part 35.1428207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.3600 1.1394 1.1394 0.8698 free energy = -0.676274839570E+03 energy without entropy= -0.676274839570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) : 0.5248534E-05 (-0.3330689E-05) number of electron 560.0000011 magnetization augmentation part 35.1428207 magnetization free energy = -0.676274834322E+03 energy without entropy= -0.676274834322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6500 2 -35.6500 3 -35.2684 4 -35.2684 5 -35.3673 6 -35.3673 7 -35.3673 8 -35.3673 9 -39.8150 10 -39.9666 11 -39.4227 12 -39.4227 13 -39.2843 14 -39.2843 15 -39.2843 16 -39.2843 17 -95.2201 18 -95.2201 19 -95.2201 20 -95.2201 21 -95.0284 22 -95.0284 23 -95.0284 24 -95.0284 25 -93.9264 26 -93.9264 27 -93.6042 28 -93.6042 29 -93.4821 30 -93.4821 31 -93.4821 32 -93.4821 33 -74.5717 34 -74.5717 35 -74.5717 36 -74.5717 37 -74.6744 38 -74.6744 39 -74.6744 40 -74.6744 41 -74.7129 42 -74.7129 43 -74.7129 44 -74.7129 45 -74.8198 46 -74.8198 47 -74.8198 48 -74.8198 49 -74.7107 50 -74.7107 51 -74.7107 52 -74.7107 53 -74.6902 54 -74.6902 55 -74.6902 56 -74.6902 57 -74.7593 58 -74.7593 59 -74.7593 60 -74.7593 61 -74.3220 62 -74.3220 63 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0.020398 12.59462 5.09142 2.78660 -0.021283 0.030969 -0.020398 12.98684 0.00000 7.70381 0.047601 -0.000000 -0.011524 5.86567 0.00000 1.88260 -0.047601 -0.000000 0.011524 12.13162 0.00000 9.05430 -0.017862 -0.000000 0.016782 6.72089 0.00000 0.53212 0.017862 -0.000000 -0.016782 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2748343216 eV energy without entropy= -676.2748343216 energy(sigma->0) = -676.27483432 d Force = 0.1115717E-01[ 0.555E-02, 0.168E-01] d Energy = 0.1483672E-01-0.368E-02 d Force =-0.5608971E+00[-0.593E+00,-0.529E+00] d Ewald =-0.3441708E+01 0.288E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1364189E-01 (-0.1362327E+01) number of electron 560.0000009 magnetization augmentation part 35.1747209 magnetization free energy = -0.676261197680E+03 energy without entropy= -0.676261197680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1087521E-01 (-0.2935644E-01) number of electron 560.0000009 magnetization augmentation part 35.1386914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 1.1087 free energy = -0.676272072892E+03 energy without entropy= -0.676272072892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5702448E-02 (-0.1009099E-02) number of electron 560.0000009 magnetization augmentation part 35.1296065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 1.0835 1.9109 free energy = -0.676266370444E+03 energy without entropy= -0.676266370444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1519122E-02 (-0.4442833E-03) number of electron 560.0000009 magnetization augmentation part 35.1359844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 2.2833 1.0122 1.0122 free energy = -0.676264851322E+03 energy without entropy= -0.676264851322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) : 0.2250783E-04 (-0.7477167E-04) number of electron 560.0000009 magnetization augmentation part 35.1378546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.3640 1.1439 1.1439 0.8689 free energy = -0.676264828814E+03 energy without entropy= -0.676264828814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1468195E-04 (-0.1390944E-04) number of electron 560.0000009 magnetization augmentation part 35.1377049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.4059 1.3161 1.3161 0.9389 0.9389 free energy = -0.676264814133E+03 energy without entropy= -0.676264814133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4154 total energy-change (2. order) : 0.1114353E-04 (-0.1811655E-05) number of electron 560.0000009 magnetization augmentation part 35.1378667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.4819 2.1837 1.1732 1.0189 0.9744 0.9744 free energy = -0.676264802989E+03 energy without entropy= -0.676264802989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3720 total energy-change (2. order) : 0.4166686E-05 (-0.1243758E-05) number of electron 560.0000009 magnetization augmentation part 35.1378667 magnetization free energy = -0.676264798822E+03 energy without entropy= -0.676264798822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6657 2 -35.6657 3 -35.3014 4 -35.3014 5 -35.3662 6 -35.3662 7 -35.3662 8 -35.3662 9 -39.8076 10 -40.0362 11 -39.4337 12 -39.4337 13 -39.2903 14 -39.2903 15 -39.2903 16 -39.2903 17 -95.2309 18 -95.2309 19 -95.2309 20 -95.2309 21 -95.0345 22 -95.0345 23 -95.0345 24 -95.0345 25 -93.9359 26 -93.9359 27 -93.5945 28 -93.5945 29 -93.4899 30 -93.4899 31 -93.4899 32 -93.4899 33 -74.5683 34 -74.5683 35 -74.5683 36 -74.5683 37 -74.7103 38 -74.7103 39 -74.7103 40 -74.7103 41 -74.6701 42 -74.6701 43 -74.6701 44 -74.6701 45 -74.8239 46 -74.8239 47 -74.8239 48 -74.8239 49 -74.7615 50 -74.7615 51 -74.7615 52 -74.7615 53 -74.6749 54 -74.6749 55 -74.6749 56 -74.6749 57 -74.7861 58 -74.7861 59 -74.7861 60 -74.7861 61 -74.3190 62 -74.3190 63 -74.3190 64 -74.3190 65 -76.2126 66 -76.2126 67 -75.9694 68 -75.9694 69 -75.4998 70 -75.4998 71 -75.4998 72 -75.4998 73 -75.2081 74 -75.2081 75 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28625 0.00000 4.01595 0.028932 -0.000000 0.005384 5.57855 0.00000 5.54753 -0.028932 -0.000000 -0.005384 2.99967 0.00000 8.98384 0.031592 -0.000000 -0.004797 15.86513 0.00000 0.57965 -0.031592 -0.000000 0.004797 22.76238 5.13172 8.13962 0.016335 0.016186 -0.002313 15.78996 5.13172 1.39536 -0.016335 0.016186 0.002313 5.94619 3.29560 1.40961 -0.016335 -0.016186 0.002313 12.91861 3.29560 8.15387 0.016335 -0.016186 -0.002313 9.43240 0.00000 4.78174 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51051 4.21366 4.78887 0.000000 -0.000000 0.000000 14.35428 4.21366 4.77462 0.000000 -0.000000 0.000000 19.46698 4.20927 2.34443 -0.025533 -0.148108 0.042085 19.08536 4.20927 7.19055 0.025533 -0.148108 -0.042085 9.24159 4.21805 7.20480 0.025533 0.148108 -0.042085 9.62321 4.21805 2.35868 -0.025533 0.148108 0.042085 21.18356 5.61541 4.93209 -0.172137 0.102669 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6.72754 0.00000 0.52383 0.018264 -0.000000 -0.006490 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2647988223 eV energy without entropy= -676.2647988223 energy(sigma->0) = -676.26479882 d Force =-0.1131212E-01[-0.337E-01, 0.111E-01] d Energy =-0.1003550E-01-0.128E-02 d Force =-0.1321540E+01[-0.145E+01,-0.120E+01] d Ewald =-0.7093717E+01 0.577E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1063059E-01 (-0.6450760E+00) number of electron 560.0000010 magnetization augmentation part 35.1178906 magnetization free energy = -0.676275433581E+03 energy without entropy= -0.676275433581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5298861E-02 (-0.1438957E-01) number of electron 560.0000010 magnetization augmentation part 35.1438480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 1.1138 free energy = -0.676280732442E+03 energy without entropy= -0.676280732442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2709826E-02 (-0.4771806E-03) number of electron 560.0000010 magnetization augmentation part 35.1474248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 1.0680 1.9311 free energy = -0.676278022616E+03 energy without entropy= -0.676278022616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.6778555E-03 (-0.2256309E-03) number of electron 560.0000010 magnetization augmentation part 35.1427547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.2490 1.0033 1.0033 free energy = -0.676277344761E+03 energy without entropy= -0.676277344761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) :-0.3152738E-05 (-0.3509698E-04) number of electron 560.0000010 magnetization augmentation part 35.1415391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.3285 1.1234 1.1234 0.8701 free energy = -0.676277347913E+03 energy without entropy= -0.676277347913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1861852E-05 (-0.6293297E-05) number of electron 560.0000010 magnetization augmentation part 35.1415391 magnetization free energy = -0.676277349775E+03 energy without entropy= -0.676277349775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6560 2 -35.6560 3 -35.2817 4 -35.2817 5 -35.3668 6 -35.3668 7 -35.3668 8 -35.3668 9 -39.8130 10 -39.9897 11 -39.4242 12 -39.4242 13 -39.2862 14 -39.2862 15 -39.2862 16 -39.2862 17 -95.2230 18 -95.2230 19 -95.2230 20 -95.2230 21 -95.0313 22 -95.0313 23 -95.0313 24 -95.0313 25 -93.9282 26 -93.9282 27 -93.6003 28 -93.6003 29 -93.4862 30 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kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.97 direct lattice vectors reciprocal lattice vectors 19.668876971 0.000000000 -0.009123344 0.050843742 -0.059304843 0.004308579 9.834438485 8.431014692 -0.004561672 0.000000000 0.118609685 0.000000000 -0.812535861 0.000000000 9.588395483 0.000048378 0.000000000 0.104296836 length of vectors 19.668879087 12.953694834 9.622761686 0.078234994 0.118609685 0.104296847 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.151E+03 0.763E-05 0.541E+02 0.150E+03 -.490E-11 -.543E+02 0.119E+01 0.678E-20 0.218E+00 0.132E-02 0.186E-07 0.811E-02 0.151E+03 -.763E-05 -.541E+02 -.150E+03 0.404E-11 0.543E+02 -.119E+01 -.678E-20 -.218E+00 -.132E-02 -.186E-07 -.811E-02 -.153E+03 -.624E-05 0.671E+02 0.152E+03 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6.39000 -0.001895 0.033567 -0.014145 24.98994 6.27822 6.38544 -0.001895 -0.033567 -0.014145 13.53528 6.27822 3.18471 0.001895 -0.033567 0.014145 22.43287 3.33877 2.77617 -0.029490 -0.028306 -0.027412 16.09235 3.33877 6.79398 0.029490 -0.028306 0.027412 6.25791 5.09224 6.79854 0.029490 0.028306 0.027412 12.59843 5.09224 2.78073 -0.029490 0.028306 -0.027412 12.98889 0.00000 7.69951 0.051584 0.000000 -0.014111 5.86745 0.00000 1.87976 -0.051584 0.000000 0.014111 12.13338 0.00000 9.04973 -0.017921 0.000000 0.013088 6.72296 0.00000 0.52954 0.017921 0.000000 -0.013088 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2773497752 eV energy without entropy= -676.2773497752 energy(sigma->0) = -676.27734978 d Force = 0.1271928E-01[ 0.219E-02, 0.232E-01] d Energy = 0.1255095E-01 0.168E-03 d Force = 0.9111301E+00[ 0.852E+00, 0.970E+00] d Ewald = 0.4900603E+01-0.399E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.6253143E-02 (-0.3271948E-01) number of electron 560.0000010 magnetization augmentation part 35.1446000 magnetization free energy = -0.676283601056E+03 energy without entropy= -0.676283601056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3038555E-03 (-0.7127773E-03) number of electron 560.0000010 magnetization augmentation part 35.1391273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 1.1998 free energy = -0.676283904912E+03 energy without entropy= -0.676283904912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1366057E-03 (-0.2540212E-04) number of electron 560.0000010 magnetization augmentation part 35.1384444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 1.0842 1.8232 free energy = -0.676283768306E+03 energy without entropy= -0.676283768306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3117251E-04 (-0.1028211E-04) number of electron 560.0000010 magnetization augmentation part 35.1393562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 2.1523 1.0584 1.0584 free energy = -0.676283737134E+03 energy without entropy= -0.676283737134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4247 total energy-change (2. order) : 0.3247296E-05 (-0.1187211E-05) number of electron 560.0000010 magnetization augmentation part 35.1393562 magnetization free energy = -0.676283733886E+03 energy without entropy= -0.676283733886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6571 2 -35.6571 3 -35.2829 4 -35.2829 5 -35.3699 6 -35.3699 7 -35.3699 8 -35.3699 9 -39.8134 10 -39.9846 11 -39.4250 12 -39.4250 13 -39.2877 14 -39.2877 15 -39.2877 16 -39.2877 17 -95.2217 18 -95.2217 19 -95.2217 20 -95.2217 21 -95.0315 22 -95.0315 23 -95.0315 24 -95.0315 25 -93.9298 26 -93.9298 27 -93.6004 28 -93.6004 29 -93.4904 30 -93.4904 31 -93.4904 32 -93.4904 33 -74.5758 34 -74.5759 35 -74.5758 36 -74.5759 37 -74.6784 38 -74.6784 39 -74.6784 40 -74.6784 41 -74.7050 42 -74.7050 43 -74.7050 44 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-0.029279 -0.022547 16.09507 3.33748 6.79165 0.022463 -0.029279 0.022547 6.25834 5.09253 6.79809 0.022463 0.029279 0.022547 12.60057 5.09253 2.77810 -0.022463 0.029279 -0.022547 12.99062 0.00000 7.69759 0.035794 0.000000 -0.010093 5.86829 0.00000 1.87860 -0.035794 0.000000 0.010093 12.13466 0.00000 9.04781 -0.020543 0.000000 0.001169 6.72425 0.00000 0.52838 0.020543 0.000000 -0.001169 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2837338864 eV energy without entropy= -676.2837338864 energy(sigma->0) = -676.28373389 d Force = 0.5901917E-02[ 0.534E-02, 0.646E-02] d Energy = 0.6384111E-02-0.482E-03 d Force =-0.6926626E+00[-0.695E+00,-0.690E+00] d Ewald =-0.1425825E+01 0.733E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006384 1 .order -0.006376 -0.006972 -0.005780 (g-gl).g = 0.860E-01 g.g = 0.863E-01 gl.gl = 0.428E-01 g(Force) = 0.849E-01 g(Stress)= 0.147E-02 ortho =-0.176E-03 gamma = 2.00958 trial = 0.08108 opt step = 0.32431 (harmonic = 0.47392) maximal distance =0.00798024 next E = -676.297727 (d E = -0.02038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1067726E-01 (-0.2950108E+00) number of electron 560.0000009 magnetization augmentation part 35.1488706 magnetization free energy = -0.676294414397E+03 energy without entropy= -0.676294414397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.2775499E-02 (-0.6427738E-02) number of electron 560.0000009 magnetization augmentation part 35.1329676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 1.1895 free energy = -0.676297189895E+03 energy without entropy= -0.676297189895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1232313E-02 (-0.2302104E-03) number of electron 560.0000009 magnetization augmentation part 35.1305943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 1.0876 1.8131 free energy = -0.676295957582E+03 energy without entropy= -0.676295957582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.2906096E-03 (-0.9171124E-04) number of electron 560.0000009 magnetization augmentation part 35.1333159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.1536 1.0544 1.0544 free energy = -0.676295666972E+03 energy without entropy= -0.676295666972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.2266985E-04 (-0.1316249E-04) number of electron 560.0000009 magnetization augmentation part 35.1337121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.3357 1.1910 1.1910 0.8362 free energy = -0.676295644302E+03 energy without entropy= -0.676295644302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) : 0.8037299E-05 (-0.2612854E-05) number of electron 560.0000009 magnetization augmentation part 35.1337121 magnetization free energy = -0.676295636265E+03 energy without entropy= -0.676295636265E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6633 2 -35.6633 3 -35.2932 4 -35.2932 5 -35.3806 6 -35.3806 7 -35.3806 8 -35.3806 9 -39.8138 10 -39.9700 11 -39.4238 12 -39.4237 13 -39.2916 14 -39.2916 15 -39.2916 16 -39.2916 17 -95.2174 18 -95.2174 19 -95.2174 20 -95.2174 21 -95.0343 22 -95.0343 23 -95.0343 24 -95.0343 25 -93.9328 26 -93.9328 27 -93.5995 28 -93.5995 29 -93.5065 30 -93.5065 31 -93.5065 32 -93.5065 33 -74.5886 34 -74.5886 35 -74.5886 36 -74.5886 37 -74.6560 38 -74.6560 39 -74.6560 40 -74.6560 41 -74.7222 42 -74.7222 43 -74.7222 44 -74.7222 45 -74.8171 46 -74.8171 47 -74.8171 48 -74.8171 49 -74.6988 50 -74.6988 51 -74.6988 52 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0.343E+01 0.169E-12 -.871E+02 0.312E+00 0.000E+00 0.809E+01 0.106E-02 0.271E-07 -.872E-03 ----------------------------------------------------------------------------------------------- -.164E-09 -.674E-10 -.238E-09 0.426E-12 -.195E-12 0.711E-13 -.196E-13 -.222E-14 -.231E-13 0.523E-12 -.812E-11 0.116E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28667 0.00000 4.01849 0.027986 -0.000000 0.009595 5.57994 0.00000 5.54847 -0.027986 -0.000000 -0.009595 3.00169 0.00000 8.98394 0.015865 -0.000000 -0.002783 15.86492 0.00000 0.58301 -0.015865 -0.000000 0.002783 22.76413 5.13156 8.14383 0.020616 0.018100 -0.006213 15.78969 5.13156 1.39901 -0.020616 0.018100 0.006213 5.94608 3.29546 1.41107 -0.020616 -0.018100 0.006213 12.92053 3.29546 8.15589 0.020616 -0.018100 -0.006213 9.43331 0.00000 4.78348 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51150 4.21351 4.78951 0.000000 -0.000000 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16.10324 3.33361 6.78467 0.000398 -0.032850 0.006762 6.25963 5.09341 6.79673 0.000398 0.032850 0.006762 12.60698 5.09341 2.77023 -0.000398 0.032850 -0.006762 12.99578 0.00000 7.69185 -0.010672 -0.000000 0.000799 5.87083 0.00000 1.87511 0.010672 -0.000000 -0.000799 12.13850 0.00000 9.04204 -0.028277 -0.000000 -0.035310 6.72811 0.00000 0.52491 0.028277 -0.000000 0.035310 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2956362651 eV energy without entropy= -676.2956362651 energy(sigma->0) = -676.29563627 d Force = 0.1093500E-01[ 0.584E-02, 0.160E-01] d Energy = 0.1190238E-01-0.967E-03 d Force =-0.2116652E+01[-0.214E+01,-0.209E+01] d Ewald =-0.4309997E+01 0.219E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1417556E-01 (-0.1180781E+01) number of electron 560.0000005 magnetization augmentation part 35.1528603 magnetization free energy = -0.676281468746E+03 energy without entropy= -0.676281468746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1103230E-01 (-0.2553634E-01) number of electron 560.0000005 magnetization augmentation part 35.1215199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1970 1.1970 free energy = -0.676292501044E+03 energy without entropy= -0.676292501044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4944705E-02 (-0.9519724E-03) number of electron 560.0000005 magnetization augmentation part 35.1156198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 1.0951 1.7925 free energy = -0.676287556340E+03 energy without entropy= -0.676287556340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1143044E-02 (-0.3576428E-03) number of electron 560.0000005 magnetization augmentation part 35.1210130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 2.1391 1.0549 1.0549 free energy = -0.676286413296E+03 energy without entropy= -0.676286413296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.8552715E-04 (-0.5270682E-04) number of electron 560.0000005 magnetization augmentation part 35.1217404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.3388 1.1949 1.1949 0.8374 free energy = -0.676286327768E+03 energy without entropy= -0.676286327768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2745869E-04 (-0.1161751E-04) number of electron 560.0000005 magnetization augmentation part 35.1218461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.3669 1.2928 1.2928 0.9611 0.9611 free energy = -0.676286300310E+03 energy without entropy= -0.676286300310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) : 0.1941239E-04 (-0.2020856E-05) number of electron 560.0000005 magnetization augmentation part 35.1219728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 2.3296 2.3296 1.0147 1.0147 1.0087 1.0087 free energy = -0.676286280897E+03 energy without entropy= -0.676286280897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4061 total energy-change (2. order) : 0.9986979E-05 (-0.1440731E-05) number of electron 560.0000005 magnetization augmentation part 35.1219728 magnetization free energy = -0.676286270910E+03 energy without entropy= -0.676286270910E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6763 2 -35.6763 3 -35.3161 4 -35.3161 5 -35.4041 6 -35.4041 7 -35.4041 8 -35.4041 9 -39.8143 10 -39.9383 11 -39.4191 12 -39.4191 13 -39.2988 14 -39.2988 15 -39.2988 16 -39.2988 17 -95.2087 18 -95.2087 19 -95.2087 20 -95.2087 21 -95.0396 22 -95.0396 23 -95.0396 24 -95.0396 25 -93.9374 26 -93.9374 27 -93.5956 28 -93.5956 29 -93.5411 30 -93.5411 31 -93.5411 32 -93.5411 33 -74.6157 34 -74.6157 35 -74.6157 36 -74.6157 37 -74.6127 38 -74.6127 39 -74.6127 40 -74.6127 41 -74.7553 42 -74.7553 43 -74.7553 44 -74.7553 45 -74.8121 46 -74.8121 47 -74.8121 48 -74.8121 49 -74.6582 50 -74.6582 51 -74.6582 52 -74.6582 53 -74.6760 54 -74.6760 55 -74.6760 56 -74.6760 57 -74.7500 58 -74.7500 59 -74.7500 60 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----------------------------------------------------------------------------------------------- -.683E-11 -.128E-09 -.291E-09 0.697E-12 0.424E-12 -.426E-12 -.480E-13 -.733E-14 0.888E-14 -.851E-12 0.856E-11 0.637E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30590 0.00000 4.00566 0.013683 -0.000000 0.017452 5.57611 0.00000 5.54282 -0.013683 -0.000000 -0.017452 2.99879 0.00000 8.98212 -0.011706 -0.000000 0.001733 15.88322 0.00000 0.56636 0.011706 -0.000000 -0.001733 22.78664 5.12999 8.12176 0.027207 0.013404 -0.016453 15.81008 5.12999 1.38011 -0.027207 0.013404 0.016453 5.95273 3.29104 1.40342 -0.027207 -0.013404 0.016453 12.92929 3.29104 8.14506 0.027207 -0.013404 -0.016453 9.44101 0.00000 4.77424 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51233 4.21052 4.78589 0.000000 -0.000000 -0.000000 14.36969 4.21052 4.76259 0.000000 -0.000000 -0.000000 19.49277 4.20944 2.32482 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0.039975 -0.025321 12.61980 5.09515 2.75448 0.043657 0.039975 0.025321 13.00612 0.00000 7.68035 -0.101390 -0.000000 0.020897 5.87590 0.00000 1.86813 0.101390 -0.000000 -0.020897 12.14617 0.00000 9.03051 -0.043666 -0.000000 -0.107793 6.73584 0.00000 0.51797 0.043666 -0.000000 0.107793 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2862709104 eV energy without entropy= -676.2862709104 energy(sigma->0) = -676.28627091 d Force =-0.9181949E-02[-0.300E-01, 0.117E-01] d Energy =-0.9365355E-02 0.183E-03 d Force =-0.4402053E+01[-0.451E+01,-0.430E+01] d Ewald =-0.8765396E+01 0.436E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.8482861E-02 (-0.5967118E+00) number of electron 560.0000008 magnetization augmentation part 35.1105516 magnetization free energy = -0.676294763759E+03 energy without entropy= -0.676294763759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.5795366E-02 (-0.1335511E-01) number of electron 560.0000008 magnetization augmentation part 35.1335054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 1.1734 free energy = -0.676300559125E+03 energy without entropy= -0.676300559125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2474747E-02 (-0.4703707E-03) number of electron 560.0000008 magnetization augmentation part 35.1351045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 1.0774 1.8104 free energy = -0.676298084378E+03 energy without entropy= -0.676298084378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5632851E-03 (-0.1976952E-03) number of electron 560.0000008 magnetization augmentation part 35.1312517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 2.1381 1.0436 1.0436 free energy = -0.676297521093E+03 energy without entropy= -0.676297521093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.2713923E-04 (-0.2793511E-04) number of electron 560.0000008 magnetization augmentation part 35.1306962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.3314 1.1699 1.1699 0.8414 free energy = -0.676297493953E+03 energy without entropy= -0.676297493953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.4234149E-05 (-0.5742812E-05) number of electron 560.0000008 magnetization augmentation part 35.1306962 magnetization free energy = -0.676297489719E+03 energy without entropy= -0.676297489719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6679 2 -35.6679 3 -35.3024 4 -35.3024 5 -35.3903 6 -35.3903 7 -35.3903 8 -35.3903 9 -39.8137 10 -39.9570 11 -39.4198 12 -39.4198 13 -39.2931 14 -39.2931 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2974897193 eV energy without entropy= -676.2974897193 energy(sigma->0) = -676.29748972 d Force = 0.1087296E-01[ 0.427E-03, 0.213E-01] d Energy = 0.1121881E-01-0.346E-03 d Force = 0.3115888E+01[ 0.306E+01, 0.317E+01] d Ewald = 0.6235928E+01-0.312E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4915929E-02 (-0.3065846E-01) number of electron 560.0000008 magnetization augmentation part 35.1326345 magnetization free energy = -0.676302409883E+03 energy without entropy= -0.676302409883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3810140E-03 (-0.6813285E-03) number of electron 560.0000008 magnetization augmentation part 35.1329682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 1.1237 free energy = -0.676302790897E+03 energy without entropy= -0.676302790897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1224845E-03 (-0.2463464E-04) number of electron 560.0000008 magnetization augmentation part 35.1343344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 1.0424 2.0465 free energy = -0.676302668412E+03 energy without entropy= -0.676302668412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3134093E-04 (-0.1192167E-04) number of electron 560.0000008 magnetization augmentation part 35.1346480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 2.3232 0.9733 0.9733 free energy = -0.676302637071E+03 energy without entropy= -0.676302637071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4495 total energy-change (2. order) : 0.1264838E-05 (-0.1940704E-05) number of electron 560.0000008 magnetization augmentation part 35.1346480 magnetization free energy = -0.676302635806E+03 energy without entropy= -0.676302635806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.29394 0.00000 4.01290 0.021263 -0.000000 0.012358 5.57760 0.00000 5.54593 -0.021263 -0.000000 -0.012358 3.00012 0.00000 8.98319 0.007756 -0.000000 -0.000731 15.87142 0.00000 0.57565 -0.007756 -0.000000 0.000731 22.77199 5.13043 8.13402 0.022239 0.015663 -0.009506 15.79696 5.13043 1.39076 -0.022239 0.015663 0.009506 5.94826 3.29308 1.40778 -0.022239 -0.015663 0.009506 12.92328 3.29308 8.15105 0.022239 -0.015663 -0.009506 9.43577 0.00000 4.77942 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51142 4.21176 4.78793 0.000000 -0.000000 0.000000 14.36012 4.21176 4.77090 -0.000000 -0.000000 0.000000 19.47632 4.20640 2.33904 -0.001321 -0.141305 0.072095 19.09263 4.20640 7.18574 0.001321 -0.141305 -0.072095 9.24393 4.21712 7.20277 0.001321 0.141305 -0.072095 9.62761 4.21712 2.35607 -0.001321 0.141305 0.072095 21.19114 5.61385 4.93268 -0.021609 -0.017851 -0.032537 17.37781 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-0.000928 -0.013162 18.22292 1.88141 3.31289 0.095010 -0.000928 0.013162 8.37422 6.54211 3.32992 0.095010 0.000928 0.013162 10.49732 6.54211 6.22891 -0.095010 0.000928 -0.013162 18.97677 1.79411 6.96514 0.054230 -0.073676 -0.002714 19.59217 1.79411 2.55964 -0.054230 -0.073676 0.002714 9.74347 6.62941 2.57667 -0.054230 0.073676 0.002714 9.12807 6.62941 6.98217 0.054230 0.073676 -0.002714 3.70481 2.14911 3.18849 0.004903 -0.011818 0.009477 15.16673 2.14911 6.37035 -0.004903 -0.011818 -0.009477 25.01543 6.27441 6.35332 -0.004903 0.011818 -0.009477 13.55352 6.27441 3.17146 0.004903 0.011818 0.009477 22.46022 3.32969 2.74632 0.012133 -0.033142 0.002332 16.10873 3.32969 6.77846 -0.012133 -0.033142 -0.002332 6.26003 5.09383 6.79549 -0.012133 0.033142 -0.002332 12.61151 5.09383 2.76334 0.012133 0.033142 0.002332 12.99877 0.00000 7.68682 -0.029661 -0.000000 0.001947 5.87277 0.00000 1.87201 0.029661 -0.000000 -0.001947 12.14041 0.00000 9.03656 -0.032395 -0.000000 -0.049262 6.73113 0.00000 0.52227 0.032395 -0.000000 0.049262 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3026358064 eV energy without entropy= -676.3026358064 energy(sigma->0) = -676.30263581 d Force = 0.4780261E-02[ 0.429E-02, 0.527E-02] d Energy = 0.5146087E-02-0.366E-03 d Force =-0.2963484E+01[-0.297E+01,-0.296E+01] d Ewald =-0.2414716E+01-0.549E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005146 1 .order -0.005157 -0.005672 -0.004642 (g-gl).g = 0.359E-01 g.g = 0.360E-01 gl.gl = 0.863E-01 g(Force) = 0.339E-01 g(Stress)= 0.214E-02 ortho =-0.252E-03 gamma = 0.41593 trial = 0.15781 opt step = 0.63124 (harmonic = 0.86916) maximal distance =0.00861833 next E = -676.313110 (d E = -0.01562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.7214328E-02 (-0.2766177E+00) number of electron 560.0000005 magnetization augmentation part 35.1406045 magnetization free energy = -0.676309851399E+03 energy without entropy= -0.676309851399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3532627E-02 (-0.6164089E-02) number of electron 560.0000005 magnetization augmentation part 35.1420710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 1.1321 free energy = -0.676313384025E+03 energy without entropy= -0.676313384025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1074266E-02 (-0.2216742E-03) number of electron 560.0000005 magnetization augmentation part 35.1459368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 1.0426 2.0501 free energy = -0.676312309759E+03 energy without entropy= -0.676312309759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2537351E-03 (-0.1052500E-03) number of electron 560.0000005 magnetization augmentation part 35.1466950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 2.3202 0.9741 0.9741 free energy = -0.676312056024E+03 energy without entropy= -0.676312056024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5148926E-05 (-0.1717032E-04) number of electron 560.0000005 magnetization augmentation part 35.1457086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 2.4841 1.1315 1.1315 0.8142 free energy = -0.676312050875E+03 energy without entropy= -0.676312050875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) : 0.4218469E-05 (-0.3684373E-05) number of electron 560.0000005 magnetization augmentation part 35.1457086 magnetization free energy = -0.676312046656E+03 energy without entropy= -0.676312046656E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6613 2 -35.6613 3 -35.3078 4 -35.3078 5 -35.3799 6 -35.3799 7 -35.3799 8 -35.3799 9 -39.8021 10 -39.9741 11 -39.4193 12 -39.4193 13 -39.2964 14 -39.2964 15 -39.2964 16 -39.2964 17 -95.1898 18 -95.1898 19 -95.1898 20 -95.1898 21 -95.0419 22 -95.0419 23 -95.0419 24 -95.0419 25 -93.9309 26 -93.9309 27 -93.6061 28 -93.6061 29 -93.5173 30 -93.5173 31 -93.5173 32 -93.5173 33 -74.5900 34 -74.5900 35 -74.5900 36 -74.5900 37 -74.6373 38 -74.6373 39 -74.6373 40 -74.6373 41 -74.7145 42 -74.7145 43 -74.7145 44 -74.7145 45 -74.7981 46 -74.7981 47 -74.7981 48 -74.7981 49 -74.7048 50 -74.7048 51 -74.7048 52 -74.7048 53 -74.7037 54 -74.7037 55 -74.7037 56 -74.7037 57 -74.7307 58 -74.7307 59 -74.7307 60 -74.7307 61 -74.3367 62 -74.3367 63 -74.3367 64 -74.3367 65 -76.2138 66 -76.2138 67 -75.9772 68 -75.9772 69 -75.4788 70 -75.4788 71 -75.4788 72 -75.4788 73 -75.2117 74 -75.2117 75 -75.2117 76 -75.2117 77 -75.3755 78 -75.3755 79 -75.3755 80 -75.3755 81 -75.3596 82 -75.3596 83 -75.3596 84 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0.00453 14.24617 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.9695619 -0.3201611 1.4287372 0.0000000 0.0000000 -0.4210184 in kB -0.9762379 -0.3223656 1.4385748 0.0000000 0.0000000 -0.4239173 external PRESSURE = 0.0466571 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.22 direct lattice vectors reciprocal lattice vectors 19.704169137 0.000000000 -0.044394633 0.050760588 -0.059395219 0.004397275 9.852084568 8.418185942 -0.022197317 0.000000000 0.118790439 0.000000000 -0.831180888 0.000000000 9.594859276 0.000234865 0.000000000 0.104242823 length of vectors 19.704219149 12.958777628 9.630793643 0.078254491 0.118790439 0.104243087 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.52035 0.031750 -0.000000 0.027729 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3120466563 eV energy without entropy= -676.3120466563 energy(sigma->0) = -676.31204666 d Force = 0.8595175E-02[ 0.432E-02, 0.129E-01] d Energy = 0.9410850E-02-0.816E-03 d Force =-0.8931757E+01[-0.896E+01,-0.890E+01] d Ewald =-0.7283512E+01-0.165E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1682760E-01 (-0.1106728E+01) number of electron 559.9999997 magnetization augmentation part 35.1582089 magnetization free energy = -0.676295223278E+03 energy without entropy= -0.676295223278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1389721E-01 (-0.2445423E-01) number of electron 559.9999997 magnetization augmentation part 35.1617112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 1.1423 free energy = -0.676309120487E+03 energy without entropy= -0.676309120487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4344437E-02 (-0.9088929E-03) number of electron 559.9999997 magnetization augmentation part 35.1686181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 1.0447 2.0476 free energy = -0.676304776050E+03 energy without entropy= -0.676304776050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.9965920E-03 (-0.4166428E-03) number of electron 559.9999997 magnetization augmentation part 35.1697725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 2.3114 0.9766 0.9766 free energy = -0.676303779458E+03 energy without entropy= -0.676303779458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1785397E-04 (-0.6625815E-04) number of electron 559.9999997 magnetization augmentation part 35.1678974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.4796 1.1391 1.1391 0.8182 free energy = -0.676303761604E+03 energy without entropy= -0.676303761604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1776077E-04 (-0.1467990E-04) number of electron 559.9999997 magnetization augmentation part 35.1670979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.4276 1.3152 1.3152 0.8693 0.8693 free energy = -0.676303743843E+03 energy without entropy= -0.676303743843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1524251E-04 (-0.2004932E-05) number of electron 559.9999997 magnetization augmentation part 35.1668803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 2.5448 2.2645 1.0037 1.0037 0.9666 0.9666 free energy = -0.676303728600E+03 energy without entropy= -0.676303728600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4340 total energy-change (2. order) : 0.5612797E-05 (-0.2038674E-05) number of electron 559.9999997 magnetization augmentation part 35.1668803 magnetization free energy = -0.676303722988E+03 energy without entropy= -0.676303722988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6493 2 -35.6493 3 -35.3202 4 -35.3202 5 -35.3649 6 -35.3649 7 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0.00000 ------------------------------------------------------------------------------------- Total -0.4160417 2.1393544 3.4332738 0.0000000 0.0000000 -0.5761331 in kB -0.4190172 2.1546553 3.4578290 0.0000000 0.0000000 -0.5802537 external PRESSURE = 1.7311557 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.80 direct lattice vectors reciprocal lattice vectors 19.717697691 0.000000000 -0.065074722 0.050730544 -0.059470557 0.004449057 9.858848845 8.407521663 -0.032537361 0.000000000 0.118941115 0.000000000 -0.841812761 0.000000000 9.598802103 0.000343926 0.000000000 0.104209829 length of vectors 19.717805074 12.957020481 9.635644791 0.078295143 0.118941115 0.104210396 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3037229877 eV energy without entropy= -676.3037229877 energy(sigma->0) = -676.30372299 d Force =-0.8428149E-02[-0.255E-01, 0.863E-02] d Energy =-0.8323669E-02-0.104E-03 d Force =-0.1804024E+02[-0.181E+02,-0.179E+02] d Ewald =-0.1473918E+02-0.330E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4830109E-02 (-0.5869003E+00) number of electron 560.0000003 magnetization augmentation part 35.1591515 magnetization free energy = -0.676308558709E+03 energy without entropy= -0.676308558709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.7612614E-02 (-0.1328777E-01) number of electron 560.0000003 magnetization augmentation part 35.1575202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 1.1061 free energy = -0.676316171323E+03 energy without entropy= -0.676316171323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2267046E-02 (-0.4897683E-03) number of electron 560.0000003 magnetization augmentation part 35.1503516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 1.0342 2.0660 free energy = -0.676313904277E+03 energy without entropy= -0.676313904277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5352371E-03 (-0.2410873E-03) number of electron 560.0000003 magnetization augmentation part 35.1488444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 2.3485 0.9679 0.9679 free energy = -0.676313369040E+03 energy without entropy= -0.676313369040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.9563235E-05 (-0.3854091E-04) number of electron 560.0000003 magnetization augmentation part 35.1502965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 2.5305 1.1274 1.1274 0.8090 free energy = -0.676313359477E+03 energy without entropy= -0.676313359477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8849078E-05 (-0.9055963E-05) number of electron 560.0000003 magnetization augmentation part 35.1502965 magnetization free energy = -0.676313350628E+03 energy without entropy= -0.676313350628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6547 2 -35.6547 3 -35.3135 4 -35.3135 5 -35.3734 6 -35.3734 7 -35.3734 8 -35.3734 9 -39.7915 10 -39.9866 11 -39.4143 12 -39.4142 13 -39.2989 14 -39.2989 15 -39.2989 16 -39.2989 17 -95.1787 18 -95.1787 19 -95.1787 20 -95.1787 21 -95.0461 22 -95.0461 23 -95.0461 24 -95.0461 25 -93.9299 26 -93.9299 27 -93.6131 28 -93.6131 29 -93.5154 30 -93.5154 31 -93.5154 32 -93.5154 33 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0.001059 25.02193 6.26900 6.33270 -0.019019 0.109882 0.001059 13.55968 6.26900 3.16322 0.019019 0.109882 -0.001059 22.46929 3.32185 2.72753 0.013187 -0.023552 0.001818 16.11232 3.32185 6.76839 -0.013187 -0.023552 -0.001818 6.25840 5.09344 6.79340 -0.013187 0.023552 -0.001818 12.61537 5.09344 2.75253 0.013187 0.023552 0.001818 12.99879 0.00000 7.67895 -0.001785 0.000000 -0.017083 5.87498 0.00000 1.86698 0.001785 0.000000 0.017083 12.13903 0.00000 9.02662 -0.031497 0.000000 -0.015814 6.73474 0.00000 0.51930 0.031497 0.000000 0.015814 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3133506280 eV energy without entropy= -676.3133506280 energy(sigma->0) = -676.31335063 d Force = 0.9537431E-02[ 0.529E-03, 0.185E-01] d Energy = 0.9627640E-02-0.902E-04 d Force = 0.1312922E+02[ 0.131E+02, 0.132E+02] d Ewald = 0.1074353E+02 0.239E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5145076E-02 (-0.2744123E-01) number of electron 560.0000001 magnetization augmentation part 35.1513707 magnetization free energy = -0.676318504553E+03 energy without entropy= -0.676318504553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3062236E-03 (-0.5871380E-03) number of electron 560.0000001 magnetization augmentation part 35.1510394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 1.0939 free energy = -0.676318810777E+03 energy without entropy= -0.676318810777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1065742E-03 (-0.2057071E-04) number of electron 560.0000001 magnetization augmentation part 35.1511783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 1.0677 1.8705 free energy = -0.676318704203E+03 energy without entropy= -0.676318704203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.3020602E-04 (-0.9352118E-05) number of electron 560.0000001 magnetization augmentation part 35.1513419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.2167 0.9568 0.9568 free energy = -0.676318673997E+03 energy without entropy= -0.676318673997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3596 total energy-change (2. order) : 0.1009699E-05 (-0.1184816E-05) number of electron 560.0000001 magnetization augmentation part 35.1513419 magnetization free energy = -0.676318672987E+03 energy without entropy= -0.676318672987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6565 2 -35.6565 3 -35.3151 4 -35.3151 5 -35.3753 6 -35.3753 7 -35.3753 8 -35.3753 9 -39.7923 10 -39.9846 11 -39.4183 12 -39.4183 13 -39.2954 14 -39.2954 15 -39.2954 16 -39.2954 17 -95.1777 18 -95.1777 19 -95.1777 20 -95.1777 21 -95.0449 22 -95.0449 23 -95.0449 24 -95.0449 25 -93.9330 26 -93.9330 27 -93.6131 28 -93.6131 29 -93.5154 30 -93.5154 31 -93.5154 32 -93.5154 33 -74.5873 34 -74.5873 35 -74.5873 36 -74.5873 37 -74.6309 38 -74.6309 39 -74.6309 40 -74.6309 41 -74.7014 42 -74.7014 43 -74.7014 44 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-0.004951 16.11244 3.32008 6.76640 -0.001517 -0.017959 0.004951 6.25768 5.09352 6.79331 -0.001517 0.017959 0.004951 12.61585 5.09352 2.75016 0.001517 0.017959 -0.004951 12.99827 0.00000 7.67748 0.003345 0.000000 -0.019452 5.87526 0.00000 1.86600 -0.003345 0.000000 0.019452 12.13806 0.00000 9.02483 -0.030614 0.000000 -0.014354 6.73547 0.00000 0.51865 0.030614 0.000000 0.014354 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3186729870 eV energy without entropy= -676.3186729870 energy(sigma->0) = -676.31867299 d Force = 0.5059449E-02[ 0.472E-02, 0.540E-02] d Energy = 0.5322359E-02-0.263E-03 d Force =-0.2835850E+00[-0.283E+00,-0.284E+00] d Ewald =-0.2365718E+00-0.470E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005322 1 .order -0.005351 -0.005734 -0.004968 (g-gl).g = 0.580E-01 g.g = 0.582E-01 gl.gl = 0.360E-01 g(Force) = 0.563E-01 g(Stress)= 0.194E-02 ortho = 0.139E-03 gamma = 1.60790 trial = 0.09807 opt step = 0.39226 (harmonic = 0.73435) maximal distance =0.01018500 next E = -676.334820 (d E = -0.02147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.9963157E-02 (-0.2479018E+00) number of electron 559.9999997 magnetization augmentation part 35.1520256 magnetization free energy = -0.676328637153E+03 energy without entropy= -0.676328637153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2906553E-02 (-0.5345103E-02) number of electron 559.9999997 magnetization augmentation part 35.1510753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 1.1021 free energy = -0.676331543707E+03 energy without entropy= -0.676331543707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.9409315E-03 (-0.1792369E-03) number of electron 559.9999997 magnetization augmentation part 35.1512904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0642 1.8849 free energy = -0.676330602775E+03 energy without entropy= -0.676330602775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2592800E-03 (-0.8067873E-04) number of electron 559.9999997 magnetization augmentation part 35.1517014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.2309 0.9634 0.9634 free energy = -0.676330343495E+03 energy without entropy= -0.676330343495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.4263347E-05 (-0.1171922E-04) number of electron 559.9999997 magnetization augmentation part 35.1514064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.3332 1.1175 1.1175 0.8586 free energy = -0.676330339232E+03 energy without entropy= -0.676330339232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4867 total energy-change (2. order) : 0.8619318E-06 (-0.3241745E-05) number of electron 559.9999997 magnetization augmentation part 35.1514064 magnetization free energy = -0.676330338370E+03 energy without entropy= -0.676330338370E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6574 2 -35.6574 3 -35.3236 4 -35.3236 5 -35.3775 6 -35.3775 7 -35.3775 8 -35.3775 9 -39.7873 10 -39.9853 11 -39.4258 12 -39.4258 13 -39.2856 14 -39.2856 15 -39.2856 16 -39.2856 17 -95.1743 18 -95.1743 19 -95.1743 20 -95.1743 21 -95.0426 22 -95.0426 23 -95.0426 24 -95.0426 25 -93.9424 26 -93.9424 27 -93.6173 28 -93.6173 29 -93.5133 30 -93.5133 31 -93.5133 32 -93.5133 33 -74.5814 34 -74.5814 35 -74.5814 36 -74.5814 37 -74.6191 38 -74.6191 39 -74.6191 40 -74.6191 41 -74.6930 42 -74.6930 43 -74.6930 44 -74.6930 45 -74.7924 46 -74.7924 47 -74.7924 48 -74.7924 49 -74.7126 50 -74.7126 51 -74.7126 52 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3.31476 6.76040 0.032581 -0.000972 0.024481 6.25551 5.09375 6.79305 0.032581 0.000972 0.024481 12.61729 5.09375 2.74306 -0.032581 0.000972 -0.024481 12.99669 0.00000 7.67306 0.017679 0.000000 -0.026510 5.87611 0.00000 1.86305 -0.017679 0.000000 0.026510 12.13515 0.00000 9.01944 -0.028115 0.000000 -0.009326 6.73764 0.00000 0.51668 0.028115 0.000000 0.009326 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3303383699 eV energy without entropy= -676.3303383699 energy(sigma->0) = -676.33033837 d Force = 0.1122660E-01[ 0.829E-02, 0.142E-01] d Energy = 0.1166538E-01-0.439E-03 d Force =-0.8519210E+00[-0.848E+00,-0.856E+00] d Ewald =-0.7087599E+00-0.143E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2779336E-02 (-0.9902562E+00) number of electron 559.9999992 magnetization augmentation part 35.1529501 magnetization free energy = -0.676327559896E+03 energy without entropy= -0.676327559896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1148651E-01 (-0.2120092E-01) number of electron 559.9999991 magnetization augmentation part 35.1515427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 1.1011 free energy = -0.676339046406E+03 energy without entropy= -0.676339046406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3751652E-02 (-0.7209425E-03) number of electron 559.9999991 magnetization augmentation part 35.1512202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 1.0664 1.8754 free energy = -0.676335294754E+03 energy without entropy= -0.676335294754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.1041594E-02 (-0.3184349E-03) number of electron 559.9999991 magnetization augmentation part 35.1518400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.2335 0.9611 0.9611 free energy = -0.676334253160E+03 energy without entropy= -0.676334253160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1742271E-04 (-0.4668379E-04) number of electron 559.9999991 magnetization augmentation part 35.1512738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.3353 1.1193 1.1193 0.8587 free energy = -0.676334235737E+03 energy without entropy= -0.676334235737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.3993446E-05 (-0.1320406E-04) number of electron 559.9999991 magnetization augmentation part 35.1511008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.4057 1.2623 1.2623 0.8163 0.8163 free energy = -0.676334231744E+03 energy without entropy= -0.676334231744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3844 total energy-change (2. order) : 0.5371228E-05 (-0.1171968E-05) number of electron 559.9999991 magnetization augmentation part 35.1511008 magnetization free energy = -0.676334226373E+03 energy without entropy= -0.676334226373E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6587 2 -35.6587 3 -35.3417 4 -35.3417 5 -35.3816 6 -35.3816 7 -35.3816 8 -35.3816 9 -39.7758 10 -39.9879 11 -39.4400 12 -39.4400 13 -39.2658 14 -39.2658 15 -39.2658 16 -39.2658 17 -95.1665 18 -95.1665 19 -95.1665 20 -95.1665 21 -95.0382 22 -95.0382 23 -95.0382 24 -95.0382 25 -93.9618 26 -93.9618 27 -93.6274 28 -93.6274 29 -93.5086 30 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= 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.25 direct lattice vectors reciprocal lattice vectors 19.724694301 0.000000000 -0.088247979 0.050718021 -0.059535702 0.004503908 9.862347151 8.398322027 -0.044123989 0.000000000 0.119071405 0.000000000 -0.853364630 0.000000000 9.609645803 0.000465757 0.000000000 0.104103469 length of vectors 19.724891710 12.953750465 9.647462032 0.078339662 0.119071405 0.104104511 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.149E+03 0.142E-04 0.572E+02 0.148E+03 -.262E-11 -.574E+02 0.112E+01 -.678E-20 0.157E+00 0.146E-01 -.166E-06 0.157E-03 0.149E+03 -.142E-04 -.572E+02 -.148E+03 0.251E-11 0.574E+02 -.112E+01 0.678E-20 -.157E+00 -.146E-01 0.166E-06 -.157E-03 -.153E+03 -.733E-05 0.673E+02 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0.072137 0.018047 15.16429 2.13523 6.33218 -0.003650 0.072137 -0.018047 25.02664 6.26309 6.28806 -0.003650 -0.072137 -0.018047 13.56939 6.26309 3.14509 0.003650 -0.072137 0.018047 22.48251 3.30413 2.68473 -0.100078 0.032520 -0.063239 16.11352 3.30413 6.74842 0.100078 0.032520 0.063239 6.25117 5.09420 6.79254 0.100078 -0.032520 0.063239 12.62016 5.09420 2.72885 -0.100078 -0.032520 -0.063239 12.99353 0.00000 7.66424 0.046391 -0.000000 -0.040578 5.87780 0.00000 1.85716 -0.046391 -0.000000 0.040578 12.12933 0.00000 9.00866 -0.023329 -0.000000 0.000342 6.74200 0.00000 0.51274 0.023329 -0.000000 -0.000342 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3342263728 eV energy without entropy= -676.3342263728 energy(sigma->0) = -676.33422637 d Force = 0.4774320E-02[-0.703E-02, 0.166E-01] d Energy = 0.3888003E-02 0.886E-03 d Force =-0.1697556E+01[-0.168E+01,-0.172E+01] d Ewald =-0.1406991E+01-0.291E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.7366362E-03 (-0.1213893E+00) number of electron 559.9999993 magnetization augmentation part 35.1511878 magnetization free energy = -0.676334968380E+03 energy without entropy= -0.676334968380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1409897E-02 (-0.2612728E-02) number of electron 559.9999993 magnetization augmentation part 35.1517964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1098 1.1098 free energy = -0.676336378277E+03 energy without entropy= -0.676336378277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4580415E-03 (-0.8792979E-04) number of electron 559.9999993 magnetization augmentation part 35.1511506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 1.0612 1.8818 free energy = -0.676335920236E+03 energy without entropy= -0.676335920236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1207591E-03 (-0.3943361E-04) number of electron 559.9999993 magnetization augmentation part 35.1508150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 2.2269 0.9652 0.9652 free energy = -0.676335799476E+03 energy without entropy= -0.676335799476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1422137E-05 (-0.5402117E-05) number of electron 559.9999993 magnetization augmentation part 35.1508150 magnetization free energy = -0.676335798054E+03 energy without entropy= -0.676335798054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6585 2 -35.6585 3 -35.3376 4 -35.3376 5 -35.3800 6 -35.3800 7 -35.3800 8 -35.3800 9 -39.7770 10 -39.9877 11 -39.4347 12 -39.4347 13 -39.2712 14 -39.2712 15 -39.2712 16 -39.2712 17 -95.1674 18 -95.1674 19 -95.1674 20 -95.1674 21 -95.0398 22 -95.0398 23 -95.0398 24 -95.0398 25 -93.9560 26 -93.9560 27 -93.6265 28 -93.6265 29 -93.5100 30 -93.5100 31 -93.5100 32 -93.5100 33 -74.5739 34 -74.5739 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-0.007114 0.034532 -0.014149 25.02565 6.26433 6.29745 -0.007114 -0.034532 -0.014149 13.56735 6.26433 3.14891 0.007114 -0.034532 0.014149 22.47972 3.30786 2.69374 -0.076540 0.020993 -0.049613 16.11327 3.30786 6.75262 0.076540 0.020993 0.049613 6.25269 5.09404 6.79272 0.076540 -0.020993 0.049613 12.61915 5.09404 2.73384 -0.076540 -0.020993 -0.049613 12.99464 0.00000 7.66734 0.035431 -0.000000 -0.035416 5.87720 0.00000 1.85922 -0.035431 -0.000000 0.035416 12.13138 0.00000 9.01244 -0.025249 -0.000000 -0.002872 6.74047 0.00000 0.51412 0.025249 -0.000000 0.002872 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3357980543 eV energy without entropy= -676.3357980543 energy(sigma->0) = -676.33579805 d Force = 0.1029142E-02[-0.413E-03, 0.247E-02] d Energy = 0.1571682E-02-0.543E-03 d Force = 0.5721601E+00[ 0.574E+00, 0.570E+00] d Ewald = 0.4806466E+00 0.915E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.7432127E-02 (-0.1078793E+00) number of electron 559.9999993 magnetization augmentation part 35.1483268 magnetization free energy = -0.676343231604E+03 energy without entropy= -0.676343231604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1390920E-02 (-0.2444790E-02) number of electron 559.9999993 magnetization augmentation part 35.1457076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0594 1.0594 free energy = -0.676344622524E+03 energy without entropy= -0.676344622524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4051449E-03 (-0.9006029E-04) number of electron 559.9999993 magnetization augmentation part 35.1442470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 1.0849 1.9458 free energy = -0.676344217379E+03 energy without entropy= -0.676344217379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1145875E-03 (-0.4436752E-04) number of electron 559.9999993 magnetization augmentation part 35.1446386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 2.2996 1.0091 1.0091 free energy = -0.676344102791E+03 energy without entropy= -0.676344102791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5529881E-05 (-0.6891024E-05) number of electron 559.9999993 magnetization augmentation part 35.1446386 magnetization free energy = -0.676344097261E+03 energy without entropy= -0.676344097261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6543 2 -35.6543 3 -35.3385 4 -35.3385 5 -35.3788 6 -35.3788 7 -35.3788 8 -35.3788 9 -39.7654 10 -39.9935 11 -39.4304 12 -39.4304 13 -39.2760 14 -39.2760 15 -39.2760 16 -39.2760 17 -95.1735 18 -95.1735 19 -95.1735 20 -95.1735 21 -95.0397 22 -95.0397 23 -95.0397 24 -95.0397 25 -93.9573 26 -93.9573 27 -93.6304 28 -93.6304 29 -93.5095 30 -93.5095 31 -93.5095 32 -93.5095 33 -74.5791 34 -74.5791 35 -74.5791 36 -74.5791 37 -74.6136 38 -74.6136 39 -74.6136 40 -74.6136 41 -74.6886 42 -74.6886 43 -74.6886 44 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-0.027212 0.013911 22.48424 3.30479 2.68672 -0.031152 0.014333 -0.023776 16.11623 3.30479 6.75012 0.031152 0.014333 0.023776 6.25301 5.09402 6.79319 0.031152 -0.014333 0.023776 12.62102 5.09402 2.72978 -0.031152 -0.014333 -0.023776 12.99582 0.00000 7.66498 0.020097 -0.000000 -0.029813 5.87821 0.00000 1.85799 -0.020097 -0.000000 0.029813 12.13126 0.00000 9.00968 -0.023784 -0.000000 -0.002916 6.74277 0.00000 0.51329 0.023784 -0.000000 0.002916 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3440972614 eV energy without entropy= -676.3440972614 energy(sigma->0) = -676.34409726 d Force = 0.8407825E-02[ 0.655E-02, 0.103E-01] d Energy = 0.8299207E-02 0.109E-03 d Force = 0.3357364E+01[ 0.335E+01, 0.336E+01] d Ewald = 0.3000491E+01 0.357E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008299 1 .order -0.008299 -0.010190 -0.006408 (g-gl).g = 0.668E-01 g.g = 0.658E-01 gl.gl = 0.582E-01 g(Force) = 0.637E-01 g(Stress)= 0.204E-02 ortho =-0.201E-03 gamma = 1.14724 trial = 0.15549 opt step = 0.41900 (harmonic = 0.41900) maximal distance =0.01404631 next E = -676.349527 (d E = -0.01373) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2638354E-02 (-0.3096310E+00) number of electron 559.9999993 magnetization augmentation part 35.1403987 magnetization free energy = -0.676346741145E+03 energy without entropy= -0.676346741145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4129933E-02 (-0.7073532E-02) number of electron 559.9999993 magnetization augmentation part 35.1360503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 1.0454 free energy = -0.676350871079E+03 energy without entropy= -0.676350871079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1137598E-02 (-0.2419877E-03) number of electron 559.9999993 magnetization augmentation part 35.1334511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 1.0803 1.9570 free energy = -0.676349733481E+03 energy without entropy= -0.676349733481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3385828E-03 (-0.1265855E-03) number of electron 559.9999993 magnetization augmentation part 35.1340637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 2.3263 1.0137 1.0137 free energy = -0.676349394898E+03 energy without entropy= -0.676349394898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1453974E-04 (-0.2093078E-04) number of electron 559.9999993 magnetization augmentation part 35.1343743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.5088 1.1500 1.1500 0.8213 free energy = -0.676349380358E+03 energy without entropy= -0.676349380358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.4535701E-05 (-0.5031313E-05) number of electron 559.9999993 magnetization augmentation part 35.1343743 magnetization free energy = -0.676349375822E+03 energy without entropy= -0.676349375822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6462 2 -35.6462 3 -35.3413 4 -35.3413 5 -35.3760 6 -35.3760 7 -35.3760 8 -35.3760 9 -39.7422 10 -40.0047 11 -39.4217 12 -39.4217 13 -39.2842 14 -39.2842 15 -39.2842 16 -39.2842 17 -95.1813 18 -95.1813 19 -95.1813 20 -95.1813 21 -95.0407 22 -95.0407 23 -95.0407 24 -95.0407 25 -93.9596 26 -93.9596 27 -93.6396 28 -93.6396 29 -93.5076 30 -93.5076 31 -93.5076 32 -93.5076 33 -74.5881 34 -74.5881 35 -74.5881 36 -74.5881 37 -74.6294 38 -74.6294 39 -74.6294 40 -74.6294 41 -74.7090 42 -74.7090 43 -74.7090 44 -74.7090 45 -74.7806 46 -74.7806 47 -74.7806 48 -74.7806 49 -74.7144 50 -74.7144 51 -74.7144 52 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2.67482 0.045520 0.003702 0.020000 16.12125 3.29961 6.74589 -0.045520 0.003702 -0.020000 6.25355 5.09399 6.79398 -0.045520 -0.003702 -0.020000 12.62418 5.09399 2.72291 0.045520 -0.003702 0.020000 12.99781 0.00000 7.66100 -0.006922 -0.000000 -0.020144 5.87992 0.00000 1.85589 0.006922 -0.000000 0.020144 12.13107 0.00000 9.00500 -0.021556 -0.000000 -0.002875 6.74666 0.00000 0.51189 0.021556 -0.000000 0.002875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3493758224 eV energy without entropy= -676.3493758224 energy(sigma->0) = -676.34937582 d Force = 0.5786273E-02[ 0.473E-03, 0.111E-01] d Energy = 0.5278561E-02 0.508E-03 d Force = 0.5672169E+01[ 0.566E+01, 0.568E+01] d Ewald = 0.5068374E+01 0.604E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3645511E-02 (-0.4054128E-01) number of electron 559.9999994 magnetization augmentation part 35.1342367 magnetization free energy = -0.676353025869E+03 energy without entropy= -0.676353025869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.6387804E-03 (-0.8739307E-03) number of electron 559.9999994 magnetization augmentation part 35.1360153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 1.0590 free energy = -0.676353664650E+03 energy without entropy= -0.676353664650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1004384E-03 (-0.2387094E-04) number of electron 559.9999994 magnetization augmentation part 35.1369359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0433 1.8273 free energy = -0.676353564211E+03 energy without entropy= -0.676353564211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2695521E-04 (-0.1031362E-04) number of electron 559.9999994 magnetization augmentation part 35.1368406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 2.1804 1.0046 1.0046 free energy = -0.676353537256E+03 energy without entropy= -0.676353537256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4123 total energy-change (2. order) :-0.4802423E-06 (-0.1668639E-05) number of electron 559.9999994 magnetization augmentation part 35.1368406 magnetization free energy = -0.676353537736E+03 energy without entropy= -0.676353537736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6467 2 -35.6467 3 -35.3431 4 -35.3431 5 -35.3749 6 -35.3749 7 -35.3749 8 -35.3749 9 -39.7389 10 -40.0101 11 -39.4216 12 -39.4216 13 -39.2831 14 -39.2831 15 -39.2831 16 -39.2831 17 -95.1808 18 -95.1808 19 -95.1808 20 -95.1808 21 -95.0396 22 -95.0396 23 -95.0396 24 -95.0396 25 -93.9590 26 -93.9590 27 -93.6427 28 -93.6427 29 -93.5077 30 -93.5077 31 -93.5077 32 -93.5077 33 -74.5800 34 -74.5800 35 -74.5800 36 -74.5800 37 -74.6274 38 -74.6274 39 -74.6274 40 -74.6274 41 -74.7022 42 -74.7022 43 -74.7022 44 -74.7022 45 -74.7825 46 -74.7825 47 -74.7825 48 -74.7825 49 -74.7155 50 -74.7154 51 -74.7155 52 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8.12716 0.020978 0.010238 -0.035275 11.20103 2.27909 1.38886 -0.020978 0.010238 0.035275 19.82570 6.59550 2.18841 0.050132 -0.007325 0.029625 18.78758 6.59550 7.22938 -0.050132 -0.007325 -0.029625 8.91958 1.79633 7.27850 -0.050132 0.007325 -0.029625 9.95771 1.79633 2.23753 0.050132 0.007325 0.029625 20.34561 1.87043 6.14578 0.035437 -0.007709 -0.047538 18.26767 1.87043 3.27200 -0.035437 -0.007709 0.047538 8.39967 6.52140 3.32112 -0.035437 0.007709 0.047538 10.47762 6.52140 6.19490 0.035437 0.007709 -0.047538 19.01226 1.74333 6.93889 -0.001035 -0.010086 0.033353 19.60102 1.74333 2.47890 0.001035 -0.010086 -0.033353 9.73302 6.64850 2.52802 0.001035 0.010086 -0.033353 9.14427 6.64850 6.98801 -0.001035 0.010086 0.033353 3.70945 2.13209 3.19073 0.016513 -0.012182 0.008974 15.16784 2.13209 6.32529 -0.016513 -0.012182 -0.008974 25.03583 6.25975 6.27617 -0.016513 0.012182 -0.008974 13.57745 6.25975 3.14161 0.016513 0.012182 0.008974 22.49239 3.29807 2.67258 0.035884 0.003992 0.014193 16.12089 3.29807 6.74520 -0.035884 0.003992 -0.014193 6.25290 5.09376 6.79432 -0.035884 -0.003992 -0.014193 12.62439 5.09376 2.72170 0.035884 -0.003992 0.014193 12.99733 0.00000 7.66027 -0.004389 0.000000 -0.019482 5.87996 0.00000 1.85576 0.004389 0.000000 0.019482 12.12996 0.00000 9.00423 -0.019878 0.000000 -0.009272 6.74733 0.00000 0.51179 0.019878 0.000000 0.009272 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3535377365 eV energy without entropy= -676.3535377365 energy(sigma->0) = -676.35353774 d Force = 0.4160713E-02[ 0.360E-02, 0.472E-02] d Energy = 0.4161914E-02-0.120E-05 d Force = 0.4564268E+00[ 0.457E+00, 0.456E+00] d Ewald = 0.9653001E+00-0.509E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004162 1 .order -0.004157 -0.004694 -0.003621 (g-gl).g = 0.234E-01 g.g = 0.229E-01 gl.gl = 0.658E-01 g(Force) = 0.220E-01 g(Stress)= 0.876E-03 ortho =-0.998E-03 gamma = 0.35529 trial = 0.20820 opt step = 0.83279 (harmonic = 0.91100) maximal distance =0.01079135 next E = -676.359645 (d E = -0.01027) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1471195E-02 (-0.3641210E+00) number of electron 559.9999996 magnetization augmentation part 35.1350942 magnetization free energy = -0.676355008451E+03 energy without entropy= -0.676355008451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5658907E-02 (-0.7796521E-02) number of electron 559.9999996 magnetization augmentation part 35.1404425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 1.0664 free energy = -0.676360667358E+03 energy without entropy= -0.676360667358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8994436E-03 (-0.2106077E-03) number of electron 559.9999996 magnetization augmentation part 35.1427901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 1.0401 1.8387 free energy = -0.676359767915E+03 energy without entropy= -0.676359767915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2315632E-03 (-0.9402741E-04) number of electron 559.9999996 magnetization augmentation part 35.1424149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 2.1814 1.0095 1.0095 free energy = -0.676359536352E+03 energy without entropy= -0.676359536352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3842622E-05 (-0.1508792E-04) number of electron 559.9999996 magnetization augmentation part 35.1417470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.3468 1.1465 1.1465 0.8530 free energy = -0.676359540194E+03 energy without entropy= -0.676359540194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.7454873E-06 (-0.3601874E-05) number of electron 559.9999996 magnetization augmentation part 35.1417470 magnetization free energy = -0.676359540940E+03 energy without entropy= -0.676359540940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6512 2 -35.6512 3 -35.3484 4 -35.3484 5 -35.3736 6 -35.3736 7 -35.3736 8 -35.3736 9 -39.7317 10 -40.0229 11 -39.4244 12 -39.4244 13 -39.2769 14 -39.2769 15 -39.2769 16 -39.2769 17 -95.1810 18 -95.1810 19 -95.1810 20 -95.1810 21 -95.0344 22 -95.0344 23 -95.0344 24 -95.0344 25 -93.9585 26 -93.9585 27 -93.6488 28 -93.6488 29 -93.5100 30 -93.5100 31 -93.5100 32 -93.5100 33 -74.5556 34 -74.5556 35 -74.5556 36 -74.5556 37 -74.6198 38 -74.6198 39 -74.6198 40 -74.6198 41 -74.6876 42 -74.6876 43 -74.6876 44 -74.6876 45 -74.7864 46 -74.7864 47 -74.7864 48 -74.7864 49 -74.7107 50 -74.7107 51 -74.7107 52 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3.29346 6.74313 -0.005744 0.004435 0.003550 6.25093 5.09307 6.79534 -0.005744 -0.004435 0.003550 12.62504 5.09307 2.71808 0.005744 -0.004435 -0.003550 12.99587 0.00000 7.65808 0.003447 0.000000 -0.017578 5.88010 0.00000 1.85535 -0.003447 0.000000 0.017578 12.12663 0.00000 9.00193 -0.014767 0.000000 -0.029144 6.74933 0.00000 0.51150 0.014767 0.000000 0.029144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3595409398 eV energy without entropy= -676.3595409398 energy(sigma->0) = -676.35954094 d Force = 0.5859857E-02[ 0.912E-03, 0.108E-01] d Energy = 0.6003203E-02-0.143E-03 d Force = 0.1368302E+01[ 0.137E+01, 0.136E+01] d Ewald = 0.2900795E+01-0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4125724E-02 (-0.3770655E-01) number of electron 559.9999996 magnetization augmentation part 35.1398880 magnetization free energy = -0.676363665919E+03 energy without entropy= -0.676363665919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5518157E-03 (-0.7865223E-03) number of electron 559.9999996 magnetization augmentation part 35.1416631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 1.0527 free energy = -0.676364217734E+03 energy without entropy= -0.676364217734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8526271E-04 (-0.2203659E-04) number of electron 559.9999996 magnetization augmentation part 35.1430682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 1.0681 1.7477 free energy = -0.676364132472E+03 energy without entropy= -0.676364132472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2069270E-04 (-0.9990253E-05) number of electron 559.9999996 magnetization augmentation part 35.1431510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.2559 1.0224 1.0224 free energy = -0.676364111779E+03 energy without entropy= -0.676364111779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4123 total energy-change (2. order) : 0.8331699E-07 (-0.1371039E-05) number of electron 559.9999996 magnetization augmentation part 35.1431510 magnetization free energy = -0.676364111696E+03 energy without entropy= -0.676364111696E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6530 2 -35.6530 3 -35.3487 4 -35.3487 5 -35.3743 6 -35.3743 7 -35.3743 8 -35.3743 9 -39.7306 10 -40.0224 11 -39.4238 12 -39.4238 13 -39.2779 14 -39.2779 15 -39.2779 16 -39.2779 17 -95.1793 18 -95.1793 19 -95.1793 20 -95.1793 21 -95.0337 22 -95.0337 23 -95.0337 24 -95.0337 25 -93.9619 26 -93.9619 27 -93.6495 28 -93.6495 29 -93.5089 30 -93.5089 31 -93.5089 32 -93.5089 33 -74.5629 34 -74.5629 35 -74.5629 36 -74.5629 37 -74.6182 38 -74.6182 39 -74.6182 40 -74.6182 41 -74.6853 42 -74.6853 43 -74.6853 44 -74.6853 45 -74.7878 46 -74.7878 47 -74.7878 48 -74.7878 49 -74.7080 50 -74.7080 51 -74.7080 52 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8.12678 0.028701 0.027925 -0.020111 11.20135 2.27442 1.38600 -0.028701 0.027925 0.020111 19.83486 6.59135 2.18731 0.018838 0.009369 0.055889 18.77789 6.59135 7.21912 -0.018838 0.009369 -0.055889 8.90902 1.79349 7.27229 -0.018838 -0.009369 -0.055889 9.96600 1.79349 2.24049 0.018838 -0.009369 0.055889 20.34306 1.86752 6.13541 0.068804 -0.038919 -0.043542 18.26969 1.86752 3.27101 -0.068804 -0.038919 0.043542 8.40083 6.51732 3.32419 -0.068804 0.038919 0.043542 10.47420 6.51732 6.18859 0.068804 0.038919 -0.043542 19.01512 1.73276 6.94018 0.021366 -0.001933 0.021685 19.59763 1.73276 2.46625 -0.021366 -0.001933 -0.021685 9.72876 6.65208 2.51943 -0.021366 0.001933 -0.021685 9.14626 6.65208 6.99335 0.021366 0.001933 0.021685 3.71077 2.12849 3.19282 0.012851 -0.074095 -0.004279 15.16425 2.12849 6.31996 -0.012851 -0.074095 0.004279 25.03312 6.25635 6.26678 -0.012851 0.074095 0.004279 13.57963 6.25635 3.13965 0.012851 0.074095 -0.004279 22.49378 3.29205 2.66380 -0.008565 0.006128 -0.012701 16.11897 3.29205 6.74263 0.008565 0.006128 0.012701 6.25011 5.09279 6.79580 0.008565 -0.006128 0.012701 12.62492 5.09279 2.71698 -0.008565 -0.006128 -0.012701 12.99507 0.00000 7.65742 0.003405 0.000000 -0.015103 5.87995 0.00000 1.85536 -0.003405 0.000000 0.015103 12.12517 0.00000 9.00119 -0.011736 0.000000 -0.021895 6.74986 0.00000 0.51159 0.011736 0.000000 0.021895 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3641116957 eV energy without entropy= -676.3641116957 energy(sigma->0) = -676.36411170 d Force = 0.4477519E-02[ 0.401E-02, 0.495E-02] d Energy = 0.4570756E-02-0.932E-04 d Force = 0.2247976E+00[ 0.227E+00, 0.222E+00] d Ewald = 0.7323013E+00-0.508E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004571 1 .order -0.004566 -0.005036 -0.004095 (g-gl).g = 0.327E-01 g.g = 0.351E-01 gl.gl = 0.229E-01 g(Force) = 0.349E-01 g(Stress)= 0.184E-03 ortho = 0.181E-02 gamma = 1.42793 trial = 0.13382 opt step = 0.53529 (harmonic = 0.71610) maximal distance =0.01066053 next E = -676.373016 (d E = -0.01348) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4041691E-02 (-0.3388064E+00) number of electron 559.9999997 magnetization augmentation part 35.1381406 magnetization free energy = -0.676368153471E+03 energy without entropy= -0.676368153471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4887000E-02 (-0.7036488E-02) number of electron 559.9999997 magnetization augmentation part 35.1438203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 1.0578 free energy = -0.676373040471E+03 energy without entropy= -0.676373040471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.7793269E-03 (-0.1962708E-03) number of electron 559.9999997 magnetization augmentation part 35.1477167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 1.0642 1.7506 free energy = -0.676372261144E+03 energy without entropy= -0.676372261144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1900406E-03 (-0.9108386E-04) number of electron 559.9999997 magnetization augmentation part 35.1479363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.2527 1.0222 1.0222 free energy = -0.676372071103E+03 energy without entropy= -0.676372071103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.2753586E-05 (-0.1371501E-04) number of electron 559.9999997 magnetization augmentation part 35.1469400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.4205 1.1226 1.1226 0.8391 free energy = -0.676372068350E+03 energy without entropy= -0.676372068350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.4140209E-05 (-0.3331859E-05) number of electron 559.9999997 magnetization augmentation part 35.1469400 magnetization free energy = -0.676372072490E+03 energy without entropy= -0.676372072490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6570 2 -35.6570 3 -35.3479 4 -35.3479 5 -35.3773 6 -35.3773 7 -35.3773 8 -35.3773 9 -39.7298 10 -40.0200 11 -39.4199 12 -39.4199 13 -39.2826 14 -39.2826 15 -39.2826 16 -39.2826 17 -95.1763 18 -95.1763 19 -95.1763 20 -95.1763 21 -95.0315 22 -95.0315 23 -95.0315 24 -95.0315 25 -93.9699 26 -93.9699 27 -93.6486 28 -93.6486 29 -93.5059 30 -93.5059 31 -93.5059 32 -93.5059 33 -74.5873 34 -74.5873 35 -74.5873 36 -74.5873 37 -74.6138 38 -74.6138 39 -74.6138 40 -74.6138 41 -74.6820 42 -74.6820 43 -74.6820 44 -74.6820 45 -74.7909 46 -74.7909 47 -74.7909 48 -74.7909 49 -74.6952 50 -74.6952 51 -74.6952 52 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0.120E-12 -.882E+02 0.197E+00 0.000E+00 0.812E+01 -.197E-03 -.170E-07 -.179E-03 ----------------------------------------------------------------------------------------------- -.133E-09 -.208E-09 0.140E-09 -.254E-12 0.723E-12 0.171E-12 0.264E-14 -.178E-14 -.888E-14 -.638E-11 -.235E-11 -.241E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32515 0.00000 3.97937 -0.024405 -0.000000 -0.000037 5.54704 0.00000 5.53147 0.024405 -0.000000 0.000037 2.98258 0.00000 8.99332 -0.015129 -0.000000 0.009606 15.88961 0.00000 0.51752 0.015129 -0.000000 -0.009606 22.79459 5.11509 8.06613 0.007990 -0.000392 -0.013518 15.81529 5.11509 1.33256 -0.007990 -0.000392 0.013518 5.94645 3.26468 1.38863 -0.007990 0.000392 0.013518 12.92574 3.26468 8.12221 0.007990 0.000392 -0.013518 9.43610 0.00000 4.75542 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50167 4.18989 4.78346 -0.000000 -0.000000 0.000000 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16.11648 3.28783 6.74110 0.051344 0.011012 0.040040 6.24763 5.09195 6.79718 0.051344 -0.011012 0.040040 12.62456 5.09195 2.71366 -0.051344 -0.011012 -0.040040 12.99268 0.00000 7.65544 0.004212 -0.000000 -0.008172 5.87951 0.00000 1.85540 -0.004212 -0.000000 0.008172 12.12077 0.00000 8.99897 -0.002347 -0.000000 -0.000410 6.75142 0.00000 0.51187 0.002347 -0.000000 0.000410 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3720724898 eV energy without entropy= -676.3720724898 energy(sigma->0) = -676.37207249 d Force = 0.7777714E-02[ 0.353E-02, 0.120E-01] d Energy = 0.7960794E-02-0.183E-03 d Force = 0.7003218E+00[ 0.724E+00, 0.676E+00] d Ewald = 0.2227425E+01-0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5946982E-04 (-0.5903736E-01) number of electron 559.9999996 magnetization augmentation part 35.1444116 magnetization free energy = -0.676372127819E+03 energy without entropy= -0.676372127819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.8602236E-03 (-0.1230530E-02) number of electron 559.9999996 magnetization augmentation part 35.1467237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 1.0543 free energy = -0.676372988043E+03 energy without entropy= -0.676372988043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1346177E-03 (-0.3488310E-04) number of electron 559.9999996 magnetization augmentation part 35.1484634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.0678 1.7501 free energy = -0.676372853425E+03 energy without entropy= -0.676372853425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.3318737E-04 (-0.1557818E-04) number of electron 559.9999996 magnetization augmentation part 35.1485514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 2.2631 1.0199 1.0199 free energy = -0.676372820238E+03 energy without entropy= -0.676372820238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) : 0.1651497E-06 (-0.2289171E-05) number of electron 559.9999996 magnetization augmentation part 35.1485514 magnetization free energy = -0.676372820073E+03 energy without entropy= -0.676372820073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6588 2 -35.6588 3 -35.3475 4 -35.3475 5 -35.3786 6 -35.3786 7 -35.3786 8 -35.3786 9 -39.7297 10 -40.0184 11 -39.4184 12 -39.4184 13 -39.2845 14 -39.2845 15 -39.2845 16 -39.2845 17 -95.1752 18 -95.1752 19 -95.1752 20 -95.1752 21 -95.0304 22 -95.0304 23 -95.0304 24 -95.0304 25 -93.9732 26 -93.9732 27 -93.6481 28 -93.6481 29 -93.5048 30 -93.5048 31 -93.5048 32 -93.5048 33 -74.5968 34 -74.5968 35 -74.5968 36 -74.5968 37 -74.6122 38 -74.6122 39 -74.6122 40 -74.6122 41 -74.6802 42 -74.6802 43 -74.6802 44 -74.6802 45 -74.7935 46 -74.7935 47 -74.7935 48 -74.7935 49 -74.6909 50 -74.6909 51 -74.6909 52 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0.193E-13 -.883E+02 0.190E+00 0.000E+00 0.813E+01 -.126E-03 -.285E-07 -.301E-04 ----------------------------------------------------------------------------------------------- -.144E-09 -.651E-10 -.666E-11 -.160E-13 -.205E-12 0.000E+00 -.180E-14 0.000E+00 0.355E-14 0.225E-11 -.115E-10 0.743E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32515 0.00000 3.97882 -0.024944 -0.000000 -0.001260 5.54585 0.00000 5.53121 0.024944 -0.000000 0.001260 2.98187 0.00000 8.99440 -0.017133 -0.000000 0.009480 15.88913 0.00000 0.51564 0.017133 -0.000000 -0.009480 22.79417 5.11431 8.06437 0.008346 -0.000402 -0.013838 15.81452 5.11431 1.33109 -0.008346 -0.000402 0.013838 5.94568 3.26335 1.38838 -0.008346 0.000402 0.013838 12.92533 3.26335 8.12165 0.008346 0.000402 -0.013838 9.43550 0.00000 4.75502 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50108 4.18883 4.78366 -0.000000 -0.000000 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16.11544 3.28606 6.74047 0.069110 0.012996 0.051489 6.24660 5.09160 6.79775 0.069110 -0.012996 0.051489 12.62441 5.09160 2.71228 -0.069110 -0.012996 -0.051489 12.99169 0.00000 7.65462 0.004758 -0.000000 -0.005356 5.87932 0.00000 1.85541 -0.004758 -0.000000 0.005356 12.11894 0.00000 8.99804 0.001511 -0.000000 0.008641 6.75207 0.00000 0.51199 -0.001511 -0.000000 -0.008641 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3728200728 eV energy without entropy= -676.3728200728 energy(sigma->0) = -676.37282007 d Force = 0.7211825E-03[-0.296E-04, 0.147E-02] d Energy = 0.7475830E-03-0.264E-04 d Force = 0.3084188E+00[ 0.313E+00, 0.304E+00] d Ewald = 0.9451051E+00-0.637E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3872136E-02 (-0.1059004E+00) number of electron 559.9999996 magnetization augmentation part 35.1435527 magnetization free energy = -0.676376692374E+03 energy without entropy= -0.676376692374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1630895E-02 (-0.2209766E-02) number of electron 559.9999996 magnetization augmentation part 35.1448581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 1.0092 free energy = -0.676378323268E+03 energy without entropy= -0.676378323268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2314516E-03 (-0.5856728E-04) number of electron 559.9999996 magnetization augmentation part 35.1458778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 1.0273 1.7769 free energy = -0.676378091817E+03 energy without entropy= -0.676378091817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.6337596E-04 (-0.2857927E-04) number of electron 559.9999996 magnetization augmentation part 35.1459014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.2449 0.9944 0.9944 free energy = -0.676378028441E+03 energy without entropy= -0.676378028441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.4775211E-07 (-0.4548786E-05) number of electron 559.9999996 magnetization augmentation part 35.1459014 magnetization free energy = -0.676378028489E+03 energy without entropy= -0.676378028489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6597 2 -35.6597 3 -35.3501 4 -35.3501 5 -35.3782 6 -35.3782 7 -35.3782 8 -35.3782 9 -39.7250 10 -40.0237 11 -39.4156 12 -39.4156 13 -39.2867 14 -39.2867 15 -39.2867 16 -39.2867 17 -95.1743 18 -95.1743 19 -95.1743 20 -95.1743 21 -95.0337 22 -95.0337 23 -95.0337 24 -95.0337 25 -93.9785 26 -93.9785 27 -93.6487 28 -93.6487 29 -93.5031 30 -93.5031 31 -93.5031 32 -93.5031 33 -74.5932 34 -74.5932 35 -74.5932 36 -74.5932 37 -74.6156 38 -74.6156 39 -74.6156 40 -74.6156 41 -74.6814 42 -74.6814 43 -74.6814 44 -74.6814 45 -74.7894 46 -74.7894 47 -74.7894 48 -74.7894 49 -74.6969 50 -74.6969 51 -74.6969 52 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0.768E-13 -.883E+02 0.181E+00 0.000E+00 0.812E+01 -.105E-02 -.257E-07 -.550E-04 ----------------------------------------------------------------------------------------------- 0.417E-10 0.258E-10 0.163E-09 -.291E-12 0.755E-12 0.313E-12 -.713E-14 0.293E-13 -.355E-14 -.202E-10 -.148E-10 -.102E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32467 0.00000 3.97876 -0.027287 -0.000000 -0.002678 5.54459 0.00000 5.53150 0.027287 -0.000000 0.002678 2.98094 0.00000 8.99670 -0.016846 -0.000000 0.007816 15.88832 0.00000 0.51355 0.016846 -0.000000 -0.007816 22.79334 5.11340 8.06319 0.006349 -0.001125 -0.013511 15.81309 5.11340 1.32986 -0.006349 -0.001125 0.013511 5.94450 3.26170 1.38846 -0.006349 0.001125 0.013511 12.92476 3.26170 8.12179 0.006349 0.001125 -0.013511 9.43463 0.00000 4.75513 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50033 4.18755 4.78443 -0.000000 -0.000000 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2.26906 8.12710 -0.069493 0.032287 0.018573 11.19946 2.26906 1.38315 0.069493 0.032287 -0.018573 19.84530 6.58568 2.18842 0.008352 -0.030514 0.006405 18.76113 6.58568 7.20463 -0.008352 -0.030514 -0.006405 8.89254 1.78942 7.26323 -0.008352 0.030514 -0.006405 9.97671 1.78942 2.24702 0.008352 0.030514 0.006405 20.33911 1.86198 6.12092 -0.009321 -0.029469 -0.009619 18.26732 1.86198 3.27213 0.009321 -0.029469 0.009619 8.39873 6.51311 3.33073 0.009321 0.029469 0.009619 10.47052 6.51311 6.17952 -0.009321 0.029469 -0.009619 19.01719 1.71805 6.94433 0.045735 -0.008213 0.013336 19.58924 1.71805 2.44871 -0.045735 -0.008213 -0.013336 9.72065 6.65704 2.50732 -0.045735 0.008213 -0.013336 9.14860 6.65704 7.00294 0.045735 0.008213 0.013336 3.71250 2.12090 3.19614 -0.011067 0.023544 -0.002471 15.15675 2.12090 6.31411 0.011067 0.023544 0.002471 25.02534 6.25420 6.25550 0.011067 -0.023544 0.002471 13.58109 6.25420 3.13754 -0.011067 -0.023544 -0.002471 22.49185 3.28398 2.65190 -0.016298 0.000611 -0.018663 16.11458 3.28398 6.74114 0.016298 0.000611 0.018663 6.24599 5.09111 6.79975 0.016298 -0.000611 0.018663 12.62326 5.09111 2.71051 -0.016298 -0.000611 -0.018663 12.99032 0.00000 7.65446 0.003059 -0.000000 -0.002131 5.87894 0.00000 1.85579 -0.003059 -0.000000 0.002131 12.11651 0.00000 8.99799 0.003652 -0.000000 0.002731 6.75275 0.00000 0.51227 -0.003652 -0.000000 -0.002731 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3780284886 eV energy without entropy= -676.3780284886 energy(sigma->0) = -676.37802849 d Force = 0.5035304E-02[ 0.400E-02, 0.607E-02] d Energy = 0.5208416E-02-0.173E-03 d Force = 0.3291631E+01[ 0.330E+01, 0.329E+01] d Ewald = 0.3465125E+01-0.173E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005208 1 .order -0.005206 -0.006218 -0.004194 (g-gl).g = 0.356E-01 g.g = 0.292E-01 gl.gl = 0.351E-01 g(Force) = 0.286E-01 g(Stress)= 0.542E-03 ortho =-0.183E-04 gamma = 1.01494 trial = 0.21324 opt step = 0.65498 (harmonic = 0.65498) maximal distance =0.01412031 next E = -676.382370 (d E = -0.00955) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1376363E-02 (-0.4541552E+00) number of electron 559.9999996 magnetization augmentation part 35.1363516 magnetization free energy = -0.676376652077E+03 energy without entropy= -0.676376652077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.6946112E-02 (-0.9443782E-02) number of electron 559.9999996 magnetization augmentation part 35.1394141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 1.0072 free energy = -0.676383598189E+03 energy without entropy= -0.676383598189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.9898738E-03 (-0.2496521E-03) number of electron 559.9999996 magnetization augmentation part 35.1412091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 1.0293 1.7753 free energy = -0.676382608316E+03 energy without entropy= -0.676382608316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.2778678E-03 (-0.1233450E-03) number of electron 559.9999996 magnetization augmentation part 35.1411906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 2.2419 0.9928 0.9928 free energy = -0.676382330448E+03 energy without entropy= -0.676382330448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) : 0.1915469E-05 (-0.1997328E-04) number of electron 559.9999996 magnetization augmentation part 35.1408782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.4274 1.1098 1.1098 0.8398 free energy = -0.676382328532E+03 energy without entropy= -0.676382328532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.2576235E-05 (-0.5262206E-05) number of electron 559.9999996 magnetization augmentation part 35.1408782 magnetization free energy = -0.676382331109E+03 energy without entropy= -0.676382331109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6612 2 -35.6612 3 -35.3567 4 -35.3567 5 -35.3772 6 -35.3772 7 -35.3772 8 -35.3772 9 -39.7129 10 -40.0369 11 -39.4096 12 -39.4096 13 -39.2912 14 -39.2912 15 -39.2912 16 -39.2912 17 -95.1719 18 -95.1719 19 -95.1719 20 -95.1719 21 -95.0410 22 -95.0410 23 -95.0410 24 -95.0410 25 -93.9902 26 -93.9902 27 -93.6510 28 -93.6510 29 -93.4992 30 -93.4992 31 -93.4992 32 -93.4992 33 -74.5879 34 -74.5879 35 -74.5879 36 -74.5879 37 -74.6222 38 -74.6222 39 -74.6222 40 -74.6222 41 -74.6844 42 -74.6844 43 -74.6844 44 -74.6844 45 -74.7794 46 -74.7794 47 -74.7794 48 -74.7794 49 -74.7083 50 -74.7083 51 -74.7083 52 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0.470E+01 0.769E-12 -.884E+02 0.164E+00 0.424E-21 0.812E+01 -.173E-02 -.400E-07 -.525E-03 ----------------------------------------------------------------------------------------------- -.123E-09 -.144E-09 0.635E-09 -.595E-13 -.392E-12 -.711E-13 -.266E-14 0.444E-15 -.533E-14 0.109E-10 0.174E-10 -.270E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32366 0.00000 3.97864 -0.032009 0.000000 -0.005679 5.54196 0.00000 5.53208 0.032009 0.000000 0.005679 2.97900 0.00000 9.00148 -0.016059 0.000000 0.004383 15.88662 0.00000 0.50924 0.016059 0.000000 -0.004383 22.79164 5.11150 8.06074 0.002111 -0.002581 -0.012931 15.81010 5.11150 1.32729 -0.002111 -0.002581 0.012931 5.94204 3.25827 1.38863 -0.002111 0.002581 0.012931 12.92357 3.25827 8.12208 0.002111 0.002581 -0.012931 9.43281 0.00000 4.75536 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49878 4.18489 4.78603 -0.000000 0.000000 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-0.024225 -0.048688 6.24473 5.09009 6.80388 -0.090927 0.024225 -0.048688 12.62088 5.09009 2.70684 0.090927 0.024225 0.048688 12.98748 0.00000 7.65414 -0.001414 0.000000 0.004885 5.87814 0.00000 1.85658 0.001414 0.000000 -0.004885 12.11147 0.00000 8.99787 0.007889 0.000000 -0.009981 6.75414 0.00000 0.51284 -0.007889 0.000000 0.009981 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3823311086 eV energy without entropy= -676.3823311086 energy(sigma->0) = -676.38233111 d Force = 0.3860921E-02[-0.567E-03, 0.829E-02] d Energy = 0.4302620E-02-0.442E-03 d Force = 0.6842025E+01[ 0.686E+01, 0.682E+01] d Ewald = 0.7213258E+01-0.371E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.4756564E-02 (-0.2128858E+00) number of electron 559.9999998 magnetization augmentation part 35.1359926 magnetization free energy = -0.676387085096E+03 energy without entropy= -0.676387085096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.3176590E-02 (-0.4619702E-02) number of electron 559.9999998 magnetization augmentation part 35.1394467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 0.9884 free energy = -0.676390261686E+03 energy without entropy= -0.676390261686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4977721E-03 (-0.1330001E-03) number of electron 559.9999998 magnetization augmentation part 35.1400741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 1.0002 1.8998 free energy = -0.676389763913E+03 energy without entropy= -0.676389763913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1490179E-03 (-0.6868409E-04) number of electron 559.9999998 magnetization augmentation part 35.1398275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 2.2899 0.9402 0.9402 free energy = -0.676389614896E+03 energy without entropy= -0.676389614896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.7379349E-06 (-0.1115997E-04) number of electron 559.9999998 magnetization augmentation part 35.1395216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 2.4251 0.8505 1.1043 1.1043 free energy = -0.676389615633E+03 energy without entropy= -0.676389615633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) :-0.7667986E-06 (-0.4028913E-05) number of electron 559.9999998 magnetization augmentation part 35.1395216 magnetization free energy = -0.676389616400E+03 energy without entropy= -0.676389616400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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10295.08356 0.06401 0.00459 17.43210 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.9281712 -0.0030910 0.1946910 0.0000000 0.0000000 0.0768420 in kB -0.9351494 -0.0031142 0.1961548 0.0000000 0.0000000 0.0774198 external PRESSURE = -0.2473696 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.22 direct lattice vectors reciprocal lattice vectors 19.731601889 0.000000000 -0.126293100 0.050709489 -0.059760252 0.004588167 9.865800944 8.366765256 -0.063146550 0.000000000 0.119520504 0.000000000 -0.872045792 0.000000000 9.638053429 0.000664476 0.000000000 0.103815512 length of vectors 19.732006057 12.936026307 9.677424129 0.078509817 0.119520504 0.103817639 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.31991 0.00000 3.97874 -0.030631 -0.000000 -0.008654 5.53965 0.00000 5.53302 0.030631 0.000000 0.008654 2.97688 0.00000 9.00538 -0.016983 -0.000000 0.002305 15.88268 0.00000 0.50638 0.016983 0.000000 -0.002305 22.78606 5.11047 8.05961 -0.000365 -0.003599 -0.010499 15.80510 5.11047 1.32586 0.000365 -0.003599 0.010499 5.93930 3.25629 1.38901 0.000365 0.003599 0.010499 12.92026 3.25629 8.12276 -0.000365 0.003599 -0.010499 9.42978 0.00000 4.75588 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49688 4.18338 4.78745 0.000000 0.000000 0.000000 14.36268 4.18338 4.72431 0.000000 0.000000 0.000000 19.50949 4.16483 2.27439 -0.000332 -0.002696 -0.011764 19.08167 4.16483 7.11107 0.000332 -0.002696 0.011764 9.21587 4.20193 7.17422 0.000332 0.002696 0.011764 9.64369 4.20193 2.33754 -0.000332 0.002696 -0.011764 21.20401 5.56760 4.87076 -0.047768 -0.037889 0.003011 17.38714 5.56760 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3896164003 eV energy without entropy= -676.3896164003 energy(sigma->0) = -676.38961640 d Force = 0.6770675E-02[ 0.542E-02, 0.812E-02] d Energy = 0.7285292E-02-0.515E-03 d Force = 0.5330276E+01[ 0.534E+01, 0.532E+01] d Ewald = 0.5475368E+01-0.145E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007285 1 .order -0.007276 -0.008853 -0.005698 (g-gl).g = 0.266E-01 g.g = 0.296E-01 gl.gl = 0.292E-01 g(Force) = 0.281E-01 g(Stress)= 0.147E-02 ortho =-0.240E-03 gamma = 0.91256 trial = 0.30159 opt step = 0.84624 (harmonic = 0.84624) maximal distance =0.02011468 next E = -676.394752 (d E = -0.01242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3069768E-02 (-0.6933468E+00) number of electron 560.0000005 magnetization augmentation part 35.1310165 magnetization free energy = -0.676386545865E+03 energy without entropy= -0.676386545865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1027039E-01 (-0.1497533E-01) number of electron 560.0000005 magnetization augmentation part 35.1376113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 0.9847 free energy = -0.676396816257E+03 energy without entropy= -0.676396816257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1615232E-02 (-0.4303880E-03) number of electron 560.0000005 magnetization augmentation part 35.1383171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 0.9983 1.8994 free energy = -0.676395201025E+03 energy without entropy= -0.676395201025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4953349E-03 (-0.2242117E-03) number of electron 560.0000005 magnetization augmentation part 35.1377510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.2930 0.9414 0.9414 free energy = -0.676394705690E+03 energy without entropy= -0.676394705690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.4733374E-06 (-0.3683045E-04) number of electron 560.0000005 magnetization augmentation part 35.1371989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.4282 0.8486 1.1071 1.1071 free energy = -0.676394705217E+03 energy without entropy= -0.676394705217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1097462E-05 (-0.1323267E-04) number of electron 560.0000005 magnetization augmentation part 35.1370945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.5212 1.2188 1.2188 0.9175 0.9175 free energy = -0.676394706314E+03 energy without entropy= -0.676394706314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3906 total energy-change (2. order) : 0.4265901E-05 (-0.1229071E-05) number of electron 560.0000005 magnetization augmentation part 35.1370945 magnetization free energy = -0.676394702048E+03 energy without entropy= -0.676394702048E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6770 2 -35.6770 3 -35.3639 4 -35.3639 5 -35.3735 6 -35.3735 7 -35.3735 8 -35.3735 9 -39.7260 10 -40.0273 11 -39.4162 12 -39.4161 13 -39.2849 14 -39.2849 15 -39.2849 16 -39.2849 17 -95.1905 18 -95.1905 19 -95.1905 20 -95.1905 21 -95.0350 22 -95.0350 23 -95.0350 24 -95.0350 25 -94.0008 26 -94.0008 27 -93.6552 28 -93.6552 29 -93.4934 30 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-0.009212 15.13655 2.11171 6.31017 0.014474 -0.018874 0.009212 24.99827 6.24962 6.24376 0.014474 0.018874 0.009212 13.57378 6.24962 3.13707 -0.014474 0.018874 -0.009212 22.47514 3.27151 2.63640 0.009387 -0.009131 0.006086 16.09691 3.27151 6.74443 -0.009387 -0.009131 -0.006086 6.23520 5.08983 6.81084 -0.009387 0.009131 -0.006086 12.61342 5.08983 2.70281 0.009387 0.009131 0.006086 12.97511 0.00000 7.65554 0.001569 0.000000 0.015398 5.87351 0.00000 1.85810 -0.001569 0.000000 -0.015398 12.09609 0.00000 8.99944 0.012328 0.000000 -0.041630 6.75252 0.00000 0.51421 -0.012328 0.000000 0.041630 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3947020482 eV energy without entropy= -676.3947020482 energy(sigma->0) = -676.39470205 d Force = 0.5301237E-02[ 0.817E-03, 0.979E-02] d Energy = 0.5085648E-02 0.216E-03 d Force = 0.9693037E+01[ 0.974E+01, 0.965E+01] d Ewald = 0.9973082E+01-0.280E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.3409417E-02 (-0.2278521E+00) number of electron 560.0000009 magnetization augmentation part 35.1306048 magnetization free energy = -0.676398115731E+03 energy without entropy= -0.676398115731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3634562E-02 (-0.5431970E-02) number of electron 560.0000009 magnetization augmentation part 35.1371798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 free energy = -0.676401750293E+03 energy without entropy= -0.676401750293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5306374E-03 (-0.1808782E-03) number of electron 560.0000009 magnetization augmentation part 35.1401891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 1.1297 1.5142 free energy = -0.676401219655E+03 energy without entropy= -0.676401219655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1158340E-03 (-0.6014733E-04) number of electron 560.0000009 magnetization augmentation part 35.1396558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.1385 1.0465 1.0465 free energy = -0.676401103821E+03 energy without entropy= -0.676401103821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6262 total energy-change (2. order) : 0.8167932E-05 (-0.8110399E-05) number of electron 560.0000009 magnetization augmentation part 35.1396558 magnetization free energy = -0.676401095654E+03 energy without entropy= -0.676401095654E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6756 2 -35.6756 3 -35.3618 4 -35.3618 5 -35.3686 6 -35.3686 7 -35.3686 8 -35.3686 9 -39.7174 10 -40.0293 11 -39.4046 12 -39.4046 13 -39.2949 14 -39.2949 15 -39.2949 16 -39.2949 17 -95.1946 18 -95.1946 19 -95.1946 20 -95.1946 21 -95.0333 22 -95.0333 23 -95.0333 24 -95.0333 25 -94.0049 26 -94.0049 27 -93.6562 28 -93.6562 29 -93.4895 30 -93.4895 31 -93.4895 32 -93.4895 33 -74.5703 34 -74.5703 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2.10934 6.30940 0.014547 -0.015615 0.009286 24.99152 6.24822 6.24143 0.014547 0.015615 0.009286 13.57149 6.24822 3.13708 -0.014547 0.015615 -0.009286 22.47123 3.26803 2.63356 -0.021158 -0.000478 -0.014014 16.09178 3.26803 6.74495 0.021158 -0.000478 0.014014 6.23199 5.08953 6.81292 0.021158 0.000478 0.014014 12.61144 5.08953 2.70153 -0.021158 0.000478 -0.014014 12.97134 0.00000 7.65595 -0.000610 -0.000000 0.018475 5.87209 0.00000 1.85850 0.000610 -0.000000 -0.018475 12.09133 0.00000 8.99893 0.014712 -0.000000 -0.003998 6.75210 0.00000 0.51552 -0.014712 -0.000000 0.003998 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4010956535 eV energy without entropy= -676.4010956535 energy(sigma->0) = -676.40109565 d Force = 0.6763228E-02[ 0.360E-02, 0.993E-02] d Energy = 0.6393605E-02 0.370E-03 d Force = 0.1597734E+01[ 0.161E+01, 0.158E+01] d Ewald = 0.2878929E+01-0.128E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006394 1 .order -0.006417 -0.009575 -0.003260 (g-gl).g = 0.337E-01 g.g = 0.338E-01 gl.gl = 0.296E-01 g(Force) = 0.330E-01 g(Stress)= 0.740E-03 ortho =-0.241E-03 gamma = 1.14052 trial = 0.28569 opt step = 0.43321 (harmonic = 0.43321) maximal distance =0.01449553 next E = -676.401961 (d E = -0.00726) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) : 0.2480145E-04 (-0.6064080E-01) number of electron 560.0000012 magnetization augmentation part 35.1353627 magnetization free energy = -0.676401079020E+03 energy without entropy= -0.676401079020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.9907065E-03 (-0.1448942E-02) number of electron 560.0000012 magnetization augmentation part 35.1386984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 1.1389 free energy = -0.676402069726E+03 energy without entropy= -0.676402069726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1400387E-03 (-0.4522298E-04) number of electron 560.0000012 magnetization augmentation part 35.1403468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 1.1078 1.5634 free energy = -0.676401929688E+03 energy without entropy= -0.676401929688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.2972316E-04 (-0.1559132E-04) number of electron 560.0000012 magnetization augmentation part 35.1400923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.2074 1.0492 1.0492 free energy = -0.676401899965E+03 energy without entropy= -0.676401899965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4774 total energy-change (2. order) : 0.1589018E-05 (-0.2058040E-05) number of electron 560.0000012 magnetization augmentation part 35.1400923 magnetization free energy = -0.676401898376E+03 energy without entropy= -0.676401898376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6737 2 -35.6737 3 -35.3601 4 -35.3601 5 -35.3651 6 -35.3651 7 -35.3651 8 -35.3651 9 -39.7124 10 -40.0313 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------------------------------------------------------------------------------------- Total 0.4625174 -0.0424046 -0.4295003 0.0000000 0.0000000 0.5146870 in kB 0.4662796 -0.0427495 -0.4329940 0.0000000 0.0000000 0.5188735 external PRESSURE = -0.0031546 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.25 direct lattice vectors reciprocal lattice vectors 19.717585042 0.000000000 -0.137550660 0.050748310 -0.059840063 0.004610019 9.858792521 8.355606229 -0.068775330 0.000000000 0.119680125 0.000000000 -0.876833318 0.000000000 9.652412506 0.000723183 0.000000000 0.103666737 length of vectors 19.718064816 12.923493161 9.692156822 0.078596923 0.119680125 0.103669260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.033367 0.025807 0.008608 19.01394 1.68751 6.96064 0.047744 -0.003467 -0.000009 19.54440 1.68751 2.41667 -0.047744 -0.003467 0.000009 9.68561 6.66810 2.48544 -0.047744 0.003467 0.000009 9.15514 6.66810 7.02942 0.047744 0.003467 -0.000009 3.71151 2.10811 3.20585 -0.014522 -0.014159 -0.009318 15.12924 2.10811 6.30901 0.014522 -0.014159 0.009318 24.98803 6.24749 6.24023 0.014522 0.014159 0.009318 13.57031 6.24749 3.13708 -0.014522 0.014159 -0.009318 22.46921 3.26623 2.63210 -0.036500 0.003926 -0.024267 16.08913 3.26623 6.74522 0.036500 0.003926 0.024267 6.23033 5.08937 6.81399 0.036500 -0.003926 0.024267 12.61042 5.08937 2.70087 -0.036500 -0.003926 -0.024267 12.96940 0.00000 7.65615 -0.001778 -0.000000 0.020049 5.87135 0.00000 1.85871 0.001778 -0.000000 -0.020049 12.08887 0.00000 8.99867 0.015917 -0.000000 0.015461 6.75189 0.00000 0.51619 -0.015917 -0.000000 -0.015461 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4018983757 eV energy without entropy= -676.4018983757 energy(sigma->0) = -676.40189838 d Force = 0.1014237E-02[ 0.171E-03, 0.186E-02] d Energy = 0.8027221E-03 0.212E-03 d Force = 0.8373524E+00[ 0.841E+00, 0.833E+00] d Ewald = 0.1503063E+01-0.666E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.3694608E-02 (-0.1234997E+00) number of electron 560.0000015 magnetization augmentation part 35.1351439 magnetization free energy = -0.676405594573E+03 energy without entropy= -0.676405594573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.2124873E-02 (-0.2718745E-02) number of electron 560.0000015 magnetization augmentation part 35.1393138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.676407719446E+03 energy without entropy= -0.676407719446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2050613E-03 (-0.6454497E-04) number of electron 560.0000015 magnetization augmentation part 35.1418113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 1.0205 1.8146 free energy = -0.676407514385E+03 energy without entropy= -0.676407514385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.5012316E-04 (-0.3450239E-04) number of electron 560.0000015 magnetization augmentation part 35.1418748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 2.2739 0.9821 0.9821 free energy = -0.676407464262E+03 energy without entropy= -0.676407464262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) :-0.2776142E-05 (-0.6019991E-05) number of electron 560.0000015 magnetization augmentation part 35.1418748 magnetization free energy = -0.676407467038E+03 energy without entropy= -0.676407467038E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6763 2 -35.6763 3 -35.3635 4 -35.3635 5 -35.3632 6 -35.3632 7 -35.3632 8 -35.3632 9 -39.7080 10 -40.0381 11 -39.3912 12 -39.3912 13 -39.2987 14 -39.2987 15 -39.2987 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occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.003 -0.042 0.000 0.003 0.043 0.000 0.000 0.000 -0.000 0.000 -0.007 0.198 0.000 0.034 0.087 0.000 -0.032 -0.062 0.000 0.000 0.002 -0.000 0.001 0.000 0.000 3.124 0.000 0.000 -1.107 0.000 0.000 0.039 0.006 0.000 0.000 0.000 -0.003 0.034 0.000 3.134 -0.018 0.000 -1.132 0.019 0.000 0.000 0.024 -0.010 -0.012 -0.042 0.087 0.000 -0.018 3.150 0.000 0.019 -1.141 0.000 0.000 -0.031 -0.023 0.010 0.000 0.000 -1.107 0.000 0.000 1.100 0.000 0.000 -0.030 -0.007 0.000 0.000 0.000 0.003 -0.032 0.000 -1.132 0.019 0.000 1.139 -0.021 0.000 0.000 -0.020 0.012 0.011 0.043 -0.062 0.000 0.019 -1.141 0.000 -0.021 1.142 0.000 0.000 0.024 0.020 -0.006 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.007 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.000 0.002 0.000 0.024 -0.031 0.000 -0.020 0.024 0.000 0.000 0.005 0.002 -0.001 -0.000 -0.000 0.000 -0.010 -0.023 0.000 0.012 0.020 0.000 0.000 0.002 0.003 -0.001 0.000 0.001 0.000 -0.012 0.010 0.000 0.011 -0.006 0.000 0.000 -0.001 -0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1086.70462 1086.70462 1086.70462 Ewald -4882.12112 -7591.77913 -7659.28177 0.00000 0.00000 298.22585 Hartree 6092.55484 4253.25145 4332.08838 0.00002 -0.00001 282.26557 E(xc) -2504.43420 -2509.60809 -2509.37455 0.00011 0.00001 0.51216 Local -9363.12596 -5023.42313 -5005.07231 0.00126 0.00001 -599.92900 n-local -687.18835 -694.13196 -696.40581 0.00262 0.00012 -1.46733 augment 154.57676 167.30716 164.38440 -0.00060 -0.00011 2.02706 Kinetic 10103.87716 10311.92310 10286.38776 0.06486 0.00461 18.67367 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.8437553 0.2440383 -0.5692803 0.0000000 0.0000000 0.3079803 in kB 0.8507726 0.2460679 -0.5740149 0.0000000 0.0000000 0.3105416 external PRESSURE = 0.1742752 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.96 direct lattice vectors reciprocal lattice vectors 19.715933661 0.000000000 -0.138551886 0.050752805 -0.059859370 0.004611476 9.857966830 8.352911220 -0.069275943 0.000000000 0.119718739 0.000000000 -0.877234520 0.000000000 9.654634006 0.000728344 0.000000000 0.103643383 length of vectors 19.716420485 12.921123598 9.694405510 0.078614611 0.119718739 0.103645942 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.00000 5.53679 0.031577 0.000000 0.015967 2.96896 0.00000 9.01946 -0.016539 0.000000 -0.006088 15.86974 0.00000 0.49662 0.016539 0.000000 0.006088 22.76754 5.10511 8.05556 -0.000596 -0.008797 -0.003139 15.78709 5.10511 1.32198 0.000596 -0.008797 0.003139 5.92912 3.24781 1.39125 0.000596 0.008797 0.003139 12.90958 3.24781 8.12483 -0.000596 0.008797 -0.003139 9.41935 0.00000 4.75804 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49037 4.17646 4.79268 0.000000 0.000000 -0.000000 14.34833 4.17646 4.72340 0.000000 0.000000 0.000000 19.49701 4.15926 2.26836 -0.024865 -0.046043 -0.045295 19.05762 4.15926 7.10917 0.024865 -0.046043 0.045295 9.19966 4.19366 7.17845 0.024865 0.046043 0.045295 9.63904 4.19366 2.33763 -0.024865 0.046043 -0.045295 21.17986 5.54878 4.87162 0.052251 0.047711 -0.011781 17.37478 5.54878 4.50591 -0.052251 0.047711 0.011781 7.51681 2.80413 4.57518 -0.052251 -0.047711 0.011781 11.32189 2.80413 4.94090 0.052251 -0.047711 -0.011781 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19.01649 1.68386 6.96318 0.039815 0.015111 -0.010449 19.53814 1.68386 2.41435 -0.039815 0.015111 0.010449 9.68018 6.66905 2.48362 -0.039815 -0.015111 0.010449 9.15852 6.66905 7.03246 0.039815 -0.015111 -0.010449 3.71143 2.10622 3.20688 -0.012048 0.002148 -0.004182 15.12727 2.10622 6.30920 0.012048 0.002148 0.004182 24.98523 6.24669 6.23993 0.012048 -0.002148 0.004182 13.56940 6.24669 3.13760 -0.012048 -0.002148 -0.004182 22.46729 3.26383 2.63095 -0.007059 0.003530 -0.002236 16.08735 3.26383 6.74658 0.007059 0.003530 0.002236 6.22938 5.08908 6.81586 0.007059 -0.003530 0.002236 12.60932 5.08908 2.70023 -0.007059 -0.003530 -0.002236 12.96789 0.00000 7.65714 0.010062 0.000000 0.012727 5.87081 0.00000 1.85894 -0.010062 0.000000 -0.012727 12.08695 0.00000 8.99882 0.012694 0.000000 0.018828 6.75175 0.00000 0.51726 -0.012694 0.000000 -0.018828 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4074670380 eV energy without entropy= -676.4074670380 energy(sigma->0) = -676.40746704 d Force = 0.5823695E-02[ 0.477E-02, 0.687E-02] d Energy = 0.5568662E-02 0.255E-03 d Force =-0.1651975E+01[-0.164E+01,-0.166E+01] d Ewald =-0.5510382E+00-0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005569 1 .order -0.005583 -0.006702 -0.004465 (g-gl).g = 0.215E-01 g.g = 0.214E-01 gl.gl = 0.338E-01 g(Force) = 0.211E-01 g(Stress)= 0.345E-03 ortho =-0.245E-03 gamma = 0.63712 trial = 0.31519 opt step = 0.94417 (harmonic = 0.94417) maximal distance =0.02511299 next E = -676.411936 (d E = -0.01004) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3053575E-02 (-0.4918856E+00) number of electron 560.0000018 magnetization augmentation part 35.1317217 magnetization free energy = -0.676404410687E+03 energy without entropy= -0.676404410687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.8409430E-02 (-0.1082350E-01) number of electron 560.0000018 magnetization augmentation part 35.1402971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 0.9823 free energy = -0.676412820116E+03 energy without entropy= -0.676412820116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8258589E-03 (-0.2599258E-03) number of electron 560.0000018 magnetization augmentation part 35.1450407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 1.0198 1.8110 free energy = -0.676411994258E+03 energy without entropy= -0.676411994258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.2102592E-03 (-0.1365698E-03) number of electron 560.0000018 magnetization augmentation part 35.1450309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.2674 0.9818 0.9818 free energy = -0.676411783998E+03 energy without entropy= -0.676411783998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) :-0.6531671E-05 (-0.2416373E-04) number of electron 560.0000018 magnetization augmentation part 35.1433189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.3731 1.1140 1.1140 0.8273 free energy = -0.676411790530E+03 energy without entropy= -0.676411790530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1177141E-05 (-0.7190040E-05) number of electron 560.0000018 magnetization augmentation part 35.1433189 magnetization free energy = -0.676411791707E+03 energy without entropy= -0.676411791707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.3724 4 -35.3724 5 -35.3604 6 -35.3604 7 -35.3604 8 -35.3604 9 -39.6969 10 -40.0529 11 -39.3797 12 -39.3797 13 -39.2898 14 -39.2898 15 -39.2898 16 -39.2898 17 -95.1781 18 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occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.003 -0.042 0.000 0.004 0.043 0.000 0.000 0.000 -0.000 0.000 -0.007 0.197 0.000 0.034 0.086 0.000 -0.032 -0.062 0.000 0.000 0.002 -0.001 0.001 0.000 0.000 3.119 0.000 0.000 -1.101 0.000 0.000 0.039 0.006 0.000 0.000 0.000 -0.003 0.034 0.000 3.127 -0.021 0.000 -1.125 0.022 0.000 0.000 0.024 -0.010 -0.012 -0.042 0.086 0.000 -0.021 3.148 0.000 0.022 -1.138 0.000 0.000 -0.030 -0.023 0.010 0.000 0.000 -1.101 0.000 0.000 1.094 0.000 0.000 -0.030 -0.006 0.000 0.000 0.000 0.004 -0.032 0.000 -1.125 0.022 0.000 1.132 -0.023 0.000 0.000 -0.020 0.012 0.011 0.043 -0.062 0.000 0.022 -1.138 0.000 -0.023 1.138 0.000 0.000 0.024 0.020 -0.006 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.000 0.002 0.000 0.024 -0.030 0.000 -0.020 0.024 0.000 0.000 0.005 0.002 -0.001 -0.000 -0.001 0.000 -0.010 -0.023 0.000 0.012 0.020 0.000 0.000 0.002 0.003 -0.001 0.000 0.001 0.000 -0.012 0.010 0.000 0.011 -0.006 0.000 0.000 -0.001 -0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1087.09782 1087.09782 1087.09782 Ewald -4879.02957 -7603.96449 -7649.15330 -0.00000 0.00000 302.72180 Hartree 6097.66288 4246.37799 4336.54112 0.00002 -0.00000 285.70460 E(xc) -2504.53659 -2509.70318 -2509.41060 0.00011 0.00001 0.52586 Local -9373.93242 -5005.52537 -5017.82128 0.00124 -0.00000 -608.03900 n-local -686.72950 -694.22170 -696.24398 0.00274 0.00011 -1.45508 augment 154.76401 167.37547 164.21119 -0.00047 0.00002 2.03231 Kinetic 10106.30595 10313.39187 10283.83239 0.06498 0.00463 18.40840 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.6025795 0.8284179 -0.9466385 0.0000000 0.0000000 -0.1010994 in kB 1.6164923 0.8356098 -0.9548567 0.0000000 0.0000000 -0.1019771 external PRESSURE = 0.4990818 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.39 direct lattice vectors reciprocal lattice vectors 19.712638284 0.000000000 -0.140549859 0.050761777 -0.059897934 0.004614382 9.856319142 8.347533256 -0.070274930 0.000000000 0.119795869 0.000000000 -0.878035128 0.000000000 9.659067069 0.000738639 0.000000000 0.103596812 length of vectors 19.713139333 12.916395668 9.698892840 0.078649940 0.119795869 0.103599445 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.017985 19.02158 1.67659 6.96825 0.025215 0.054286 -0.033473 19.52566 1.67659 2.40972 -0.025215 0.054286 0.033473 9.66934 6.67095 2.47999 -0.025215 -0.054286 0.033473 9.16526 6.67095 7.03852 0.025215 -0.054286 -0.033473 3.71126 2.10244 3.20892 -0.007178 0.035705 0.006405 15.12334 2.10244 6.30960 0.007178 0.035705 -0.006405 24.97966 6.24509 6.23932 0.007178 -0.035705 -0.006405 13.56758 6.24509 3.13865 -0.007178 -0.035705 0.006405 22.46344 3.25905 2.62866 0.050768 0.003172 0.041998 16.08380 3.25905 6.74930 -0.050768 0.003172 -0.041998 6.22748 5.08849 6.81958 -0.050768 -0.003172 -0.041998 12.60712 5.08849 2.69894 0.050768 -0.003172 0.041998 12.96488 0.00000 7.65910 0.032492 0.000000 -0.001492 5.86972 0.00000 1.85941 -0.032492 0.000000 0.001492 12.08314 0.00000 8.99913 0.005951 0.000000 0.024970 6.75147 0.00000 0.51939 -0.005951 0.000000 -0.024970 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4117917071 eV energy without entropy= -676.4117917071 energy(sigma->0) = -676.41179171 d Force = 0.5279816E-02[ 0.104E-02, 0.952E-02] d Energy = 0.4324669E-02 0.955E-03 d Force =-0.3244019E+01[-0.321E+01,-0.328E+01] d Ewald =-0.1034292E+01-0.221E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.3073302E-02 (-0.1144816E+00) number of electron 560.0000019 magnetization augmentation part 35.1418201 magnetization free energy = -0.676414863832E+03 energy without entropy= -0.676414863832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.2311583E-02 (-0.2642627E-02) number of electron 560.0000019 magnetization augmentation part 35.1426041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 0.9219 free energy = -0.676417175415E+03 energy without entropy= -0.676417175415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1521402E-03 (-0.4259149E-04) number of electron 560.0000019 magnetization augmentation part 35.1431274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 1.0469 1.7277 free energy = -0.676417023274E+03 energy without entropy= -0.676417023274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.3143201E-04 (-0.3367845E-04) number of electron 560.0000019 magnetization augmentation part 35.1434925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.1666 1.0065 1.0065 free energy = -0.676416991842E+03 energy without entropy= -0.676416991842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3850640E-05 (-0.5652199E-05) number of electron 560.0000019 magnetization augmentation part 35.1434925 magnetization free energy = -0.676416995693E+03 energy without entropy= -0.676416995693E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6873 2 -35.6873 3 -35.3724 4 -35.3724 5 -35.3582 6 -35.3582 7 -35.3582 8 -35.3582 9 -39.6967 10 -40.0543 11 -39.3780 12 -39.3780 13 -39.2879 14 -39.2879 15 -39.2879 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occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.004 -0.042 0.000 0.004 0.042 0.000 0.000 0.000 -0.000 0.000 -0.007 0.197 0.000 0.035 0.086 0.000 -0.032 -0.061 0.000 0.000 0.002 -0.001 0.001 0.000 0.000 3.115 0.000 0.000 -1.097 0.000 0.000 0.039 0.006 0.000 0.000 0.000 -0.004 0.035 0.000 3.124 -0.023 0.000 -1.122 0.023 0.000 0.000 0.024 -0.010 -0.012 -0.042 0.086 0.000 -0.023 3.145 0.000 0.023 -1.136 0.000 0.000 -0.030 -0.023 0.010 0.000 0.000 -1.097 0.000 0.000 1.090 0.000 0.000 -0.030 -0.006 0.000 0.000 0.000 0.004 -0.032 0.000 -1.122 0.023 0.000 1.129 -0.024 0.000 0.000 -0.020 0.012 0.011 0.042 -0.061 0.000 0.023 -1.136 0.000 -0.024 1.136 0.000 0.000 0.024 0.020 -0.006 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.000 0.002 0.000 0.024 -0.030 0.000 -0.020 0.024 0.000 0.000 0.005 0.002 -0.001 -0.000 -0.001 0.000 -0.010 -0.023 0.000 0.012 0.020 0.000 0.000 0.002 0.003 -0.001 0.000 0.001 0.000 -0.012 0.010 0.000 0.011 -0.006 0.000 0.000 -0.001 -0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1087.15596 1087.15596 1087.15596 Ewald -4878.28125 -7611.23481 -7642.58612 0.00000 -0.00000 306.05568 Hartree 6099.73588 4242.07597 4338.94253 0.00002 0.00000 287.88609 E(xc) -2504.55355 -2509.71864 -2509.40156 0.00011 0.00001 0.52977 Local -9377.40136 -4994.46072 -5025.76307 0.00124 -0.00001 -613.37255 n-local -686.77487 -694.29486 -696.15444 0.00267 0.00011 -1.50676 augment 154.79828 167.39784 164.15042 -0.00041 0.00007 2.02287 Kinetic 10106.97965 10313.78078 10282.78483 0.06507 0.00463 18.29192 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.6587438 0.7015287 -0.8714495 0.0000000 0.0000000 -0.0929781 in kB 1.6732336 0.7076569 -0.8790620 0.0000000 0.0000000 -0.0937903 external PRESSURE = 0.5006095 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.30 direct lattice vectors reciprocal lattice vectors 19.713478247 0.000000000 -0.141586208 0.050759871 -0.059911643 0.004616388 9.856739124 8.345623210 -0.070793104 0.000000000 0.119823286 0.000000000 -0.878570855 0.000000000 9.660398318 0.000743955 0.000000000 0.103583060 length of vectors 19.713986691 12.915484682 9.700267131 0.078659269 0.119823286 0.103585731 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.028875 19.02631 1.67393 6.96958 0.009857 0.053332 -0.026632 19.52208 1.67393 2.40764 -0.009857 0.053332 0.026632 9.66534 6.67169 2.47843 -0.009857 -0.053332 0.026632 9.16957 6.67169 7.04038 0.009857 -0.053332 -0.026632 3.71153 2.10121 3.20965 -0.004910 0.027427 0.005614 15.12337 2.10121 6.30916 0.004910 0.027427 -0.005614 24.98011 6.24441 6.23837 0.004910 -0.027427 -0.005614 13.56827 6.24441 3.13886 -0.004910 -0.027427 0.005614 22.46483 3.25712 2.62769 0.039319 0.008609 0.037547 16.08356 3.25712 6.74954 -0.039319 0.008609 -0.037547 6.22682 5.08850 6.82033 -0.039319 -0.008609 -0.037547 12.60809 5.08850 2.69848 0.039319 -0.008609 0.037547 12.96531 0.00000 7.65935 0.021566 0.000000 0.000562 5.86960 0.00000 1.85947 -0.021566 0.000000 -0.000562 12.08283 0.00000 8.99880 0.002442 0.000000 0.016617 6.75207 0.00000 0.52002 -0.002442 0.000000 -0.016617 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4169956929 eV energy without entropy= -676.4169956929 energy(sigma->0) = -676.41699569 d Force = 0.5420921E-02[ 0.459E-02, 0.625E-02] d Energy = 0.5203986E-02 0.217E-03 d Force =-0.5314670E+00[-0.525E+00,-0.537E+00] d Ewald =-0.4541064E-01-0.486E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005204 1 .order -0.005203 -0.006012 -0.004395 (g-gl).g = 0.306E-01 g.g = 0.308E-01 gl.gl = 0.214E-01 g(Force) = 0.292E-01 g(Stress)= 0.155E-02 ortho =-0.279E-03 gamma = 1.42954 trial = 0.19804 opt step = 0.73642 (harmonic = 0.73642) maximal distance =0.03217525 next E = -676.422969 (d E = -0.01118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9703317E-02 (-0.8451983E+00) number of electron 560.0000018 magnetization augmentation part 35.1405154 magnetization free energy = -0.676407288526E+03 energy without entropy= -0.676407288526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1691193E-01 (-0.1939130E-01) number of electron 560.0000018 magnetization augmentation part 35.1430373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 0.9181 free energy = -0.676424200454E+03 energy without entropy= -0.676424200454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1127512E-02 (-0.3083863E-03) number of electron 560.0000018 magnetization augmentation part 35.1438441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 1.0539 1.7087 free energy = -0.676423072942E+03 energy without entropy= -0.676423072942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.2442816E-03 (-0.2491200E-03) number of electron 560.0000018 magnetization augmentation part 35.1445853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 2.1634 1.0068 1.0068 free energy = -0.676422828660E+03 energy without entropy= -0.676422828660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) :-0.2634904E-04 (-0.4114489E-04) number of electron 560.0000018 magnetization augmentation part 35.1439215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 2.4128 0.8233 1.1016 1.1016 free energy = -0.676422855009E+03 energy without entropy= -0.676422855009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.6871596E-05 (-0.8327408E-05) number of electron 560.0000018 magnetization augmentation part 35.1439215 magnetization free energy = -0.676422861881E+03 energy without entropy= -0.676422861881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7009 2 -35.7009 3 -35.3682 4 -35.3682 5 -35.3517 6 -35.3517 7 -35.3517 8 -35.3517 9 -39.7029 10 -40.0536 11 -39.3751 12 -39.3751 13 -39.2842 14 -39.2842 15 -39.2842 16 -39.2842 17 -95.1725 18 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------------------------------------------------------------------------------------- Total 1.8569408 0.5821102 -0.8248297 0.0000000 0.0000000 -0.0294244 in kB 1.8734352 0.5872809 -0.8321562 0.0000000 0.0000000 -0.0296858 external PRESSURE = 0.5428533 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.07 direct lattice vectors reciprocal lattice vectors 19.715761810 0.000000000 -0.144403674 0.050754692 -0.059948944 0.004621837 9.857880905 8.340430471 -0.072201837 0.000000000 0.119897888 0.000000000 -0.880027307 0.000000000 9.664017515 0.000758397 0.000000000 0.103545695 length of vectors 19.716290629 12.913009312 9.704003431 0.078684662 0.119897888 0.103548472 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4228618810 eV energy without entropy= -676.4228618810 energy(sigma->0) = -676.42286188 d Force = 0.6284195E-02[ 0.817E-04, 0.125E-01] d Energy = 0.5866188E-02 0.418E-03 d Force =-0.1388079E+01[-0.134E+01,-0.143E+01] d Ewald =-0.5042133E-01-0.134E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1816015E-02 (-0.2467815E+00) number of electron 560.0000018 magnetization augmentation part 35.1516098 magnetization free energy = -0.676424671024E+03 energy without entropy= -0.676424671024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.5060750E-02 (-0.6062848E-02) number of electron 560.0000018 magnetization augmentation part 35.1460902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9739 0.9739 free energy = -0.676429731774E+03 energy without entropy= -0.676429731774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3275839E-03 (-0.1104730E-03) number of electron 560.0000018 magnetization augmentation part 35.1448897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 1.1030 1.6985 free energy = -0.676429404190E+03 energy without entropy= -0.676429404190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.5212416E-04 (-0.7466261E-04) number of electron 560.0000018 magnetization augmentation part 35.1459043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 2.1798 1.0337 1.0337 free energy = -0.676429352066E+03 energy without entropy= -0.676429352066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) :-0.1025648E-05 (-0.1105263E-04) number of electron 560.0000018 magnetization augmentation part 35.1457641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5301 1.1024 1.1024 0.8127 free energy = -0.676429353092E+03 energy without entropy= -0.676429353092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) :-0.2233995E-05 (-0.2264486E-05) number of electron 560.0000018 magnetization augmentation part 35.1457641 magnetization free energy = -0.676429355326E+03 energy without entropy= -0.676429355326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7031 2 -35.7031 3 -35.3692 4 -35.3692 5 -35.3513 6 -35.3513 7 -35.3513 8 -35.3513 9 -39.6934 10 -40.0712 11 -39.3709 12 -39.3709 13 -39.2863 14 -39.2863 15 -39.2863 16 -39.2863 17 -95.1755 18 -95.1755 19 -95.1755 20 -95.1755 21 -95.0516 22 -95.0516 23 -95.0516 24 -95.0516 25 -94.0412 26 -94.0412 27 -93.6783 28 -93.6783 29 -93.4743 30 -93.4743 31 -93.4743 32 -93.4743 33 -74.5870 34 -74.5870 35 -74.5870 36 -74.5870 37 -74.6191 38 -74.6191 39 -74.6191 40 -74.6191 41 -74.6905 42 -74.6905 43 -74.6905 44 -74.6905 45 -74.7855 46 -74.7855 47 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3.24968 2.62368 -0.029647 0.028126 -0.000593 16.08580 3.24968 6.74946 0.029647 0.028126 0.000593 6.22524 5.08856 6.82243 0.029647 -0.028126 0.000593 12.61487 5.08856 2.69665 -0.029647 -0.028126 -0.000593 12.96965 0.00000 7.65968 -0.011347 -0.000000 0.007842 5.87045 0.00000 1.85940 0.011347 -0.000000 -0.007842 12.08398 0.00000 8.99640 -0.006166 -0.000000 0.004355 6.75612 0.00000 0.52269 0.006166 -0.000000 -0.004355 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4293553259 eV energy without entropy= -676.4293553259 energy(sigma->0) = -676.42935533 d Force = 0.6160643E-02[ 0.389E-02, 0.844E-02] d Energy = 0.6493445E-02-0.333E-03 d Force =-0.1175396E+01[-0.117E+01,-0.118E+01] d Ewald =-0.1286248E+01 0.111E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006493 1 .order -0.006407 -0.008709 -0.004106 (g-gl).g = 0.286E-01 g.g = 0.291E-01 gl.gl = 0.308E-01 g(Force) = 0.275E-01 g(Stress)= 0.166E-02 ortho =-0.670E-03 gamma = 0.92918 trial = 0.30571 opt step = 0.53374 (harmonic = 0.57842) maximal distance =0.02384752 next E = -676.430922 (d E = -0.00806) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7601658E-03 (-0.1372526E+00) number of electron 560.0000018 magnetization augmentation part 35.1516758 magnetization free energy = -0.676428592926E+03 energy without entropy= -0.676428592926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.2811063E-02 (-0.3369885E-02) number of electron 560.0000018 magnetization augmentation part 35.1476081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 0.9816 free energy = -0.676431403989E+03 energy without entropy= -0.676431403989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1853331E-03 (-0.6157264E-04) number of electron 560.0000018 magnetization augmentation part 35.1467954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 1.0968 1.7023 free energy = -0.676431218656E+03 energy without entropy= -0.676431218656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.3026739E-04 (-0.4101718E-04) number of electron 560.0000018 magnetization augmentation part 35.1475589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.1818 1.0315 1.0315 free energy = -0.676431188389E+03 energy without entropy= -0.676431188389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) :-0.1257067E-06 (-0.6025570E-05) number of electron 560.0000018 magnetization augmentation part 35.1475589 magnetization free energy = -0.676431188514E+03 energy without entropy= -0.676431188514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7040 2 -35.7040 3 -35.3702 4 -35.3702 5 -35.3516 6 -35.3516 7 -35.3516 8 -35.3516 9 -39.6863 10 -40.0843 11 -39.3675 12 -39.3675 13 -39.2882 14 -39.2882 15 -39.2882 16 -39.2882 17 -95.1776 18 -95.1776 19 -95.1776 20 -95.1776 21 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-0.2718949 in kB 1.3225610 0.7312186 -0.0675191 0.0000000 0.0000000 -0.2742591 external PRESSURE = 0.6620868 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.37 direct lattice vectors reciprocal lattice vectors 19.725118443 0.000000000 -0.147091980 0.050731291 -0.059976396 0.004627904 9.862559221 8.336612888 -0.073545990 0.000000000 0.119952793 0.000000000 -0.881749761 0.000000000 9.665779537 0.000772019 0.000000000 0.103528197 length of vectors 19.725666874 12.914123967 9.705914522 0.078690848 0.119952793 0.103531075 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.227E-05 0.632E+02 0.142E+03 0.159E-11 -.634E+02 0.102E+01 0.000E+00 0.139E+00 -.285E-02 0.753E-06 -.167E-02 0.143E+03 -.227E-05 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9.64877 6.67500 2.47007 0.077545 0.000499 -0.044050 9.19460 6.67500 7.04861 -0.077545 0.000499 0.044050 3.71432 2.09514 3.21300 0.001827 -0.031042 -0.005272 15.12905 2.09514 6.30568 -0.001827 -0.031042 0.005272 24.99160 6.24147 6.23214 -0.001827 0.031042 0.005272 13.57688 6.24147 3.13946 0.001827 0.031042 -0.005272 22.48053 3.24803 2.62267 -0.058649 0.032140 -0.019922 16.08795 3.24803 6.74892 0.058649 0.032140 0.019922 6.22539 5.08858 6.82247 0.058649 -0.032140 0.019922 12.61797 5.08858 2.69622 -0.058649 -0.032140 -0.019922 12.97203 0.00000 7.65944 -0.013185 -0.000000 0.009109 5.87133 0.00000 1.85925 0.013185 -0.000000 -0.009109 12.08546 0.00000 8.99529 -0.005513 -0.000000 0.013544 6.75791 0.00000 0.52340 0.005513 -0.000000 -0.013544 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4311885145 eV energy without entropy= -676.4311885145 energy(sigma->0) = -676.43118851 d Force = 0.1669189E-02[ 0.440E-03, 0.290E-02] d Energy = 0.1833189E-02-0.164E-03 d Force =-0.8717672E+00[-0.870E+00,-0.874E+00] d Ewald =-0.9525045E+00 0.807E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3898688E-02 (-0.1954196E+00) number of electron 560.0000019 magnetization augmentation part 35.1577421 magnetization free energy = -0.676435087076E+03 energy without entropy= -0.676435087076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.3346342E-02 (-0.4481019E-02) number of electron 560.0000019 magnetization augmentation part 35.1445224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 0.9799 free energy = -0.676438433419E+03 energy without entropy= -0.676438433419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3094749E-03 (-0.7860110E-04) number of electron 560.0000019 magnetization augmentation part 35.1431787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 0.9953 2.0665 free energy = -0.676438123944E+03 energy without entropy= -0.676438123944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.6158779E-04 (-0.6197418E-04) number of electron 560.0000019 magnetization augmentation part 35.1451905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.2391 0.9660 0.9660 free energy = -0.676438062356E+03 energy without entropy= -0.676438062356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1398257E-05 (-0.1006143E-04) number of electron 560.0000019 magnetization augmentation part 35.1455192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 2.3331 0.8379 1.1395 1.1395 free energy = -0.676438060958E+03 energy without entropy= -0.676438060958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) : 0.3038702E-05 (-0.2546786E-05) number of electron 560.0000019 magnetization augmentation part 35.1455192 magnetization free energy = -0.676438057919E+03 energy without entropy= -0.676438057919E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.3731 4 -35.3731 5 -35.3541 6 -35.3541 7 -35.3541 8 -35.3541 9 -39.6942 10 -40.1021 11 -39.3712 12 -39.3712 13 -39.2845 14 -39.2845 15 -39.2845 16 -39.2845 17 -95.1787 18 -95.1787 19 -95.1787 20 -95.1787 21 -95.0552 22 -95.0552 23 -95.0552 24 -95.0552 25 -94.0482 26 -94.0482 27 -93.6789 28 -93.6789 29 -93.4783 30 -93.4783 31 -93.4783 32 -93.4783 33 -74.5905 34 -74.5905 35 -74.5905 36 -74.5905 37 -74.6186 38 -74.6186 39 -74.6186 40 -74.6186 41 -74.6893 42 -74.6893 43 -74.6893 44 -74.6893 45 -74.7850 46 -74.7850 47 -74.7850 48 -74.7850 49 -74.7371 50 -74.7371 51 -74.7371 52 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-.506E-07 0.810E+02 0.580E+01 0.728E-12 -.891E+02 0.102E+00 0.000E+00 0.814E+01 0.159E-03 -.346E-07 0.125E-03 ----------------------------------------------------------------------------------------------- -.169E-09 -.109E-10 0.174E-09 0.138E-12 0.574E-12 -.284E-13 0.240E-13 0.258E-13 0.213E-13 -.296E-11 -.209E-10 0.639E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30472 0.00000 3.97571 -0.029323 0.000000 -0.020328 5.54499 0.00000 5.54181 0.029323 0.000000 0.020328 2.96234 0.00000 9.02786 -0.013289 0.000000 -0.020747 15.88737 0.00000 0.48966 0.013289 0.000000 0.020747 22.78909 5.09697 8.04659 -0.008439 -0.012117 -0.007748 15.79336 5.09697 1.32192 0.008439 -0.012117 0.007748 5.92699 3.23870 1.39642 0.008439 0.012117 0.007748 12.92272 3.23870 8.12109 -0.008439 0.012117 -0.007748 9.42486 0.00000 4.75876 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49167 4.16784 4.79601 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3.24714 6.74806 0.026575 0.022186 -0.000797 6.22738 5.08853 6.82257 0.026575 -0.022186 -0.000797 12.62234 5.08853 2.69495 -0.026575 -0.022186 0.000797 12.97628 0.00000 7.65881 0.013149 0.000000 0.003378 5.87343 0.00000 1.85871 -0.013149 0.000000 -0.003378 12.08868 0.00000 8.99384 -0.000398 0.000000 0.017385 6.76104 0.00000 0.52368 0.000398 0.000000 -0.017385 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4380579191 eV energy without entropy= -676.4380579191 energy(sigma->0) = -676.43805792 d Force = 0.6436158E-02[ 0.484E-02, 0.803E-02] d Energy = 0.6869405E-02-0.433E-03 d Force =-0.3200786E+01[-0.320E+01,-0.320E+01] d Ewald =-0.4797568E+01 0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006869 1 .order -0.006877 -0.008498 -0.005257 (g-gl).g = 0.200E-01 g.g = 0.224E-01 gl.gl = 0.291E-01 g(Force) = 0.215E-01 g(Stress)= 0.890E-03 ortho = 0.259E-02 gamma = 0.68841 trial = 0.35132 opt step = 0.92111 (harmonic = 0.92111) maximal distance =0.02918059 next E = -676.442328 (d E = -0.01114) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3459771E-02 (-0.5143026E+00) number of electron 560.0000024 magnetization augmentation part 35.1621982 magnetization free energy = -0.676434601187E+03 energy without entropy= -0.676434601187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.8749857E-02 (-0.1172505E-01) number of electron 560.0000024 magnetization augmentation part 35.1409349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 0.9791 free energy = -0.676443351044E+03 energy without entropy= -0.676443351044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8307407E-03 (-0.2104215E-03) number of electron 560.0000024 magnetization augmentation part 35.1384567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 0.9967 2.0581 free energy = -0.676442520303E+03 energy without entropy= -0.676442520303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.1709178E-03 (-0.1617259E-03) number of electron 560.0000024 magnetization augmentation part 35.1416078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 2.2458 0.9657 0.9657 free energy = -0.676442349385E+03 energy without entropy= -0.676442349385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.9079449E-06 (-0.2672818E-04) number of electron 560.0000024 magnetization augmentation part 35.1421751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.3263 0.8376 1.1366 1.1366 free energy = -0.676442350293E+03 energy without entropy= -0.676442350293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.6294009E-05 (-0.6743566E-05) number of electron 560.0000024 magnetization augmentation part 35.1421751 magnetization free energy = -0.676442343999E+03 energy without entropy= -0.676442343999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7273 2 -35.7273 3 -35.3779 4 -35.3779 5 -35.3584 6 -35.3584 7 -35.3584 8 -35.3584 9 -39.7084 10 -40.1292 11 -39.3782 12 -39.3782 13 -39.2776 14 -39.2776 15 -39.2776 16 -39.2776 17 -95.1809 18 -95.1809 19 -95.1809 20 -95.1809 21 -95.0556 22 -95.0556 23 -95.0556 24 -95.0556 25 -94.0580 26 -94.0580 27 -93.6800 28 -93.6800 29 -93.4844 30 -93.4844 31 -93.4844 32 -93.4844 33 -74.5861 34 -74.5861 35 -74.5861 36 -74.5861 37 -74.6000 38 -74.6000 39 -74.6000 40 -74.6000 41 -74.6810 42 -74.6809 43 -74.6810 44 -74.6809 45 -74.7954 46 -74.7953 47 -74.7954 48 -74.7953 49 -74.7436 50 -74.7436 51 -74.7436 52 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0.024501 0.006248 0.033804 16.10314 3.24569 6.74667 -0.024501 0.006248 -0.033804 6.23059 5.08846 6.82273 -0.024501 -0.006248 -0.033804 12.62941 5.08846 2.69289 0.024501 -0.006248 0.033804 12.98317 0.00000 7.65778 0.056666 -0.000000 -0.006054 5.87683 0.00000 1.85783 -0.056666 -0.000000 0.006054 12.09389 0.00000 8.99149 0.007917 -0.000000 0.023609 6.76611 0.00000 0.52413 -0.007917 -0.000000 -0.023609 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4423439994 eV energy without entropy= -676.4423439994 energy(sigma->0) = -676.44234400 d Force = 0.3674645E-02[-0.509E-03, 0.786E-02] d Energy = 0.4286080E-02-0.611E-03 d Force =-0.5192699E+01[-0.519E+01,-0.519E+01] d Ewald =-0.7774668E+01 0.258E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2957587E-02 (-0.8377997E-01) number of electron 560.0000027 magnetization augmentation part 35.1495250 magnetization free energy = -0.676445307880E+03 energy without entropy= -0.676445307880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1459188E-02 (-0.1971233E-02) number of electron 560.0000027 magnetization augmentation part 35.1412716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.676446767068E+03 energy without entropy= -0.676446767068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1354838E-03 (-0.3161601E-04) number of electron 560.0000027 magnetization augmentation part 35.1411492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 1.0779 1.7013 free energy = -0.676446631584E+03 energy without entropy= -0.676446631584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.2619028E-04 (-0.2584137E-04) number of electron 560.0000027 magnetization augmentation part 35.1424095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.1127 1.0263 1.0263 free energy = -0.676446605394E+03 energy without entropy= -0.676446605394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1050284E-05 (-0.3817381E-05) number of electron 560.0000027 magnetization augmentation part 35.1424095 magnetization free energy = -0.676446604344E+03 energy without entropy= -0.676446604344E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7307 2 -35.7307 3 -35.3769 4 -35.3769 5 -35.3586 6 -35.3586 7 -35.3586 8 -35.3586 9 -39.7110 10 -40.1344 11 -39.3794 12 -39.3794 13 -39.2808 14 -39.2808 15 -39.2808 16 -39.2808 17 -95.1807 18 -95.1807 19 -95.1807 20 -95.1807 21 -95.0557 22 -95.0557 23 -95.0557 24 -95.0557 25 -94.0605 26 -94.0605 27 -93.6819 28 -93.6819 29 -93.4843 30 -93.4843 31 -93.4843 32 -93.4843 33 -74.5908 34 -74.5908 35 -74.5908 36 -74.5908 37 -74.6055 38 -74.6055 39 -74.6055 40 -74.6055 41 -74.6805 42 -74.6805 43 -74.6805 44 -74.6805 45 -74.7951 46 -74.7951 47 -74.7951 48 -74.7951 49 -74.7423 50 -74.7423 51 -74.7423 52 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-.505E-07 0.811E+02 0.620E+01 -.298E-12 -.892E+02 0.775E-01 0.662E-23 0.814E+01 0.643E-03 -.225E-08 -.645E-04 ----------------------------------------------------------------------------------------------- -.892E-10 -.607E-10 0.637E-10 0.613E-13 -.521E-12 0.171E-12 -.204E-13 0.178E-13 0.231E-13 0.215E-10 -.713E-11 -.996E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31119 0.00000 3.97105 -0.024398 -0.000000 -0.020042 5.55334 0.00000 5.54255 0.024398 -0.000000 0.020042 2.96069 0.00000 9.02662 -0.013644 -0.000000 -0.024058 15.90384 0.00000 0.48698 0.013644 -0.000000 0.024058 22.80916 5.09561 8.03935 -0.009898 -0.014370 -0.008384 15.80617 5.09561 1.32022 0.009898 -0.014370 0.008384 5.93077 3.23794 1.39723 0.009898 0.014370 0.008384 12.93376 3.23794 8.11637 -0.009898 0.014370 -0.008384 9.43226 0.00000 4.75680 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49456 4.16678 4.79530 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0.032196 0.002149 0.037061 16.10715 3.24515 6.74493 -0.032196 0.002149 -0.037061 6.23174 5.08841 6.82194 -0.032196 -0.002149 -0.037061 12.63278 5.08841 2.69166 0.032196 -0.002149 0.037061 12.98650 0.00000 7.65640 0.049293 -0.000000 -0.001926 5.87802 0.00000 1.85719 -0.049293 -0.000000 0.001926 12.09619 0.00000 8.98968 0.009983 -0.000000 0.024889 6.76834 0.00000 0.52392 -0.009983 -0.000000 -0.024889 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4466043437 eV energy without entropy= -676.4466043437 energy(sigma->0) = -676.44660434 d Force = 0.3905216E-02[ 0.349E-02, 0.432E-02] d Energy = 0.4260344E-02-0.355E-03 d Force =-0.3676279E+01[-0.367E+01,-0.368E+01] d Ewald =-0.4444051E+01 0.768E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004260 1 .order -0.004263 -0.004727 -0.003799 (g-gl).g = 0.428E-01 g.g = 0.391E-01 gl.gl = 0.224E-01 g(Force) = 0.376E-01 g(Stress)= 0.146E-02 ortho = 0.933E-04 gamma = 1.91152 trial = 0.12043 opt step = 0.48172 (harmonic = 0.61331) maximal distance =0.03024650 next E = -676.454380 (d E = -0.01204) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4355698E-02 (-0.7534732E+00) number of electron 560.0000036 magnetization augmentation part 35.1652297 magnetization free energy = -0.676442249696E+03 energy without entropy= -0.676442249696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1294478E-01 (-0.1753749E-01) number of electron 560.0000036 magnetization augmentation part 35.1403050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 0.9711 free energy = -0.676455194479E+03 energy without entropy= -0.676455194479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1271946E-02 (-0.2864140E-03) number of electron 560.0000036 magnetization augmentation part 35.1392851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 1.0834 1.6802 free energy = -0.676453922532E+03 energy without entropy= -0.676453922532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.2423210E-03 (-0.2277408E-03) number of electron 560.0000036 magnetization augmentation part 35.1428688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 2.1140 1.0313 1.0313 free energy = -0.676453680212E+03 energy without entropy= -0.676453680212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.6454749E-05 (-0.3415468E-04) number of electron 560.0000036 magnetization augmentation part 35.1436424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.3726 1.1342 1.1342 0.8296 free energy = -0.676453686666E+03 energy without entropy= -0.676453686666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.7721537E-06 (-0.5456911E-05) number of electron 560.0000036 magnetization augmentation part 35.1436424 magnetization free energy = -0.676453687438E+03 energy without entropy= -0.676453687438E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7371 2 -35.7371 3 -35.3709 4 -35.3709 5 -35.3571 6 -35.3571 7 -35.3571 8 -35.3571 9 -39.7179 10 -40.1500 11 -39.3833 12 -39.3833 13 -39.2931 14 -39.2931 15 -39.2931 16 -39.2931 17 -95.1815 18 -95.1815 19 -95.1815 20 -95.1815 21 -95.0568 22 -95.0568 23 -95.0568 24 -95.0568 25 -94.0669 26 -94.0669 27 -93.6889 28 -93.6889 29 -93.4826 30 -93.4826 31 -93.4826 32 -93.4826 33 -74.6073 34 -74.6073 35 -74.6073 36 -74.6073 37 -74.6257 38 -74.6257 39 -74.6257 40 -74.6257 41 -74.6803 42 -74.6803 43 -74.6803 44 -74.6803 45 -74.7912 46 -74.7911 47 -74.7912 48 -74.7911 49 -74.7354 50 -74.7354 51 -74.7354 52 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16.11918 3.24353 6.73970 -0.055707 -0.010218 -0.046462 6.23521 5.08825 6.81957 -0.055707 0.010218 -0.046462 12.64290 5.08825 2.68795 0.055707 0.010218 0.046462 12.99649 0.00000 7.65225 0.027431 0.000000 0.010315 5.88161 0.00000 1.85528 -0.027431 0.000000 -0.010315 12.10306 0.00000 8.98426 0.016334 0.000000 0.029126 6.77504 0.00000 0.52327 -0.016334 0.000000 -0.029126 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4536874384 eV energy without entropy= -676.4536874384 energy(sigma->0) = -676.45368744 d Force = 0.6573914E-02[ 0.268E-02, 0.105E-01] d Energy = 0.7083095E-02-0.509E-03 d Force =-0.1100373E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1330217E+02 0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5708465E-03 (-0.6426407E-01) number of electron 560.0000038 magnetization augmentation part 35.1500219 magnetization free energy = -0.676453115820E+03 energy without entropy= -0.676453115820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1126063E-02 (-0.1518122E-02) number of electron 560.0000038 magnetization augmentation part 35.1428465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 0.9618 free energy = -0.676454241883E+03 energy without entropy= -0.676454241883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1056412E-03 (-0.2428597E-04) number of electron 560.0000038 magnetization augmentation part 35.1428070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 1.0792 1.6945 free energy = -0.676454136241E+03 energy without entropy= -0.676454136241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.2231781E-04 (-0.2024677E-04) number of electron 560.0000038 magnetization augmentation part 35.1439186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.1190 1.0188 1.0188 free energy = -0.676454113924E+03 energy without entropy= -0.676454113924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1344684E-05 (-0.3094913E-05) number of electron 560.0000038 magnetization augmentation part 35.1439186 magnetization free energy = -0.676454112579E+03 energy without entropy= -0.676454112579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7393 2 -35.7393 3 -35.3688 4 -35.3688 5 -35.3562 6 -35.3562 7 -35.3562 8 -35.3562 9 -39.7205 10 -40.1543 11 -39.3840 12 -39.3840 13 -39.2973 14 -39.2973 15 -39.2973 16 -39.2973 17 -95.1823 18 -95.1823 19 -95.1823 20 -95.1823 21 -95.0571 22 -95.0571 23 -95.0571 24 -95.0571 25 -94.0683 26 -94.0683 27 -93.6907 28 -93.6907 29 -93.4820 30 -93.4820 31 -93.4820 32 -93.4820 33 -74.6119 34 -74.6119 35 -74.6119 36 -74.6119 37 -74.6318 38 -74.6318 39 -74.6318 40 -74.6318 41 -74.6806 42 -74.6806 43 -74.6806 44 -74.6806 45 -74.7915 46 -74.7915 47 -74.7915 48 -74.7915 49 -74.7341 50 -74.7341 51 -74.7341 52 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0.062747 -0.013853 0.049211 16.12270 3.24306 6.73817 -0.062747 -0.013853 -0.049211 6.23622 5.08821 6.81888 -0.062747 0.013853 -0.049211 12.64585 5.08821 2.68687 0.062747 0.013853 0.049211 12.99941 0.00000 7.65103 0.021019 -0.000000 0.013897 5.88266 0.00000 1.85472 -0.021019 -0.000000 -0.013897 12.10507 0.00000 8.98267 0.018224 -0.000000 0.030225 6.77699 0.00000 0.52308 -0.018224 -0.000000 -0.030225 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4541125789 eV energy without entropy= -676.4541125789 energy(sigma->0) = -676.45411258 d Force = 0.4780635E-03[ 0.174E-03, 0.782E-03] d Energy = 0.4251405E-03 0.529E-04 d Force =-0.3200449E+01[-0.320E+01,-0.320E+01] d Ewald =-0.3871085E+01 0.671E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2934138E-02 (-0.9306339E-01) number of electron 560.0000038 magnetization augmentation part 35.1527835 magnetization free energy = -0.676457048062E+03 energy without entropy= -0.676457048062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1656490E-02 (-0.2176518E-02) number of electron 560.0000038 magnetization augmentation part 35.1475361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 0.9854 free energy = -0.676458704552E+03 energy without entropy= -0.676458704552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1459869E-03 (-0.4347143E-04) number of electron 560.0000038 magnetization augmentation part 35.1470618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 1.0596 1.8017 free energy = -0.676458558565E+03 energy without entropy= -0.676458558565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.2307377E-04 (-0.2409944E-04) number of electron 560.0000038 magnetization augmentation part 35.1481079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.2863 1.0224 1.0224 free energy = -0.676458535491E+03 energy without entropy= -0.676458535491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.6617338E-06 (-0.3764525E-05) number of electron 560.0000038 magnetization augmentation part 35.1481079 magnetization free energy = -0.676458536153E+03 energy without entropy= -0.676458536153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7408 2 -35.7408 3 -35.3699 4 -35.3699 5 -35.3578 6 -35.3578 7 -35.3578 8 -35.3578 9 -39.7237 10 -40.1592 11 -39.3906 12 -39.3906 13 -39.2957 14 -39.2957 15 -39.2957 16 -39.2957 17 -95.1827 18 -95.1827 19 -95.1827 20 -95.1827 21 -95.0585 22 -95.0585 23 -95.0585 24 -95.0585 25 -94.0682 26 -94.0682 27 -93.6887 28 -93.6887 29 -93.4829 30 -93.4829 31 -93.4829 32 -93.4829 33 -74.6057 34 -74.6057 35 -74.6057 36 -74.6057 37 -74.6326 38 -74.6326 39 -74.6326 40 -74.6326 41 -74.6859 42 -74.6859 43 -74.6859 44 -74.6859 45 -74.7917 46 -74.7917 47 -74.7917 48 -74.7917 49 -74.7377 50 -74.7377 51 -74.7377 52 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-.125E-06 0.811E+02 0.662E+01 -.206E-12 -.892E+02 0.587E-01 -.212E-21 0.813E+01 -.145E-03 0.384E-08 0.316E-04 ----------------------------------------------------------------------------------------------- -.177E-09 -.590E-10 -.248E-10 -.330E-12 -.196E-12 -.284E-12 0.275E-13 0.178E-14 0.000E+00 0.627E-12 -.178E-10 -.294E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31979 0.00000 3.96121 -0.021241 -0.000000 -0.016159 5.56527 0.00000 5.54220 0.021241 -0.000000 0.016159 2.95687 0.00000 9.02182 -0.013837 -0.000000 -0.025484 15.92818 0.00000 0.48158 0.013837 -0.000000 0.025484 22.83721 5.09315 8.02405 -0.008259 -0.014431 -0.006936 15.82517 5.09315 1.31554 0.008259 -0.014431 0.006936 5.93651 3.23724 1.39745 0.008259 0.014431 0.006936 12.94855 3.23724 8.10596 -0.008259 0.014431 -0.006936 9.44253 0.00000 4.75170 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49820 4.16520 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0.017650 -0.006091 0.019840 16.12479 3.24228 6.73563 -0.017650 -0.006091 -0.019840 6.23613 5.08812 6.81753 -0.017650 0.006091 -0.019840 12.64893 5.08812 2.68587 0.017650 0.006091 0.019840 13.00186 0.00000 7.64958 -0.001416 -0.000000 0.020147 5.88320 0.00000 1.85382 0.001416 -0.000000 -0.020147 12.10651 0.00000 8.98103 0.015359 -0.000000 0.006248 6.77855 0.00000 0.52238 -0.015359 -0.000000 -0.006248 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4585361530 eV energy without entropy= -676.4585361530 energy(sigma->0) = -676.45853615 d Force = 0.4442032E-02[ 0.313E-02, 0.576E-02] d Energy = 0.4423574E-02 0.185E-04 d Force =-0.2800063E+01[-0.280E+01,-0.280E+01] d Ewald =-0.3097348E+01 0.297E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004424 1 .order -0.004424 -0.005724 -0.003124 (g-gl).g = 0.213E-01 g.g = 0.264E-01 gl.gl = 0.391E-01 g(Force) = 0.260E-01 g(Stress)= 0.387E-03 ortho = 0.650E-03 gamma = 0.54463 trial = 0.21377 opt step = 0.47060 (harmonic = 0.47060) maximal distance =0.01697488 next E = -676.460414 (d E = -0.00630) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2443126E-03 (-0.1344401E+00) number of electron 560.0000036 magnetization augmentation part 35.1583274 magnetization free energy = -0.676458291179E+03 energy without entropy= -0.676458291179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.2395927E-02 (-0.3141661E-02) number of electron 560.0000036 magnetization augmentation part 35.1520391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 0.9895 free energy = -0.676460687106E+03 energy without entropy= -0.676460687106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2111154E-03 (-0.6194330E-04) number of electron 560.0000036 magnetization augmentation part 35.1514229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 1.0563 1.8154 free energy = -0.676460475990E+03 energy without entropy= -0.676460475990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.3298558E-04 (-0.3449394E-04) number of electron 560.0000036 magnetization augmentation part 35.1526449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 2.2946 1.0248 1.0248 free energy = -0.676460443005E+03 energy without entropy= -0.676460443005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1239256E-05 (-0.5442752E-05) number of electron 560.0000036 magnetization augmentation part 35.1526449 magnetization free energy = -0.676460444244E+03 energy without entropy= -0.676460444244E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7427 2 -35.7427 3 -35.3718 4 -35.3718 5 -35.3604 6 -35.3604 7 -35.3604 8 -35.3604 9 -39.7273 10 -40.1651 11 -39.3991 12 -39.3991 13 -39.2932 14 -39.2932 15 -39.2932 16 -39.2932 17 -95.1829 18 -95.1829 19 -95.1829 20 -95.1829 21 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0.2323939 -0.3273086 0.5098664 0.0000000 0.0000000 0.1656796 external PRESSURE = 0.1383172 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.69 direct lattice vectors reciprocal lattice vectors 19.782567598 0.000000000 -0.166697957 0.050588973 -0.060028696 0.004677848 9.891283799 8.329349636 -0.083348979 0.000000000 0.120057393 0.000000000 -0.893911413 0.000000000 9.667278980 0.000872332 0.000000000 0.103522386 length of vectors 19.783269927 12.931454195 9.708519995 0.078642043 0.120057393 0.103526061 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 -.351E-05 0.638E+02 0.141E+03 0.336E-11 -.640E+02 0.101E+01 0.000E+00 0.162E+00 -.420E-02 0.326E-06 -.182E-02 0.142E+03 0.351E-05 -.638E+02 -.141E+03 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9.23756 6.68153 7.05255 0.015552 0.048078 -0.027880 3.72358 2.08544 3.21262 -0.022326 0.006550 -0.022681 15.16508 2.08544 6.28796 0.022326 0.006550 0.022681 25.05636 6.24391 6.20461 0.022326 -0.006550 0.022681 13.61486 6.24391 3.12927 -0.022326 -0.006550 -0.022681 22.54392 3.24134 2.60132 -0.037280 0.003396 -0.015780 16.12730 3.24134 6.73256 0.037280 0.003396 0.015780 6.23602 5.08801 6.81591 0.037280 -0.003396 0.015780 12.65264 5.08801 2.68467 -0.037280 -0.003396 -0.015780 13.00481 0.00000 7.64784 -0.028423 0.000000 0.027595 5.88384 0.00000 1.85274 0.028423 0.000000 -0.027595 12.10824 0.00000 8.97904 0.011809 0.000000 -0.022546 6.78042 0.00000 0.52154 -0.011809 0.000000 0.022546 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4604442440 eV energy without entropy= -676.4604442440 energy(sigma->0) = -676.46044424 d Force = 0.1866756E-02[-0.225E-04, 0.376E-02] d Energy = 0.1908091E-02-0.413E-04 d Force =-0.3368122E+01[-0.337E+01,-0.337E+01] d Ewald =-0.3723294E+01 0.355E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2564425E-02 (-0.5298181E-01) number of electron 560.0000032 magnetization augmentation part 35.1531717 magnetization free energy = -0.676463007429E+03 energy without entropy= -0.676463007429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.9625180E-03 (-0.1193254E-02) number of electron 560.0000032 magnetization augmentation part 35.1496139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.676463969947E+03 energy without entropy= -0.676463969947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8367997E-04 (-0.2330887E-04) number of electron 560.0000032 magnetization augmentation part 35.1485110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 1.0185 2.0584 free energy = -0.676463886267E+03 energy without entropy= -0.676463886267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.8942217E-05 (-0.1659256E-04) number of electron 560.0000032 magnetization augmentation part 35.1488592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2639 0.9825 0.9825 free energy = -0.676463877325E+03 energy without entropy= -0.676463877325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1316279E-05 (-0.2374491E-05) number of electron 560.0000032 magnetization augmentation part 35.1488592 magnetization free energy = -0.676463876009E+03 energy without entropy= -0.676463876009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7452 2 -35.7452 3 -35.3721 4 -35.3721 5 -35.3601 6 -35.3601 7 -35.3601 8 -35.3601 9 -39.7306 10 -40.1659 11 -39.4020 12 -39.4020 13 -39.2930 14 -39.2930 15 -39.2930 16 -39.2930 17 -95.1865 18 -95.1865 19 -95.1865 20 -95.1865 21 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0.0689494 -0.4355395 0.0872956 0.0000000 0.0000000 0.2586274 external PRESSURE = -0.0930982 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.88 direct lattice vectors reciprocal lattice vectors 19.786135967 0.000000000 -0.168100761 0.050580210 -0.060035108 0.004681203 9.893067983 8.328460040 -0.084050380 0.000000000 0.120070216 0.000000000 -0.894753951 0.000000000 9.667780121 0.000879475 0.000000000 0.103517757 length of vectors 19.786850036 12.932250586 9.709096616 0.078641500 0.120070216 0.103521493 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 -.384E-05 0.638E+02 0.141E+03 0.137E-12 -.640E+02 0.101E+01 0.000E+00 0.165E+00 -.382E-02 0.219E-06 -.296E-03 0.142E+03 0.384E-05 -.638E+02 -.141E+03 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2.44747 -0.019350 0.036962 0.038543 9.24053 6.68214 7.05221 0.019350 0.036962 -0.038543 3.72368 2.08514 3.21232 -0.016476 -0.008344 -0.021658 15.16771 2.08514 6.28736 0.016476 -0.008344 0.021658 25.06077 6.24332 6.20331 0.016476 0.008344 0.021658 13.61674 6.24332 3.12827 -0.016476 0.008344 -0.021658 22.54777 3.24072 2.60004 -0.021801 0.003757 -0.005737 16.12975 3.24072 6.73154 0.021801 0.003757 0.005737 6.23668 5.08774 6.81559 0.021801 -0.003757 0.005737 12.65470 5.08774 2.68409 -0.021801 -0.003757 -0.005737 13.00662 0.00000 7.64774 -0.023307 -0.000000 0.023866 5.88476 0.00000 1.85194 0.023307 -0.000000 -0.023866 12.10984 0.00000 8.97822 0.009518 -0.000000 -0.021766 6.78154 0.00000 0.52146 -0.009518 -0.000000 0.021766 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4638760088 eV energy without entropy= -676.4638760088 energy(sigma->0) = -676.46387601 d Force = 0.3368243E-02[ 0.283E-02, 0.390E-02] d Energy = 0.3431765E-02-0.635E-04 d Force = 0.6979535E+00[ 0.699E+00, 0.697E+00] d Ewald = 0.2548331E+00 0.443E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003432 1 .order -0.003419 -0.003979 -0.002859 (g-gl).g = 0.152E-01 g.g = 0.149E-01 gl.gl = 0.264E-01 g(Force) = 0.148E-01 g(Stress)= 0.174E-03 ortho = 0.106E-03 gamma = 0.57637 trial = 0.26513 opt step = 0.94232 (harmonic = 0.94232) maximal distance =0.02022313 next E = -676.467515 (d E = -0.00707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1857061E-02 (-0.3455800E+00) number of electron 560.0000021 magnetization augmentation part 35.1512406 magnetization free energy = -0.676462020264E+03 energy without entropy= -0.676462020264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.6203031E-02 (-0.7716224E-02) number of electron 560.0000021 magnetization augmentation part 35.1422388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 1.0201 free energy = -0.676468223296E+03 energy without entropy= -0.676468223296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5659999E-03 (-0.1519332E-03) number of electron 560.0000021 magnetization augmentation part 35.1390409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 1.0204 2.0514 free energy = -0.676467657296E+03 energy without entropy= -0.676467657296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.6865434E-04 (-0.1093017E-03) number of electron 560.0000021 magnetization augmentation part 35.1398112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.2682 0.9798 0.9798 free energy = -0.676467588642E+03 energy without entropy= -0.676467588642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4298585E-05 (-0.1622375E-04) number of electron 560.0000021 magnetization augmentation part 35.1405400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.3510 0.8170 1.1234 1.1234 free energy = -0.676467584343E+03 energy without entropy= -0.676467584343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) : 0.8338830E-06 (-0.4062554E-05) number of electron 560.0000021 magnetization augmentation part 35.1405400 magnetization free energy = -0.676467583509E+03 energy without entropy= -0.676467583509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7514 2 -35.7514 3 -35.3722 4 -35.3722 5 -35.3581 6 -35.3581 7 -35.3581 8 -35.3581 9 -39.7393 10 -40.1680 11 -39.4082 12 -39.4082 13 -39.2935 14 -39.2935 15 -39.2935 16 -39.2935 17 -95.1948 18 -95.1948 19 -95.1948 20 -95.1948 21 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kB -0.3409998 -0.7416952 -1.0227565 0.0000000 0.0000000 0.5035495 external PRESSURE = -0.7018171 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1592.36 direct lattice vectors reciprocal lattice vectors 19.795250066 0.000000000 -0.171683712 0.050557844 -0.060051491 0.004689766 9.897625033 8.326187889 -0.085841856 0.000000000 0.120102983 0.000000000 -0.896905908 0.000000000 9.669060103 0.000897704 0.000000000 0.103505940 length of vectors 19.795994556 12.934286022 9.710569678 0.078640136 0.120102983 0.103509833 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 -.454E-05 0.638E+02 0.142E+03 -.106E-10 -.640E+02 0.101E+01 -.678E-20 0.172E+00 -.508E-02 0.200E-06 0.141E-02 0.143E+03 0.454E-05 -.638E+02 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6.68370 2.44602 -0.028949 0.008171 0.065738 9.24811 6.68370 7.05136 0.028949 0.008171 -0.065738 3.72393 2.08438 3.21154 -0.001432 -0.046063 -0.019005 15.17441 2.08438 6.28584 0.001432 -0.046063 0.019005 25.07203 6.24181 6.20000 0.001432 0.046063 0.019005 13.62156 6.24181 3.12570 -0.001432 0.046063 -0.019005 22.55759 3.23914 2.59677 0.017989 0.004890 0.019937 16.13601 3.23914 6.72893 -0.017989 0.004890 -0.019937 6.23838 5.08705 6.81477 -0.017989 -0.004890 -0.019937 12.65996 5.08705 2.68261 0.017989 -0.004890 0.019937 13.01125 0.00000 7.64750 -0.009915 -0.000000 0.014358 5.88709 0.00000 1.84987 0.009915 -0.000000 -0.014358 12.11393 0.00000 8.97612 0.003784 -0.000000 -0.019435 6.78441 0.00000 0.52126 -0.003784 -0.000000 0.019435 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4675835092 eV energy without entropy= -676.4675835092 energy(sigma->0) = -676.46758351 d Force = 0.3773261E-02[ 0.309E-03, 0.724E-02] d Energy = 0.3707500E-02 0.658E-04 d Force = 0.1790449E+01[ 0.180E+01, 0.178E+01] d Ewald = 0.6607787E+00 0.113E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2325384E-02 (-0.3531081E-01) number of electron 560.0000018 magnetization augmentation part 35.1399881 magnetization free energy = -0.676469909727E+03 energy without entropy= -0.676469909727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.6849653E-03 (-0.8060067E-03) number of electron 560.0000018 magnetization augmentation part 35.1394974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.0504 free energy = -0.676470594693E+03 energy without entropy= -0.676470594693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.4967574E-04 (-0.1539744E-04) number of electron 560.0000018 magnetization augmentation part 35.1400257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 1.0355 1.8927 free energy = -0.676470545017E+03 energy without entropy= -0.676470545017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.5291273E-05 (-0.9161049E-05) number of electron 560.0000018 magnetization augmentation part 35.1400257 magnetization free energy = -0.676470539726E+03 energy without entropy= -0.676470539726E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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3.31011 -0.016023 0.002491 -0.015774 8.42178 6.51130 3.39629 -0.016023 -0.002491 -0.015774 10.47879 6.51130 6.10031 0.016023 -0.002491 0.015774 19.14981 1.64110 6.96433 0.018816 -0.013592 -0.054819 19.54869 1.64110 2.35992 -0.018816 -0.013592 0.054819 9.64972 6.68402 2.44610 -0.018816 0.013592 0.054819 9.25085 6.68402 7.05051 0.018816 0.013592 -0.054819 3.72403 2.08374 3.21108 -0.000172 -0.027696 -0.014967 15.17654 2.08374 6.28552 0.000172 -0.027696 0.014967 25.07551 6.24138 6.19934 0.000172 0.027696 0.014967 13.62299 6.24138 3.12490 -0.000172 0.027696 -0.014967 22.56064 3.23853 2.59626 0.019528 0.008951 0.020730 16.13786 3.23853 6.72799 -0.019528 0.008951 -0.020730 6.23889 5.08659 6.81417 -0.019528 -0.008951 -0.020730 12.66168 5.08659 2.68243 0.019528 -0.008951 0.020730 13.01269 0.00000 7.64745 -0.000559 0.000000 0.008883 5.88788 0.00000 1.84915 0.000559 0.000000 -0.008883 12.11534 0.00000 8.97513 0.001845 0.000000 -0.003867 6.78523 0.00000 0.52147 -0.001845 0.000000 0.003867 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4705397257 eV energy without entropy= -676.4705397257 energy(sigma->0) = -676.47053973 d Force = 0.2869563E-02[ 0.238E-02, 0.336E-02] d Energy = 0.2956216E-02-0.867E-04 d Force =-0.1180156E+01[-0.118E+01,-0.118E+01] d Ewald =-0.7703468E+00-0.410E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002956 1 .order -0.002909 -0.003387 -0.002431 (g-gl).g = 0.243E-01 g.g = 0.243E-01 gl.gl = 0.149E-01 g(Force) = 0.235E-01 g(Stress)= 0.814E-03 ortho = 0.811E-04 gamma = 1.62357 trial = 0.13847 opt step = 0.34183 (harmonic = 0.49083) maximal distance =0.01297297 next E = -676.472475 (d E = -0.00489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1425225E-02 (-0.7622923E-01) number of electron 560.0000015 magnetization augmentation part 35.1389510 magnetization free energy = -0.676471970242E+03 energy without entropy= -0.676471970242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1469517E-02 (-0.1741230E-02) number of electron 560.0000015 magnetization augmentation part 35.1380759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 1.0463 free energy = -0.676473439759E+03 energy without entropy= -0.676473439759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) : 0.1136537E-03 (-0.3382680E-04) number of electron 560.0000015 magnetization augmentation part 35.1387974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 1.0301 1.8780 free energy = -0.676473326105E+03 energy without entropy= -0.676473326105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.1203317E-04 (-0.2060078E-04) number of electron 560.0000015 magnetization augmentation part 35.1391026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 2.2354 1.0349 1.0349 free energy = -0.676473314072E+03 energy without entropy= -0.676473314072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2370143E-06 (-0.3202486E-05) number of electron 560.0000015 magnetization augmentation part 35.1391026 magnetization free energy = -0.676473314309E+03 energy without entropy= -0.676473314309E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7503 2 -35.7503 3 -35.3730 4 -35.3730 5 -35.3577 6 -35.3577 7 -35.3577 8 -35.3577 9 -39.7277 10 -40.1576 11 -39.4019 12 -39.4019 13 -39.2988 14 -39.2988 15 -39.2988 16 -39.2988 17 -95.2008 18 -95.2008 19 -95.2008 20 -95.2008 21 -95.0598 22 -95.0598 23 -95.0598 24 -95.0598 25 -94.0712 26 -94.0712 27 -93.6974 28 -93.6974 29 -93.4814 30 -93.4814 31 -93.4814 32 -93.4814 33 -74.5882 34 -74.5882 35 -74.5882 36 -74.5882 37 -74.6456 38 -74.6456 39 -74.6456 40 -74.6456 41 -74.7123 42 -74.7123 43 -74.7123 44 -74.7123 45 -74.8148 46 -74.8148 47 -74.8148 48 -74.8148 49 -74.7502 50 -74.7502 51 -74.7502 52 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0.022089 0.014958 0.021719 16.14058 3.23762 6.72661 -0.022089 0.014958 -0.021719 6.23964 5.08592 6.81328 -0.022089 -0.014958 -0.021719 12.66420 5.08592 2.68218 0.022089 -0.014958 0.021719 13.01481 0.00000 7.64738 0.013116 -0.000000 0.000849 5.88903 0.00000 1.84808 -0.013116 -0.000000 -0.000849 12.11740 0.00000 8.97368 -0.000931 -0.000000 0.019199 6.78644 0.00000 0.52178 0.000931 -0.000000 -0.019199 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4733143089 eV energy without entropy= -676.4733143089 energy(sigma->0) = -676.47331431 d Force = 0.2623895E-02[ 0.175E-02, 0.350E-02] d Energy = 0.2774583E-02-0.151E-03 d Force =-0.1731099E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1128508E+01-0.603E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5409655E-02 (-0.3043747E+00) number of electron 560.0000008 magnetization augmentation part 35.1365953 magnetization free energy = -0.676467904417E+03 energy without entropy= -0.676467904417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5843277E-02 (-0.6907367E-02) number of electron 560.0000008 magnetization augmentation part 35.1349897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.0418 free energy = -0.676473747695E+03 energy without entropy= -0.676473747695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.4490332E-03 (-0.1318672E-03) number of electron 560.0000008 magnetization augmentation part 35.1361872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 1.0357 1.8807 free energy = -0.676473298661E+03 energy without entropy= -0.676473298661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.5405499E-04 (-0.8025747E-04) number of electron 560.0000008 magnetization augmentation part 35.1367376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.2294 1.0341 1.0341 free energy = -0.676473244606E+03 energy without entropy= -0.676473244606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) :-0.1804321E-05 (-0.1244782E-04) number of electron 560.0000008 magnetization augmentation part 35.1362842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.3925 1.1081 1.1081 0.8097 free energy = -0.676473246411E+03 energy without entropy= -0.676473246411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) :-0.8849966E-06 (-0.2133153E-05) number of electron 560.0000008 magnetization augmentation part 35.1362842 magnetization free energy = -0.676473247296E+03 energy without entropy= -0.676473247296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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0.00000 0.52240 0.006585 -0.000000 -0.065453 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4732472957 eV energy without entropy= -676.4732472957 energy(sigma->0) = -676.47324730 d Force =-0.3736931E-03[-0.425E-02, 0.350E-02] d Energy =-0.6701327E-04-0.307E-03 d Force =-0.3455441E+01[-0.345E+01,-0.346E+01] d Ewald =-0.2247318E+01-0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.3878028E-03 (-0.7787002E-01) number of electron 560.0000011 magnetization augmentation part 35.1377241 magnetization free energy = -0.676472858608E+03 energy without entropy= -0.676472858608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1489185E-02 (-0.1766947E-02) number of electron 560.0000011 magnetization augmentation part 35.1386119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 1.0300 free energy = -0.676474347793E+03 energy without entropy= -0.676474347793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.1216810E-03 (-0.3373063E-04) number of electron 560.0000011 magnetization augmentation part 35.1377020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 1.0380 1.8667 free energy = -0.676474226112E+03 energy without entropy= -0.676474226112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1477428E-04 (-0.2143481E-04) number of electron 560.0000011 magnetization augmentation part 35.1373310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 2.2060 1.0368 1.0368 free energy = -0.676474211338E+03 energy without entropy= -0.676474211338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.4589601E-06 (-0.3128208E-05) number of electron 560.0000011 magnetization augmentation part 35.1373310 magnetization free energy = -0.676474211797E+03 energy without entropy= -0.676474211797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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----------------------------------------------------------------------------------- 13.32476 0.00000 3.94842 -0.009592 0.000000 -0.013933 5.58231 0.00000 5.54591 0.009592 0.000000 0.013933 2.95027 0.00000 9.01375 -0.005490 0.000000 -0.025913 15.95680 0.00000 0.48059 0.005490 0.000000 0.025913 22.86608 5.08503 8.00779 -0.007862 -0.013229 0.002370 15.84675 5.08503 1.31223 0.007862 -0.013229 -0.002370 5.94387 3.23697 1.39939 0.007862 0.013229 -0.002370 12.96320 3.23697 8.09495 -0.007862 0.013229 0.002370 9.45354 0.00000 4.74717 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50210 4.16100 4.79075 0.000000 0.000000 -0.000000 14.40498 4.16100 4.70359 0.000000 0.000000 -0.000000 19.58188 4.12479 2.23982 0.001613 0.032775 -0.043578 19.13094 4.12479 7.08020 -0.001613 0.032775 0.043578 9.22807 4.19721 7.16736 -0.001613 -0.032775 0.043578 9.67901 4.19721 2.32698 0.001613 -0.032775 -0.043578 21.25601 5.49988 4.84103 0.069498 0.075022 0.006853 17.45681 5.49988 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-0.041849 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4742117967 eV energy without entropy= -676.4742117967 energy(sigma->0) = -676.47421180 d Force = 0.1170692E-02[ 0.190E-03, 0.215E-02] d Energy = 0.9645010E-03 0.206E-03 d Force = 0.1744866E+01[ 0.175E+01, 0.174E+01] d Ewald = 0.1134454E+01 0.610E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2678859E-02 (-0.5686736E-01) number of electron 560.0000009 magnetization augmentation part 35.1368136 magnetization free energy = -0.676476890197E+03 energy without entropy= -0.676476890197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.9958361E-03 (-0.1230528E-02) number of electron 560.0000009 magnetization augmentation part 35.1405426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 1.0493 free energy = -0.676477886033E+03 energy without entropy= -0.676477886033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) : 0.1020053E-03 (-0.2736745E-04) number of electron 560.0000009 magnetization augmentation part 35.1431258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 1.0029 2.0571 free energy = -0.676477784028E+03 energy without entropy= -0.676477784028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.1317552E-04 (-0.1384410E-04) number of electron 560.0000009 magnetization augmentation part 35.1430499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 2.3407 1.0481 1.0481 free energy = -0.676477770852E+03 energy without entropy= -0.676477770852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.1792789E-05 (-0.2178699E-05) number of electron 560.0000009 magnetization augmentation part 35.1430499 magnetization free energy = -0.676477772645E+03 energy without entropy= -0.676477772645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4777726451 eV energy without entropy= -676.4777726451 energy(sigma->0) = -676.47777265 d Force = 0.3234049E-02[ 0.284E-02, 0.362E-02] d Energy = 0.3560848E-02-0.327E-03 d Force =-0.3619116E+01[-0.362E+01,-0.362E+01] d Ewald =-0.1897780E+01-0.172E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003561 1 .order -0.003567 -0.003988 -0.003145 (g-gl).g = 0.183E-01 g.g = 0.183E-01 gl.gl = 0.243E-01 g(Force) = 0.172E-01 g(Stress)= 0.108E-02 ortho =-0.143E-03 gamma = 0.75236 trial = 0.21930 opt step = 0.87721 (harmonic = 1.03767) maximal distance =0.02773866 next E = -676.483647 (d E = -0.00943) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2443614E-02 (-0.5119190E+00) number of electron 560.0000003 magnetization augmentation part 35.1402933 magnetization free energy = -0.676475327239E+03 energy without entropy= -0.676475327239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.8988606E-02 (-0.1110307E-01) number of electron 560.0000003 magnetization augmentation part 35.1515223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.0549 free energy = -0.676484315845E+03 energy without entropy= -0.676484315845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.8720364E-03 (-0.2480194E-03) number of electron 560.0000003 magnetization augmentation part 35.1588088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 1.0034 2.0564 free energy = -0.676483443808E+03 energy without entropy= -0.676483443808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.1071032E-03 (-0.1201355E-03) number of electron 560.0000003 magnetization augmentation part 35.1583508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 2.3447 1.0479 1.0479 free energy = -0.676483336705E+03 energy without entropy= -0.676483336705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9525938E-05 (-0.2003837E-04) number of electron 560.0000003 magnetization augmentation part 35.1562841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.4039 1.1393 1.1393 0.8230 free energy = -0.676483346231E+03 energy without entropy= -0.676483346231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.1462875E-05 (-0.2684026E-05) number of electron 560.0000003 magnetization augmentation part 35.1562841 magnetization free energy = -0.676483347694E+03 energy without entropy= -0.676483347694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4833476940 eV energy without entropy= -676.4833476940 energy(sigma->0) = -676.48334769 d Force = 0.4978271E-02[ 0.142E-02, 0.853E-02] d Energy = 0.5575049E-02-0.597E-03 d Force =-0.1083538E+02[-0.108E+02,-0.109E+02] d Ewald =-0.5666267E+01-0.517E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.3539851E-02 (-0.1200178E+00) number of electron 560.0000002 magnetization augmentation part 35.1526963 magnetization free energy = -0.676486886082E+03 energy without entropy= -0.676486886082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.2159643E-02 (-0.2748443E-02) number of electron 560.0000002 magnetization augmentation part 35.1515128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.0177 free energy = -0.676489045725E+03 energy without entropy= -0.676489045725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2360489E-03 (-0.6609126E-04) number of electron 560.0000002 magnetization augmentation part 35.1514182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0877 1.7828 free energy = -0.676488809677E+03 energy without entropy= -0.676488809677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.5141534E-04 (-0.3218487E-04) number of electron 560.0000002 magnetization augmentation part 35.1515343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 2.2730 1.0126 1.0126 free energy = -0.676488758261E+03 energy without entropy= -0.676488758261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.9844516E-06 (-0.5053588E-05) number of electron 560.0000002 magnetization augmentation part 35.1515343 magnetization free energy = -0.676488759246E+03 energy without entropy= -0.676488759246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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10318.28480 10267.20821 0.06480 0.00447 22.04729 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.6063765 0.4758513 0.5928651 0.0000000 0.0000000 0.2451929 in kB 0.6105351 0.4791147 0.5969310 0.0000000 0.0000000 0.2468744 external PRESSURE = 0.5621936 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.26 direct lattice vectors reciprocal lattice vectors 19.823479612 0.000000000 -0.172564501 0.050486085 -0.060164585 0.004693219 9.911739806 8.310536901 -0.086282251 0.000000000 0.120329169 0.000000000 -0.898636475 0.000000000 9.666848758 0.000901235 0.000000000 0.103530107 length of vectors 19.824230690 12.935032052 9.708527820 0.078680673 0.120329169 0.103534029 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.52303 0.021849 -0.000000 -0.001754 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4887592456 eV energy without entropy= -676.4887592456 energy(sigma->0) = -676.48875925 d Force = 0.5136582E-02[ 0.398E-02, 0.629E-02] d Energy = 0.5411552E-02-0.275E-03 d Force = 0.1230973E+01[ 0.124E+01, 0.123E+01] d Ewald = 0.1943606E+01-0.713E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005412 1 .order -0.005402 -0.006738 -0.004066 (g-gl).g = 0.197E-01 g.g = 0.226E-01 gl.gl = 0.183E-01 g(Force) = 0.214E-01 g(Stress)= 0.121E-02 ortho = 0.260E-02 gamma = 1.07753 trial = 0.26535 opt step = 0.66918 (harmonic = 0.66918) maximal distance =0.02411149 next E = -676.491844 (d E = -0.00850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1261931E-02 (-0.2776066E+00) number of electron 560.0000004 magnetization augmentation part 35.1468514 magnetization free energy = -0.676487496330E+03 energy without entropy= -0.676487496330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.4994011E-02 (-0.6341005E-02) number of electron 560.0000004 magnetization augmentation part 35.1452656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0196 1.0196 free energy = -0.676492490341E+03 energy without entropy= -0.676492490341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5432197E-03 (-0.1504750E-03) number of electron 560.0000004 magnetization augmentation part 35.1450297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 1.0853 1.7838 free energy = -0.676491947121E+03 energy without entropy= -0.676491947121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.1205195E-03 (-0.7276278E-04) number of electron 560.0000004 magnetization augmentation part 35.1452261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.2814 1.0144 1.0144 free energy = -0.676491826602E+03 energy without entropy= -0.676491826602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) :-0.2300076E-05 (-0.1169395E-04) number of electron 560.0000004 magnetization augmentation part 35.1453698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.4691 1.1136 1.1136 0.8283 free energy = -0.676491828902E+03 energy without entropy= -0.676491828902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.1706649E-06 (-0.2107756E-05) number of electron 560.0000004 magnetization augmentation part 35.1453698 magnetization free energy = -0.676491829073E+03 energy without entropy= -0.676491829073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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0.023359 -0.000000 0.002756 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4918290727 eV energy without entropy= -676.4918290727 energy(sigma->0) = -676.49182907 d Force = 0.3365171E-02[ 0.669E-03, 0.606E-02] d Energy = 0.3069827E-02 0.295E-03 d Force = 0.1891863E+01[ 0.190E+01, 0.188E+01] d Ewald = 0.2975903E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.2178646E-02 (-0.9079488E-01) number of electron 560.0000008 magnetization augmentation part 35.1439957 magnetization free energy = -0.676494007548E+03 energy without entropy= -0.676494007548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1630416E-02 (-0.1960355E-02) number of electron 560.0000008 magnetization augmentation part 35.1423628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 0.9786 free energy = -0.676495637964E+03 energy without entropy= -0.676495637964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.1238140E-03 (-0.3926253E-04) number of electron 560.0000008 magnetization augmentation part 35.1418970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 1.0040 2.0877 free energy = -0.676495514150E+03 energy without entropy= -0.676495514150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2563949E-04 (-0.2465234E-04) number of electron 560.0000008 magnetization augmentation part 35.1420838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 2.3418 0.9711 0.9711 free energy = -0.676495488510E+03 energy without entropy= -0.676495488510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5369657E-06 (-0.4158903E-05) number of electron 560.0000008 magnetization augmentation part 35.1420838 magnetization free energy = -0.676495487974E+03 energy without entropy= -0.676495487974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.00000 0.52403 0.020084 -0.000000 0.000166 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4954879735 eV energy without entropy= -676.4954879735 energy(sigma->0) = -676.49548797 d Force = 0.3982492E-02[ 0.338E-02, 0.458E-02] d Energy = 0.3658901E-02 0.324E-03 d Force = 0.1994108E+01[ 0.200E+01, 0.199E+01] d Ewald = 0.2307833E+01-0.314E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003659 1 .order -0.003649 -0.004234 -0.003065 (g-gl).g = 0.325E-01 g.g = 0.271E-01 gl.gl = 0.226E-01 g(Force) = 0.266E-01 g(Stress)= 0.525E-03 ortho =-0.242E-03 gamma = 1.43909 trial = 0.15840 opt step = 0.57338 (harmonic = 0.57338) maximal distance =0.03122512 next E = -676.499493 (d E = -0.00766) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6232138E-02 (-0.6225315E+00) number of electron 560.0000018 magnetization augmentation part 35.1384057 magnetization free energy = -0.676489256372E+03 energy without entropy= -0.676489256372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1111573E-01 (-0.1339325E-01) number of electron 560.0000018 magnetization augmentation part 35.1343413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.676500372099E+03 energy without entropy= -0.676500372099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.8548122E-03 (-0.2684796E-03) number of electron 560.0000018 magnetization augmentation part 35.1325910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 1.0032 2.0947 free energy = -0.676499517287E+03 energy without entropy= -0.676499517287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1855511E-03 (-0.1704373E-03) number of electron 560.0000018 magnetization augmentation part 35.1329188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 2.3502 0.9692 0.9692 free energy = -0.676499331735E+03 energy without entropy= -0.676499331735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3809975E-05 (-0.2903971E-04) number of electron 560.0000018 magnetization augmentation part 35.1331602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.4557 1.0851 1.0851 0.7757 free energy = -0.676499327925E+03 energy without entropy= -0.676499327925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.4343521E-05 (-0.6312974E-05) number of electron 560.0000018 magnetization augmentation part 35.1331602 magnetization free energy = -0.676499323582E+03 energy without entropy= -0.676499323582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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-0.006446 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4993235820 eV energy without entropy= -676.4993235820 energy(sigma->0) = -676.49932358 d Force = 0.4618719E-02[ 0.380E-03, 0.886E-02] d Energy = 0.3835608E-02 0.783E-03 d Force = 0.5275554E+01[ 0.531E+01, 0.524E+01] d Ewald = 0.6104494E+01-0.829E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.2507799E-02 (-0.7905967E-01) number of electron 560.0000020 magnetization augmentation part 35.1341677 magnetization free energy = -0.676501835725E+03 energy without entropy= -0.676501835725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1539195E-02 (-0.1805169E-02) number of electron 560.0000020 magnetization augmentation part 35.1371495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 1.0101 free energy = -0.676503374920E+03 energy without entropy= -0.676503374920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.1099274E-03 (-0.3557149E-04) number of electron 560.0000020 magnetization augmentation part 35.1400814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 1.0189 1.9069 free energy = -0.676503264992E+03 energy without entropy= -0.676503264992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.9013376E-05 (-0.2170074E-04) number of electron 560.0000020 magnetization augmentation part 35.1405941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 2.3717 1.0385 1.0385 free energy = -0.676503255979E+03 energy without entropy= -0.676503255979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1304063E-05 (-0.3834709E-05) number of electron 560.0000020 magnetization augmentation part 35.1405941 magnetization free energy = -0.676503257283E+03 energy without entropy= -0.676503257283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-0.004630 18.36555 1.81033 3.33206 -0.016361 0.012905 0.004630 8.43932 6.48752 3.41609 -0.016361 -0.012905 0.004630 10.51539 6.48752 6.08363 0.016361 -0.012905 -0.004630 19.22813 1.60886 6.95626 -0.030460 -0.007937 -0.018584 19.57904 1.60886 2.37539 0.030460 -0.007937 0.018584 9.65281 6.68899 2.45943 0.030460 0.007937 0.018584 9.30190 6.68899 7.04029 -0.030460 0.007937 -0.018584 3.73226 2.07228 3.20571 0.003356 0.020534 -0.006111 15.22245 2.07228 6.29401 -0.003356 0.020534 0.006111 25.14868 6.22557 6.20997 -0.003356 -0.020534 0.006111 13.65849 6.22557 3.12168 0.003356 -0.020534 -0.006111 22.62545 3.23174 2.60777 -0.004491 0.012601 -0.002038 16.18172 3.23174 6.72388 0.004491 0.012601 0.002038 6.25549 5.06611 6.80792 0.004491 -0.012601 0.002038 12.69922 5.06611 2.69181 -0.004491 -0.012601 -0.002038 13.05416 0.00000 7.65546 0.021266 -0.000000 -0.003156 5.90055 0.00000 1.84426 -0.021266 -0.000000 0.003156 12.14883 0.00000 8.97469 -0.005741 -0.000000 0.008144 6.80588 0.00000 0.52503 0.005741 -0.000000 -0.008144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5032572830 eV energy without entropy= -676.5032572830 energy(sigma->0) = -676.50325728 d Force = 0.3956724E-02[ 0.310E-02, 0.481E-02] d Energy = 0.3933701E-02 0.230E-04 d Force =-0.3201456E+01[-0.320E+01,-0.320E+01] d Ewald =-0.1607907E+01-0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003934 1 .order -0.003964 -0.004836 -0.003091 (g-gl).g = 0.155E-01 g.g = 0.205E-01 gl.gl = 0.271E-01 g(Force) = 0.194E-01 g(Stress)= 0.106E-02 ortho =-0.748E-03 gamma = 0.57190 trial = 0.24139 opt step = 0.66906 (harmonic = 0.66906) maximal distance =0.02113524 next E = -676.506026 (d E = -0.00670) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1731547E-02 (-0.2478884E+00) number of electron 560.0000025 magnetization augmentation part 35.1411659 magnetization free energy = -0.676501524432E+03 energy without entropy= -0.676501524432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.4796948E-02 (-0.5612427E-02) number of electron 560.0000025 magnetization augmentation part 35.1464097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 1.0087 free energy = -0.676506321380E+03 energy without entropy= -0.676506321380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.3477820E-03 (-0.1093002E-03) number of electron 560.0000025 magnetization augmentation part 35.1514429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 1.0172 1.9201 free energy = -0.676505973598E+03 energy without entropy= -0.676505973598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2750516E-04 (-0.6796341E-04) number of electron 560.0000025 magnetization augmentation part 35.1523016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 2.3768 1.0361 1.0361 free energy = -0.676505946093E+03 energy without entropy= -0.676505946093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6138 total energy-change (2. order) :-0.4055859E-05 (-0.1179673E-04) number of electron 560.0000025 magnetization augmentation part 35.1504205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.4768 1.1149 1.1149 0.8085 free energy = -0.676505950149E+03 energy without entropy= -0.676505950149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) :-0.1919725E-05 (-0.1671565E-05) number of electron 560.0000025 magnetization augmentation part 35.1504205 magnetization free energy = -0.676505952069E+03 energy without entropy= -0.676505952069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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0.00000 0.52496 -0.004727 -0.000000 -0.011270 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5059520687 eV energy without entropy= -676.5059520687 energy(sigma->0) = -676.50595207 d Force = 0.2801853E-02[ 0.104E-03, 0.550E-02] d Energy = 0.2694786E-02 0.107E-03 d Force =-0.5671418E+01[-0.567E+01,-0.567E+01] d Ewald =-0.2848101E+01-0.282E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2371980E-02 (-0.9894838E-01) number of electron 560.0000027 magnetization augmentation part 35.1478283 magnetization free energy = -0.676508322129E+03 energy without entropy= -0.676508322129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1908348E-02 (-0.2270397E-02) number of electron 560.0000027 magnetization augmentation part 35.1480347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.676510230477E+03 energy without entropy= -0.676510230477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1445430E-03 (-0.4670980E-04) number of electron 560.0000027 magnetization augmentation part 35.1502188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 1.0486 1.6844 free energy = -0.676510085934E+03 energy without entropy= -0.676510085934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.1802565E-04 (-0.2821665E-04) number of electron 560.0000027 magnetization augmentation part 35.1507634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 2.2658 0.9952 0.9952 free energy = -0.676510067908E+03 energy without entropy= -0.676510067908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) :-0.2049761E-05 (-0.4345414E-05) number of electron 560.0000027 magnetization augmentation part 35.1507634 magnetization free energy = -0.676510069958E+03 energy without entropy= -0.676510069958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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----------------------------------------------------------------------------------- 13.33756 0.00000 3.93486 0.016047 0.000000 0.001905 5.62214 0.00000 5.56347 -0.016047 -0.000000 -0.001905 2.94730 0.00000 8.98902 0.006804 -0.000000 -0.015212 16.01240 0.00000 0.50931 -0.006804 0.000000 0.015212 22.92558 5.05666 8.00581 -0.005095 0.003234 0.008279 15.89238 5.05666 1.32330 0.005095 0.003234 -0.008279 5.96325 3.23589 1.40791 0.005095 -0.003234 -0.008279 12.99645 3.23589 8.09042 -0.005095 -0.003234 0.008279 9.47985 0.00000 4.74916 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51528 4.14627 4.79147 -0.000000 0.000000 -0.000000 14.44441 4.14627 4.70686 -0.000000 0.000000 -0.000000 19.63600 4.11011 2.24141 -0.007092 -0.038700 -0.028473 19.18196 4.11011 7.08770 0.007092 -0.038700 0.028473 9.25283 4.18243 7.17231 0.007092 0.038700 0.028473 9.70687 4.18243 2.32602 -0.007092 0.038700 -0.028473 21.31312 5.47632 4.83609 -0.007044 -0.016024 -0.000674 17.50484 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18.36779 1.81086 3.33477 -0.024036 -0.012640 0.002175 8.43866 6.48168 3.41937 -0.024036 0.012640 0.002175 10.52103 6.48168 6.07895 0.024036 0.012640 -0.002175 19.23558 1.60214 6.95166 -0.018872 -0.020572 -0.022046 19.58238 1.60214 2.37746 0.018872 -0.020572 0.022046 9.65325 6.69041 2.46206 0.018872 0.020572 0.022046 9.30644 6.69041 7.03626 -0.018872 0.020572 -0.022046 3.73336 2.07014 3.20395 -0.003628 0.020159 -0.010722 15.22633 2.07014 6.29438 0.003628 0.020159 0.010722 25.15547 6.22241 6.20977 0.003628 -0.020159 0.010722 13.66249 6.22241 3.11934 -0.003628 -0.020159 -0.010722 22.63244 3.23176 2.60791 -0.030549 0.007380 -0.018582 16.18551 3.23176 6.72120 0.030549 0.007380 0.018582 6.25638 5.06079 6.80581 0.030549 -0.007380 0.018582 12.70331 5.06079 2.69252 -0.030549 -0.007380 -0.018582 13.05886 0.00000 7.65519 0.055480 0.000000 -0.002907 5.90083 0.00000 1.84314 -0.055480 0.000000 0.002907 12.15066 0.00000 8.97384 0.008521 0.000000 0.012022 6.80903 0.00000 0.52449 -0.008521 0.000000 -0.012022 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5100699577 eV energy without entropy= -676.5100699577 energy(sigma->0) = -676.51006996 d Force = 0.4117979E-02[ 0.305E-02, 0.519E-02] d Energy = 0.4117889E-02 0.898E-07 d Force =-0.1511188E+01[-0.151E+01,-0.151E+01] d Ewald =-0.6602803E+00-0.851E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004118 1 .order -0.004111 -0.005211 -0.003011 (g-gl).g = 0.243E-01 g.g = 0.247E-01 gl.gl = 0.205E-01 g(Force) = 0.242E-01 g(Stress)= 0.546E-03 ortho =-0.118E-03 gamma = 1.18707 trial = 0.21211 opt step = 0.50242 (harmonic = 0.50242) maximal distance =0.01804588 next E = -676.512123 (d E = -0.00617) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1231964E-02 (-0.1850606E+00) number of electron 560.0000029 magnetization augmentation part 35.1470424 magnetization free energy = -0.676508835944E+03 energy without entropy= -0.676508835944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3574407E-02 (-0.4246933E-02) number of electron 560.0000029 magnetization augmentation part 35.1472602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.676512410350E+03 energy without entropy= -0.676512410350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2685636E-03 (-0.8659425E-04) number of electron 560.0000029 magnetization augmentation part 35.1501654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 1.0446 1.6989 free energy = -0.676512141787E+03 energy without entropy= -0.676512141787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.3163172E-04 (-0.5231492E-04) number of electron 560.0000029 magnetization augmentation part 35.1508428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.2760 0.9984 0.9984 free energy = -0.676512110155E+03 energy without entropy= -0.676512110155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) :-0.3344932E-05 (-0.8140295E-05) number of electron 560.0000029 magnetization augmentation part 35.1508428 magnetization free energy = -0.676512113500E+03 energy without entropy= -0.676512113500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7538 2 -35.7538 3 -35.3914 4 -35.3914 5 -35.3740 6 -35.3740 7 -35.3740 8 -35.3740 9 -39.6698 10 -40.1290 11 -39.4080 12 -39.4080 13 -39.3171 14 -39.3171 15 -39.3171 16 -39.3171 17 -95.2143 18 -95.2143 19 -95.2143 20 -95.2143 21 -95.0419 22 -95.0419 23 -95.0419 24 -95.0419 25 -94.0503 26 -94.0503 27 -93.6970 28 -93.6970 29 -93.4987 30 -93.4986 31 -93.4987 32 -93.4986 33 -74.5878 34 -74.5878 35 -74.5878 36 -74.5878 37 -74.6674 38 -74.6674 39 -74.6674 40 -74.6674 41 -74.7190 42 -74.7190 43 -74.7190 44 -74.7190 45 -74.8331 46 -74.8331 47 -74.8331 48 -74.8331 49 -74.7441 50 -74.7441 51 -74.7441 52 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16.18828 3.23204 6.71969 -0.009723 -0.007183 -0.006103 6.25731 5.05811 6.80500 -0.009723 0.007183 -0.006103 12.70521 5.05811 2.69213 0.009723 0.007183 0.006103 13.06211 0.00000 7.65462 0.022306 0.000000 0.013182 5.90041 0.00000 1.84251 -0.022306 0.000000 -0.013182 12.15170 0.00000 8.97327 0.013701 0.000000 0.012759 6.81082 0.00000 0.52386 -0.013701 0.000000 -0.012759 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5121135000 eV energy without entropy= -676.5121135000 energy(sigma->0) = -676.51211350 d Force = 0.2151971E-02[ 0.129E-03, 0.417E-02] d Energy = 0.2043542E-02 0.108E-03 d Force =-0.2065322E+01[-0.206E+01,-0.207E+01] d Ewald =-0.9010115E+00-0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1578423E-02 (-0.5552347E-01) number of electron 560.0000031 magnetization augmentation part 35.1468417 magnetization free energy = -0.676513688578E+03 energy without entropy= -0.676513688578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1047995E-02 (-0.1252396E-02) number of electron 560.0000031 magnetization augmentation part 35.1429622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 1.0851 free energy = -0.676514736573E+03 energy without entropy= -0.676514736573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8741329E-04 (-0.2658669E-04) number of electron 560.0000031 magnetization augmentation part 35.1411131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 1.0139 2.2191 free energy = -0.676514649160E+03 energy without entropy= -0.676514649160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1092376E-04 (-0.1552816E-04) number of electron 560.0000031 magnetization augmentation part 35.1411930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.4122 0.9914 0.9914 free energy = -0.676514638236E+03 energy without entropy= -0.676514638236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2230612E-05 (-0.2876942E-05) number of electron 560.0000031 magnetization augmentation part 35.1411930 magnetization free energy = -0.676514636006E+03 energy without entropy= -0.676514636006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7544 2 -35.7544 3 -35.3963 4 -35.3963 5 -35.3775 6 -35.3775 7 -35.3775 8 -35.3775 9 -39.6667 10 -40.1226 11 -39.4102 12 -39.4102 13 -39.3152 14 -39.3152 15 -39.3152 16 -39.3152 17 -95.2137 18 -95.2137 19 -95.2137 20 -95.2137 21 -95.0493 22 -95.0493 23 -95.0493 24 -95.0493 25 -94.0531 26 -94.0531 27 -93.6993 28 -93.6993 29 -93.5008 30 -93.5007 31 -93.5008 32 -93.5007 33 -74.5881 34 -74.5881 35 -74.5881 36 -74.5881 37 -74.6599 38 -74.6599 39 -74.6599 40 -74.6599 41 -74.7200 42 -74.7200 43 -74.7200 44 -74.7200 45 -74.8333 46 -74.8333 47 -74.8333 48 -74.8333 49 -74.7450 50 -74.7450 51 -74.7450 52 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16.19016 3.23244 6.71867 -0.019449 -0.009269 -0.014910 6.25777 5.05742 6.80460 -0.019449 0.009269 -0.014910 12.70684 5.05742 2.69176 0.019449 0.009269 0.014910 13.06446 0.00000 7.65442 -0.010975 0.000000 0.024378 5.90015 0.00000 1.84193 0.010975 -0.000000 -0.024378 12.15276 0.00000 8.97315 0.012904 0.000000 -0.003752 6.81185 0.00000 0.52321 -0.012904 0.000000 0.003752 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5146360056 eV energy without entropy= -676.5146360056 energy(sigma->0) = -676.51463601 d Force = 0.2476012E-02[ 0.165E-02, 0.330E-02] d Energy = 0.2522506E-02-0.465E-04 d Force = 0.4692145E+01[ 0.469E+01, 0.469E+01] d Ewald = 0.3908144E+01 0.784E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002523 1 .order -0.002530 -0.003384 -0.001675 (g-gl).g = 0.132E-01 g.g = 0.126E-01 gl.gl = 0.247E-01 g(Force) = 0.120E-01 g(Stress)= 0.626E-03 ortho =-0.156E-03 gamma = 0.53563 trial = 0.27017 opt step = 0.53501 (harmonic = 0.53501) maximal distance =0.00990487 next E = -676.515465 (d E = -0.00335) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.8030204E-04 (-0.5339680E-01) number of electron 560.0000031 magnetization augmentation part 35.1383665 magnetization free energy = -0.676514557934E+03 energy without entropy= -0.676514557934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1007450E-02 (-0.1204863E-02) number of electron 560.0000031 magnetization augmentation part 35.1347589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 1.0783 free energy = -0.676515565384E+03 energy without entropy= -0.676515565384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8875005E-04 (-0.2516683E-04) number of electron 560.0000031 magnetization augmentation part 35.1330140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6133 1.0126 2.2140 free energy = -0.676515476634E+03 energy without entropy= -0.676515476634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1358489E-04 (-0.1523884E-04) number of electron 560.0000031 magnetization augmentation part 35.1330730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.4067 0.9892 0.9892 free energy = -0.676515463049E+03 energy without entropy= -0.676515463049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2337758E-05 (-0.2899150E-05) number of electron 560.0000031 magnetization augmentation part 35.1330730 magnetization free energy = -0.676515460711E+03 energy without entropy= -0.676515460711E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7558 2 -35.7558 3 -35.4019 4 -35.4019 5 -35.3819 6 -35.3819 7 -35.3819 8 -35.3819 9 -39.6638 10 -40.1163 11 -39.4122 12 -39.4122 13 -39.3124 14 -39.3124 15 -39.3124 16 -39.3124 17 -95.2129 18 -95.2129 19 -95.2129 20 -95.2129 21 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0.0110096 in kB -0.0029615 -0.4949452 -0.9749406 0.0000000 0.0000000 0.0110865 external PRESSURE = -0.4909491 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.07 direct lattice vectors reciprocal lattice vectors 19.867533587 0.000000000 -0.173083987 0.050374264 -0.060316777 0.004693550 9.933766793 8.289567572 -0.086541994 0.000000000 0.120633554 0.000000000 -0.900865490 0.000000000 9.668681383 0.000901775 0.000000000 0.103510741 length of vectors 19.868287518 12.938475287 9.710559114 0.078725533 0.120633554 0.103514669 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 -.515E-06 0.629E+02 0.144E+03 0.251E-10 -.630E+02 0.108E+01 0.000E+00 0.192E+00 0.456E-02 -.183E-06 -.314E-02 0.145E+03 0.515E-06 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6.69458 2.46483 -0.006837 -0.007768 0.054333 9.31101 6.69458 7.03076 0.006837 -0.007768 -0.054333 3.73456 2.06894 3.20156 -0.001873 0.012536 -0.009055 15.23210 2.06894 6.29404 0.001873 0.012536 0.009055 25.16587 6.22063 6.20750 0.001873 -0.012536 0.009055 13.66833 6.22063 3.11502 -0.001873 -0.012536 -0.009055 22.64221 3.23283 2.60485 0.028745 -0.011266 0.023494 16.19199 3.23283 6.71766 -0.028745 -0.011266 -0.023494 6.25823 5.05674 6.80420 -0.028745 0.011266 -0.023494 12.70844 5.05674 2.69139 0.028745 0.011266 0.023494 13.06677 0.00000 7.65423 -0.043377 -0.000000 0.035209 5.89990 0.00000 1.84136 0.043377 -0.000000 -0.035209 12.15380 0.00000 8.97303 0.012103 -0.000000 -0.019859 6.81287 0.00000 0.52257 -0.012103 -0.000000 0.019859 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5154607113 eV energy without entropy= -676.5154607113 energy(sigma->0) = -676.51546071 d Force = 0.8273962E-03[ 0.377E-04, 0.162E-02] d Energy = 0.8247057E-03 0.269E-05 d Force = 0.4597936E+01[ 0.460E+01, 0.460E+01] d Ewald = 0.3829763E+01 0.768E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1303933E-02 (-0.5286432E-01) number of electron 560.0000033 magnetization augmentation part 35.1323109 magnetization free energy = -0.676516766982E+03 energy without entropy= -0.676516766982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1068658E-02 (-0.1295079E-02) number of electron 560.0000033 magnetization augmentation part 35.1339302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 0.9711 free energy = -0.676517835640E+03 energy without entropy= -0.676517835640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8769495E-04 (-0.2597348E-04) number of electron 560.0000033 magnetization augmentation part 35.1336524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 1.0749 1.8878 free energy = -0.676517747945E+03 energy without entropy= -0.676517747945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2086310E-04 (-0.1543675E-04) number of electron 560.0000033 magnetization augmentation part 35.1334538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.3289 1.0171 1.0171 free energy = -0.676517727082E+03 energy without entropy= -0.676517727082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.7302951E-06 (-0.3118556E-05) number of electron 560.0000033 magnetization augmentation part 35.1334538 magnetization free energy = -0.676517727812E+03 energy without entropy= -0.676517727812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7550 2 -35.7550 3 -35.4043 4 -35.4043 5 -35.3814 6 -35.3814 7 -35.3814 8 -35.3814 9 -39.6610 10 -40.1251 11 -39.4103 12 -39.4103 13 -39.3131 14 -39.3131 15 -39.3131 16 -39.3131 17 -95.2101 18 -95.2101 19 -95.2101 20 -95.2101 21 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0.0753386 in kB -0.1349394 -0.5140073 -0.7407434 0.0000000 0.0000000 0.0758674 external PRESSURE = -0.4632300 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.01 direct lattice vectors reciprocal lattice vectors 19.870096733 0.000000000 -0.174172459 0.050368051 -0.060322295 0.004696703 9.935048367 8.288809371 -0.087086230 0.000000000 0.120644589 0.000000000 -0.901517445 0.000000000 9.667990478 0.000907399 0.000000000 0.103518724 length of vectors 19.870860078 12.938977195 9.709931698 0.078725972 0.120644589 0.103522701 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 -.152E-06 0.628E+02 0.144E+03 0.351E-11 -.630E+02 0.108E+01 0.000E+00 0.190E+00 0.245E-02 -.289E-06 -.184E-02 0.145E+03 0.152E-06 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2.46616 0.001096 -0.000831 0.045795 9.31225 6.69544 7.02766 -0.001096 -0.000831 -0.045795 3.73486 2.06873 3.20042 -0.001831 0.022594 -0.007404 15.23372 2.06873 6.29339 0.001831 0.022594 0.007404 25.16877 6.22008 6.20631 0.001831 -0.022594 0.007404 13.66991 6.22008 3.11334 -0.001831 -0.022594 -0.007404 22.64542 3.23282 2.60404 0.005997 -0.004361 0.010233 16.19325 3.23282 6.71560 -0.005997 -0.004361 -0.010233 6.25821 5.05599 6.80269 -0.005997 0.004361 -0.010233 12.71037 5.05599 2.69113 0.005997 0.004361 0.010233 13.06823 0.00000 7.65374 -0.013029 0.000000 0.023617 5.90035 0.00000 1.84008 0.013029 0.000000 -0.023617 12.15496 0.00000 8.97158 0.012865 -0.000000 -0.016996 6.81362 0.00000 0.52223 -0.012865 0.000000 0.016996 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5177278124 eV energy without entropy= -676.5177278124 energy(sigma->0) = -676.51772781 d Force = 0.2185897E-02[ 0.131E-02, 0.306E-02] d Energy = 0.2267101E-02-0.812E-04 d Force = 0.2054483E+01[ 0.206E+01, 0.205E+01] d Ewald = 0.2668738E+01-0.614E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002267 1 .order -0.002283 -0.003177 -0.001390 (g-gl).g = 0.959E-02 g.g = 0.980E-02 gl.gl = 0.126E-01 g(Force) = 0.936E-02 g(Stress)= 0.438E-03 ortho = 0.454E-04 gamma = 0.76032 trial = 0.32314 opt step = 0.57454 (harmonic = 0.57454) maximal distance =0.00780827 next E = -676.518285 (d E = -0.00282) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.6384080E-04 (-0.3198064E-01) number of electron 560.0000034 magnetization augmentation part 35.1324276 magnetization free energy = -0.676517663241E+03 energy without entropy= -0.676517663241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.6470537E-03 (-0.7838505E-03) number of electron 560.0000034 magnetization augmentation part 35.1336521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 0.9812 free energy = -0.676518310295E+03 energy without entropy= -0.676518310295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5273748E-04 (-0.1566466E-04) number of electron 560.0000034 magnetization augmentation part 35.1334241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 1.0716 1.8921 free energy = -0.676518257558E+03 energy without entropy= -0.676518257558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1313957E-04 (-0.9016735E-05) number of electron 560.0000034 magnetization augmentation part 35.1332633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.3384 1.0155 1.0155 free energy = -0.676518244418E+03 energy without entropy= -0.676518244418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) :-0.2795641E-06 (-0.1834271E-05) number of electron 560.0000034 magnetization augmentation part 35.1332633 magnetization free energy = -0.676518244698E+03 energy without entropy= -0.676518244698E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7537 2 -35.7537 3 -35.4057 4 -35.4057 5 -35.3801 6 -35.3801 7 -35.3801 8 -35.3801 9 -39.6590 10 -40.1335 11 -39.4081 12 -39.4081 13 -39.3142 14 -39.3142 15 -39.3142 16 -39.3142 17 -95.2080 18 -95.2080 19 -95.2080 20 -95.2080 21 -95.0672 22 -95.0673 23 -95.0672 24 -95.0673 25 -94.0532 26 -94.0532 27 -93.7029 28 -93.7029 29 -93.4994 30 -93.4994 31 -93.4994 32 -93.4994 33 -74.6062 34 -74.6062 35 -74.6062 36 -74.6062 37 -74.6476 38 -74.6476 39 -74.6476 40 -74.6476 41 -74.7192 42 -74.7192 43 -74.7192 44 -74.7192 45 -74.8326 46 -74.8326 47 -74.8326 48 -74.8326 49 -74.7707 50 -74.7707 51 -74.7707 52 -74.7707 53 -74.6963 54 -74.6963 55 -74.6963 56 -74.6963 57 -74.7483 58 -74.7483 59 -74.7483 60 -74.7483 61 -74.3598 62 -74.3598 63 -74.3598 64 -74.3598 65 -76.0804 66 -76.0804 67 -75.6066 68 -75.6066 69 -75.4546 70 -75.4546 71 -75.4546 72 -75.4546 73 -75.1451 74 -75.1451 75 -75.1451 76 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0.181E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34172 0.00000 3.92664 0.013690 -0.000000 0.008602 5.62834 0.00000 5.56580 -0.013690 -0.000000 -0.008602 2.94405 0.00000 8.97879 0.014341 -0.000000 -0.012329 16.02602 0.00000 0.51365 -0.014341 -0.000000 0.012329 22.93724 5.05171 7.99816 -0.003882 0.007487 0.004683 15.90492 5.05171 1.31925 0.003882 0.007487 -0.004683 5.96888 3.23651 1.40676 0.003882 -0.007487 -0.004683 13.00119 3.23651 8.08567 -0.003882 -0.007487 0.004683 9.48503 0.00000 4.74622 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51701 4.14411 4.78997 -0.000000 -0.000000 0.000000 14.45306 4.14411 4.70246 -0.000000 -0.000000 0.000000 19.64862 4.10445 2.22914 -0.002842 -0.013779 0.026955 19.19354 4.10445 7.08827 0.002842 -0.013779 -0.026955 9.25750 4.18377 7.17578 0.002842 0.013779 -0.026955 9.71257 4.18377 2.31665 -0.002842 0.013779 0.026955 21.32467 5.47250 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-0.000000 -0.014773 6.81420 0.00000 0.52198 -0.013489 -0.000000 0.014773 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5182446976 eV energy without entropy= -676.5182446976 energy(sigma->0) = -676.51824470 d Force = 0.4846304E-03[-0.519E-04, 0.102E-02] d Energy = 0.5168851E-03-0.323E-04 d Force = 0.1599380E+01[ 0.160E+01, 0.160E+01] d Ewald = 0.2077003E+01-0.478E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1551638E-02 (-0.5221603E-01) number of electron 560.0000035 magnetization augmentation part 35.1317066 magnetization free energy = -0.676519796056E+03 energy without entropy= -0.676519796056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9629121E-03 (-0.1162851E-02) number of electron 560.0000035 magnetization augmentation part 35.1367724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.676520758968E+03 energy without entropy= -0.676520758968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.7334664E-04 (-0.2267434E-04) number of electron 560.0000035 magnetization augmentation part 35.1387774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 1.0327 1.9047 free energy = -0.676520685621E+03 energy without entropy= -0.676520685621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1248061E-04 (-0.1312107E-04) number of electron 560.0000035 magnetization augmentation part 35.1384803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 2.2500 1.0076 1.0076 free energy = -0.676520673140E+03 energy without entropy= -0.676520673140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1998262E-05 (-0.2219080E-05) number of electron 560.0000035 magnetization augmentation part 35.1384803 magnetization free energy = -0.676520675139E+03 energy without entropy= -0.676520675139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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----------------------------------------------------------------------------------- 13.34264 0.00000 3.92516 0.011882 -0.000000 0.010241 5.62885 0.00000 5.56527 -0.011882 -0.000000 -0.010241 2.94389 0.00000 8.97573 0.013532 -0.000000 -0.010539 16.02760 0.00000 0.51470 -0.013532 -0.000000 0.010539 22.93866 5.05082 7.99626 -0.004225 0.008026 0.003123 15.90681 5.05082 1.31840 0.004225 0.008026 -0.003123 5.96982 3.23621 1.40628 0.004225 -0.008026 -0.003123 13.00167 3.23621 8.08415 -0.004225 -0.008026 0.003123 9.48574 0.00000 4.74522 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51725 4.14352 4.78916 -0.000000 -0.000000 -0.000000 14.45424 4.14352 4.70127 -0.000000 -0.000000 -0.000000 19.65007 4.10256 2.22741 0.001319 0.001084 0.033913 19.19540 4.10256 7.08724 -0.001319 0.001084 -0.033913 9.25841 4.18447 7.17513 -0.001319 -0.001084 -0.033913 9.71308 4.18447 2.31530 0.001319 -0.001084 0.033913 21.32661 5.47149 4.82619 0.025295 -0.004643 -0.001774 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5.98183 0.017983 -0.011663 -0.005769 18.37764 1.81196 3.33283 -0.017983 -0.011663 0.005769 8.44066 6.47507 3.42071 -0.017983 0.011663 0.005769 10.53083 6.47507 6.06972 0.017983 0.011663 -0.005769 19.25111 1.59043 6.93360 -0.020828 -0.016116 -0.021023 19.59435 1.59043 2.38106 0.020828 -0.016116 0.021023 9.65736 6.69660 2.46895 0.020828 0.016116 0.021023 9.31413 6.69660 7.02149 -0.020828 0.016116 -0.021023 3.73529 2.06867 3.19824 0.003583 0.006202 -0.006884 15.23620 2.06867 6.29219 -0.003583 0.006202 0.006884 25.17319 6.21836 6.20430 -0.003583 -0.006202 0.006884 13.67228 6.21836 3.11036 0.003583 -0.006202 -0.006884 22.65023 3.23264 2.60279 -0.017469 0.003890 -0.002807 16.19523 3.23264 6.71187 0.017469 0.003890 0.002807 6.25825 5.05439 6.79976 0.017469 -0.003890 0.002807 12.71324 5.05439 2.69068 -0.017469 -0.003890 -0.002807 13.07066 0.00000 7.65279 0.036110 -0.000000 0.002918 5.90083 0.00000 1.83764 -0.036110 -0.000000 -0.002918 12.15693 0.00000 8.96852 0.012993 -0.000000 0.009731 6.81455 0.00000 0.52192 -0.012993 -0.000000 -0.009731 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5206751387 eV energy without entropy= -676.5206751387 energy(sigma->0) = -676.52067514 d Force = 0.2349170E-02[ 0.189E-02, 0.281E-02] d Energy = 0.2430441E-02-0.813E-04 d Force =-0.2211548E+01[-0.221E+01,-0.222E+01] d Ewald =-0.6072171E+00-0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002430 1 .order -0.002440 -0.002928 -0.001951 (g-gl).g = 0.105E-01 g.g = 0.104E-01 gl.gl = 0.980E-02 g(Force) = 0.101E-01 g(Stress)= 0.265E-03 ortho =-0.609E-04 gamma = 1.07653 trial = 0.28317 opt step = 0.84877 (harmonic = 0.84877) maximal distance =0.01221094 next E = -676.522633 (d E = -0.00439) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1580299E-02 (-0.2082253E+00) number of electron 560.0000034 magnetization augmentation part 35.1346937 magnetization free energy = -0.676519092842E+03 energy without entropy= -0.676519092842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3827382E-02 (-0.4628015E-02) number of electron 560.0000034 magnetization augmentation part 35.1447738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 0.9841 free energy = -0.676522920224E+03 energy without entropy= -0.676522920224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2909230E-03 (-0.8928274E-04) number of electron 560.0000034 magnetization augmentation part 35.1486386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0311 1.9163 free energy = -0.676522629301E+03 energy without entropy= -0.676522629301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.4891413E-04 (-0.5268268E-04) number of electron 560.0000034 magnetization augmentation part 35.1480138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 2.2483 1.0093 1.0093 free energy = -0.676522580387E+03 energy without entropy= -0.676522580387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5541806E-05 (-0.8888289E-05) number of electron 560.0000034 magnetization augmentation part 35.1480138 magnetization free energy = -0.676522585929E+03 energy without entropy= -0.676522585929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7522 2 -35.7522 3 -35.4083 4 -35.4083 5 -35.3789 6 -35.3789 7 -35.3789 8 -35.3789 9 -39.6416 10 -40.1326 11 -39.4066 12 -39.4066 13 -39.3095 14 -39.3095 15 -39.3095 16 -39.3095 17 -95.1948 18 -95.1948 19 -95.1948 20 -95.1948 21 -95.0639 22 -95.0639 23 -95.0639 24 -95.0639 25 -94.0416 26 -94.0416 27 -93.7106 28 -93.7106 29 -93.4988 30 -93.4988 31 -93.4988 32 -93.4988 33 -74.6046 34 -74.6046 35 -74.6046 36 -74.6046 37 -74.6384 38 -74.6384 39 -74.6384 40 -74.6384 41 -74.6978 42 -74.6978 43 -74.6978 44 -74.6978 45 -74.8226 46 -74.8226 47 -74.8226 48 -74.8226 49 -74.7608 50 -74.7608 51 -74.7608 52 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-0.008907 16.19723 3.23229 6.70761 0.029984 0.009581 0.008907 6.25836 5.05236 6.79625 0.029984 -0.009581 0.008907 12.71596 5.05236 2.69019 -0.029984 -0.009581 -0.008907 13.07321 0.00000 7.65168 0.087782 0.000000 -0.020671 5.90111 0.00000 1.83476 -0.087782 0.000000 0.020671 12.15907 0.00000 8.96463 0.011887 0.000000 0.058942 6.81525 0.00000 0.52181 -0.011887 0.000000 -0.058942 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5225859287 eV energy without entropy= -676.5225859287 energy(sigma->0) = -676.52258593 d Force = 0.1945836E-02[ 0.118E-03, 0.377E-02] d Energy = 0.1910790E-02 0.350E-04 d Force =-0.4393094E+01[-0.438E+01,-0.441E+01] d Ewald =-0.1187569E+01-0.321E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1473556E-02 (-0.5341007E-01) number of electron 560.0000033 magnetization augmentation part 35.1428775 magnetization free energy = -0.676524053943E+03 energy without entropy= -0.676524053943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9539844E-03 (-0.1160952E-02) number of electron 560.0000033 magnetization augmentation part 35.1425814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.676525007927E+03 energy without entropy= -0.676525007927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.7322663E-04 (-0.2590393E-04) number of electron 560.0000033 magnetization augmentation part 35.1433623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 0.9982 2.0716 free energy = -0.676524934701E+03 energy without entropy= -0.676524934701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1543381E-04 (-0.1454035E-04) number of electron 560.0000033 magnetization augmentation part 35.1434872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.3212 0.9417 0.9417 free energy = -0.676524919267E+03 energy without entropy= -0.676524919267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.5115289E-06 (-0.2404465E-05) number of electron 560.0000033 magnetization augmentation part 35.1434872 magnetization free energy = -0.676524918755E+03 energy without entropy= -0.676524918755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7543 2 -35.7543 3 -35.4117 4 -35.4117 5 -35.3802 6 -35.3802 7 -35.3802 8 -35.3802 9 -39.6388 10 -40.1346 11 -39.4065 12 -39.4065 13 -39.3059 14 -39.3059 15 -39.3059 16 -39.3059 17 -95.1930 18 -95.1930 19 -95.1930 20 -95.1930 21 -95.0612 22 -95.0612 23 -95.0612 24 -95.0612 25 -94.0448 26 -94.0448 27 -93.7166 28 -93.7166 29 -93.5009 30 -93.5009 31 -93.5009 32 -93.5009 33 -74.6033 34 -74.6033 35 -74.6033 36 -74.6033 37 -74.6305 38 -74.6305 39 -74.6305 40 -74.6305 41 -74.6965 42 -74.6965 43 -74.6965 44 -74.6965 45 -74.8222 46 -74.8222 47 -74.8222 48 -74.8222 49 -74.7559 50 -74.7559 51 -74.7559 52 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16.19996 3.23234 6.70599 0.018287 0.009144 0.000725 6.25930 5.05141 6.79499 0.018287 -0.009144 0.000725 12.71809 5.05141 2.69004 -0.018287 -0.009144 -0.000725 13.07660 0.00000 7.65137 0.046646 0.000000 -0.012457 5.90079 0.00000 1.83366 -0.046646 0.000000 0.012457 12.16134 0.00000 8.96387 0.006351 0.000000 0.046100 6.81605 0.00000 0.52116 -0.006351 0.000000 -0.046100 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5249187555 eV energy without entropy= -676.5249187555 energy(sigma->0) = -676.52491876 d Force = 0.2286889E-02[ 0.166E-02, 0.291E-02] d Energy = 0.2332827E-02-0.459E-04 d Force =-0.2119412E-01[-0.162E-01,-0.262E-01] d Ewald = 0.4889243E+00-0.510E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002333 1 .order -0.002351 -0.002991 -0.001710 (g-gl).g = 0.131E-01 g.g = 0.132E-01 gl.gl = 0.104E-01 g(Force) = 0.126E-01 g(Stress)= 0.607E-03 ortho = 0.171E-05 gamma = 1.26150 trial = 0.22685 opt step = 0.52988 (harmonic = 0.52988) maximal distance =0.01024984 next E = -676.526079 (d E = -0.00349) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3751053E-03 (-0.9527527E-01) number of electron 560.0000030 magnetization augmentation part 35.1379967 magnetization free energy = -0.676524544162E+03 energy without entropy= -0.676524544162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1693077E-02 (-0.2061779E-02) number of electron 560.0000030 magnetization augmentation part 35.1378303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.676526237239E+03 energy without entropy= -0.676526237239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1334983E-03 (-0.4604550E-04) number of electron 560.0000030 magnetization augmentation part 35.1389285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 0.9989 2.0617 free energy = -0.676526103740E+03 energy without entropy= -0.676526103740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.3032884E-04 (-0.2611092E-04) number of electron 560.0000030 magnetization augmentation part 35.1391222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 2.3155 0.9358 0.9358 free energy = -0.676526073412E+03 energy without entropy= -0.676526073412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.9216456E-06 (-0.4335863E-05) number of electron 560.0000030 magnetization augmentation part 35.1391222 magnetization free energy = -0.676526072490E+03 energy without entropy= -0.676526072490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7580 2 -35.7580 3 -35.4163 4 -35.4163 5 -35.3825 6 -35.3825 7 -35.3825 8 -35.3825 9 -39.6361 10 -40.1363 11 -39.4062 12 -39.4062 13 -39.3008 14 -39.3008 15 -39.3008 16 -39.3008 17 -95.1910 18 -95.1910 19 -95.1910 20 -95.1910 21 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-0.0302781 in kB 0.2778793 -0.1902057 0.7196743 0.0000000 0.0000000 -0.0305085 external PRESSURE = 0.2691160 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.08 direct lattice vectors reciprocal lattice vectors 19.886107575 0.000000000 -0.178927138 0.050328759 -0.060367897 0.004712021 9.943053788 8.282547930 -0.089463569 0.000000000 0.120735794 0.000000000 -0.904609563 0.000000000 9.662069632 0.000932014 0.000000000 0.103584754 length of vectors 19.886912516 12.941132971 9.704324193 0.078736714 0.120735794 0.103588947 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.189E-05 0.628E+02 0.143E+03 0.342E-11 -.630E+02 0.110E+01 0.000E+00 0.174E+00 0.958E-02 -.469E-06 -.129E-02 0.144E+03 -.189E-05 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OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5260724900 eV energy without entropy= -676.5260724900 energy(sigma->0) = -676.52607249 d Force = 0.1118103E-02[ 0.169E-04, 0.222E-02] d Energy = 0.1153734E-02-0.356E-04 d Force =-0.1299438E-01[-0.420E-02,-0.218E-01] d Ewald = 0.6688445E+00-0.682E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1397301E-02 (-0.3998399E-01) number of electron 560.0000028 magnetization augmentation part 35.1379426 magnetization free energy = -0.676527470712E+03 energy without entropy= -0.676527470712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.7758838E-03 (-0.9581780E-03) number of electron 560.0000028 magnetization augmentation part 35.1354750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0429 1.0429 free energy = -0.676528246596E+03 energy without entropy= -0.676528246596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.6589966E-04 (-0.2073481E-04) number of electron 560.0000028 magnetization augmentation part 35.1349068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 1.0822 1.7834 free energy = -0.676528180696E+03 energy without entropy= -0.676528180696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1274785E-04 (-0.1060352E-04) number of electron 560.0000028 magnetization augmentation part 35.1351558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.2887 1.0513 1.0513 free energy = -0.676528167949E+03 energy without entropy= -0.676528167949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4309 total energy-change (2. order) : 0.6544724E-06 (-0.1603145E-05) number of electron 560.0000028 magnetization augmentation part 35.1351558 magnetization free energy = -0.676528167294E+03 energy without entropy= -0.676528167294E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7594 2 -35.7594 3 -35.4179 4 -35.4179 5 -35.3811 6 -35.3811 7 -35.3811 8 -35.3811 9 -39.6344 10 -40.1439 11 -39.4059 12 -39.4059 13 -39.3029 14 -39.3029 15 -39.3029 16 -39.3029 17 -95.1930 18 -95.1930 19 -95.1930 20 -95.1930 21 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0.0148409 in kB -0.2363840 -0.3087614 0.6259836 0.0000000 0.0000000 0.0149526 external PRESSURE = 0.0269461 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.20 direct lattice vectors reciprocal lattice vectors 19.889644670 0.000000000 -0.179581314 0.050319978 -0.060374529 0.004713611 9.944822335 8.281638091 -0.089790657 0.000000000 0.120749058 0.000000000 -0.905086945 0.000000000 9.662221265 0.000935243 0.000000000 0.103583477 length of vectors 19.890455363 12.941911880 9.704519677 0.078736282 0.120749058 0.103587699 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.217E-05 0.628E+02 0.143E+03 -.333E-11 -.630E+02 0.110E+01 -.678E-20 0.171E+00 0.144E-02 -.410E-06 0.396E-03 0.144E+03 -.217E-05 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0.021569 9.66505 6.70100 2.47847 0.030931 -0.019414 0.021569 9.31951 6.70100 7.00417 -0.030931 -0.019414 -0.021569 3.73815 2.06784 3.19205 0.012611 0.012682 0.000230 15.24640 2.06784 6.29059 -0.012611 0.012682 -0.000230 25.19123 6.21380 6.20080 -0.012611 -0.012682 -0.000230 13.68298 6.21380 3.10226 0.012611 -0.012682 0.000230 22.66784 3.23249 2.60024 -0.001787 0.007427 0.007755 16.20636 3.23249 6.70282 0.001787 0.007427 -0.007755 6.26154 5.04915 6.79261 0.001787 -0.007427 -0.007755 12.72302 5.04915 2.69003 -0.001787 -0.007427 0.007755 13.08418 0.00000 7.65122 -0.022338 -0.000000 0.001388 5.90038 0.00000 1.83142 0.022338 -0.000000 -0.001388 12.16656 0.00000 8.96326 -0.002267 -0.000000 -0.005339 6.81800 0.00000 0.51938 0.002267 -0.000000 0.005339 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5281672941 eV energy without entropy= -676.5281672941 energy(sigma->0) = -676.52816729 d Force = 0.2050817E-02[ 0.161E-02, 0.249E-02] d Energy = 0.2094804E-02-0.440E-04 d Force = 0.2023389E+01[ 0.203E+01, 0.202E+01] d Ewald = 0.1878593E+01 0.145E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002095 1 .order -0.002090 -0.002573 -0.001608 (g-gl).g = 0.857E-02 g.g = 0.887E-02 gl.gl = 0.132E-01 g(Force) = 0.864E-02 g(Stress)= 0.231E-03 ortho = 0.131E-03 gamma = 0.65011 trial = 0.28746 opt step = 0.76593 (harmonic = 0.76593) maximal distance =0.01071918 next E = -676.529501 (d E = -0.00343) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5401698E-03 (-0.1106867E+00) number of electron 560.0000026 magnetization augmentation part 35.1336487 magnetization free energy = -0.676527627779E+03 energy without entropy= -0.676527627779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.2116764E-02 (-0.2623511E-02) number of electron 560.0000026 magnetization augmentation part 35.1297915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0382 1.0382 free energy = -0.676529744542E+03 energy without entropy= -0.676529744542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1902721E-03 (-0.5744993E-04) number of electron 560.0000026 magnetization augmentation part 35.1288855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 1.0876 1.7712 free energy = -0.676529554270E+03 energy without entropy= -0.676529554270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.4159610E-04 (-0.2907417E-04) number of electron 560.0000026 magnetization augmentation part 35.1293305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.2949 1.0452 1.0452 free energy = -0.676529512674E+03 energy without entropy= -0.676529512674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1116437E-05 (-0.5059120E-05) number of electron 560.0000026 magnetization augmentation part 35.1293305 magnetization free energy = -0.676529511558E+03 energy without entropy= -0.676529511558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7603 2 -35.7603 3 -35.4193 4 -35.4193 5 -35.3777 6 -35.3777 7 -35.3777 8 -35.3777 9 -39.6330 10 -40.1571 11 -39.4046 12 -39.4045 13 -39.3081 14 -39.3080 15 -39.3081 16 -39.3080 17 -95.1976 18 -95.1976 19 -95.1976 20 -95.1976 21 -95.0594 22 -95.0594 23 -95.0594 24 -95.0594 25 -94.0499 26 -94.0499 27 -93.7295 28 -93.7295 29 -93.5038 30 -93.5038 31 -93.5038 32 -93.5038 33 -74.6161 34 -74.6161 35 -74.6161 36 -74.6161 37 -74.6475 38 -74.6475 39 -74.6475 40 -74.6475 41 -74.6991 42 -74.6991 43 -74.6991 44 -74.6991 45 -74.8195 46 -74.8195 47 -74.8195 48 -74.8195 49 -74.7666 50 -74.7666 51 -74.7666 52 -74.7666 53 -74.6885 54 -74.6885 55 -74.6885 56 -74.6885 57 -74.7412 58 -74.7412 59 -74.7412 60 -74.7412 61 -74.3471 62 -74.3471 63 -74.3471 64 -74.3471 65 -76.1078 66 -76.1078 67 -75.5366 68 -75.5366 69 -75.4528 70 -75.4527 71 -75.4528 72 -75.4527 73 -75.1205 74 -75.1205 75 -75.1205 76 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0.280E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35537 0.00000 3.91863 -0.000738 0.000000 0.017971 5.63428 0.00000 5.56317 0.000738 0.000000 -0.017971 2.94506 0.00000 8.95932 0.005726 0.000000 0.000407 16.04459 0.00000 0.52248 -0.005726 0.000000 -0.000407 22.95820 5.04632 7.98752 -0.000825 0.006899 -0.003165 15.92698 5.04632 1.31361 0.000825 0.006899 0.003165 5.97921 3.23380 1.40394 0.000825 -0.006899 0.003165 13.01044 3.23380 8.07786 -0.000825 -0.006899 -0.003165 9.49483 0.00000 4.74090 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.52094 4.14006 4.78607 0.000000 0.000000 -0.000000 14.46871 4.14006 4.69573 0.000000 0.000000 -0.000000 19.66990 4.09405 2.22136 0.014804 0.048918 0.032911 19.21528 4.09405 7.07977 -0.014804 0.048918 -0.032911 9.26751 4.18607 7.17011 -0.014804 -0.048918 -0.032911 9.72214 4.18607 2.31170 0.014804 -0.048918 0.032911 21.34820 5.46357 4.81593 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0.51785 0.003993 0.000000 0.061807 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5295115577 eV energy without entropy= -676.5295115577 energy(sigma->0) = -676.52951156 d Force = 0.1459788E-02[ 0.242E-03, 0.268E-02] d Energy = 0.1344264E-02 0.116E-03 d Force = 0.3389107E+01[ 0.340E+01, 0.338E+01] d Ewald = 0.3146947E+01 0.242E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.1130309E-02 (-0.1639705E-01) number of electron 560.0000025 magnetization augmentation part 35.1300690 magnetization free energy = -0.676530642983E+03 energy without entropy= -0.676530642983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.3158150E-03 (-0.3650762E-03) number of electron 560.0000025 magnetization augmentation part 35.1297502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.676530958798E+03 energy without entropy= -0.676530958798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1701871E-04 (-0.5817732E-05) number of electron 560.0000025 magnetization augmentation part 35.1297199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 0.9961 2.0775 free energy = -0.676530941779E+03 energy without entropy= -0.676530941779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.2961729E-05 (-0.4603706E-05) number of electron 560.0000025 magnetization augmentation part 35.1297199 magnetization free energy = -0.676530938817E+03 energy without entropy= -0.676530938817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7615 2 -35.7615 3 -35.4198 4 -35.4198 5 -35.3772 6 -35.3772 7 -35.3772 8 -35.3772 9 -39.6340 10 -40.1562 11 -39.4058 12 -39.4058 13 -39.3085 14 -39.3085 15 -39.3085 16 -39.3085 17 -95.1992 18 -95.1992 19 -95.1992 20 -95.1992 21 -95.0591 22 -95.0591 23 -95.0591 24 -95.0591 25 -94.0487 26 -94.0487 27 -93.7304 28 -93.7304 29 -93.5035 30 -93.5035 31 -93.5035 32 -93.5035 33 -74.6142 34 -74.6142 35 -74.6142 36 -74.6142 37 -74.6479 38 -74.6479 39 -74.6479 40 -74.6479 41 -74.7003 42 -74.7003 43 -74.7003 44 -74.7003 45 -74.8212 46 -74.8212 47 -74.8212 48 -74.8212 49 -74.7649 50 -74.7649 51 -74.7649 52 -74.7649 53 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-.701E-06 0.808E+02 0.805E+01 0.546E-12 -.889E+02 -.555E-01 0.000E+00 0.809E+01 -.844E-04 0.511E-07 -.214E-03 ----------------------------------------------------------------------------------------------- 0.621E-11 -.688E-10 -.459E-09 0.313E-12 -.415E-12 -.512E-12 -.888E-15 -.888E-14 0.107E-13 -.151E-10 -.179E-10 0.155E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35625 0.00000 3.91855 -0.000945 -0.000000 0.018156 5.63463 0.00000 5.56313 0.000945 -0.000000 -0.018156 2.94522 0.00000 8.95853 0.004882 -0.000000 0.000572 16.04566 0.00000 0.52316 -0.004882 -0.000000 -0.000572 22.95946 5.04598 7.98730 -0.000737 0.006763 -0.003253 15.92841 5.04598 1.31338 0.000737 0.006763 0.003253 5.97992 3.23348 1.40388 0.000737 -0.006763 0.003253 13.01096 3.23348 8.07780 -0.000737 -0.006763 -0.003253 9.49544 0.00000 4.74084 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.52119 4.13973 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0.004375 0.001739 16.21205 3.23266 6.70065 0.001682 0.004375 -0.001739 6.26355 5.04679 6.79115 0.001682 -0.004375 -0.001739 12.72732 5.04679 2.69054 -0.001682 -0.004375 0.001739 13.09048 0.00000 7.65197 -0.041654 -0.000000 0.006343 5.90040 0.00000 1.82972 0.041654 -0.000000 -0.006343 12.17112 0.00000 8.96412 -0.002135 -0.000000 -0.058626 6.81976 0.00000 0.51757 0.002135 -0.000000 0.058626 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5309388173 eV energy without entropy= -676.5309388173 energy(sigma->0) = -676.53093882 d Force = 0.1430575E-02[ 0.132E-02, 0.154E-02] d Energy = 0.1427260E-02 0.332E-05 d Force = 0.6793265E+00[ 0.681E+00, 0.678E+00] d Ewald = 0.7722756E+00-0.929E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001427 1 .order -0.001403 -0.001510 -0.001296 (g-gl).g = 0.188E-01 g.g = 0.187E-01 gl.gl = 0.887E-02 g(Force) = 0.181E-01 g(Stress)= 0.619E-03 ortho = 0.271E-04 gamma = 2.12085 trial = 0.08048 opt step = 0.32193 (harmonic = 0.56782) maximal distance =0.01005984 next E = -676.534839 (d E = -0.00533) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.7753149E-03 (-0.1476887E+00) number of electron 560.0000023 magnetization augmentation part 35.1309358 magnetization free energy = -0.676531717094E+03 energy without entropy= -0.676531717094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.2798534E-02 (-0.3263309E-02) number of electron 560.0000023 magnetization augmentation part 35.1298089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.676534515628E+03 energy without entropy= -0.676534515628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1652041E-03 (-0.5299541E-04) number of electron 560.0000023 magnetization augmentation part 35.1294854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5231 0.9947 2.0515 free energy = -0.676534350424E+03 energy without entropy= -0.676534350424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.2884357E-04 (-0.4352097E-04) number of electron 560.0000023 magnetization augmentation part 35.1298566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 2.3006 0.9597 0.9597 free energy = -0.676534321580E+03 energy without entropy= -0.676534321580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3636233E-06 (-0.7435618E-05) number of electron 560.0000023 magnetization augmentation part 35.1298566 magnetization free energy = -0.676534321944E+03 energy without entropy= -0.676534321944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7653 2 -35.7653 3 -35.4211 4 -35.4211 5 -35.3772 6 -35.3772 7 -35.3772 8 -35.3772 9 -39.6372 10 -40.1503 11 -39.4110 12 -39.4110 13 -39.3087 14 -39.3087 15 -39.3087 16 -39.3087 17 -95.2037 18 -95.2037 19 -95.2037 20 -95.2037 21 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0.0436543 in kB -0.6967141 -0.6830504 0.0404203 0.0000000 0.0000000 0.0439748 external PRESSURE = -0.4464481 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.50 direct lattice vectors reciprocal lattice vectors 19.901348731 0.000000000 -0.182002750 0.050291009 -0.060405054 0.004719194 9.950674365 8.277453027 -0.091001375 0.000000000 0.120810109 0.000000000 -0.906785705 0.000000000 9.663338887 0.000947199 0.000000000 0.103572783 length of vectors 19.902180943 12.943740966 9.705790990 0.078741520 0.120810109 0.103577115 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.292E-05 0.628E+02 0.142E+03 0.910E-11 -.630E+02 0.110E+01 0.000E+00 0.162E+00 -.235E-02 -.339E-06 0.207E-02 0.143E+03 -.292E-05 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6.70282 2.48660 0.019995 -0.013306 0.016162 9.32102 6.70282 6.99474 -0.019995 -0.013306 -0.016162 3.74137 2.06690 3.18916 0.005413 0.031650 -0.002556 15.25320 2.06690 6.29218 -0.005413 0.031650 0.002556 25.20387 6.21055 6.20118 -0.005413 -0.031650 0.002556 13.69204 6.21055 3.09816 0.005413 -0.031650 -0.002556 22.68050 3.23274 2.60013 -0.008346 0.001067 -0.005852 16.21541 3.23274 6.69921 0.008346 0.001067 0.005852 6.26474 5.04472 6.79021 0.008346 -0.001067 0.005852 12.72982 5.04472 2.69113 -0.008346 -0.001067 -0.005852 13.09416 0.00000 7.65293 -0.024985 0.000000 0.004704 5.90040 0.00000 1.82841 0.024985 0.000000 -0.004704 12.17386 0.00000 8.96461 0.003646 -0.000000 -0.047450 6.82071 0.00000 0.51673 -0.003646 0.000000 0.047450 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5343219438 eV energy without entropy= -676.5343219438 energy(sigma->0) = -676.53432194 d Force = 0.3333923E-02[ 0.271E-02, 0.396E-02] d Energy = 0.3383127E-02-0.492E-04 d Force = 0.2057873E+01[ 0.207E+01, 0.204E+01] d Ewald = 0.2338191E+01-0.280E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7650332E-02 (-0.5896065E+00) number of electron 560.0000018 magnetization augmentation part 35.1317600 magnetization free energy = -0.676526671248E+03 energy without entropy= -0.676526671248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1120706E-01 (-0.1300986E-01) number of electron 560.0000018 magnetization augmentation part 35.1297433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.676537878310E+03 energy without entropy= -0.676537878310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.6592520E-03 (-0.2085868E-03) number of electron 560.0000018 magnetization augmentation part 35.1287701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5293 0.9949 2.0637 free energy = -0.676537219058E+03 energy without entropy= -0.676537219058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.1153743E-03 (-0.1727513E-03) number of electron 560.0000018 magnetization augmentation part 35.1293443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 2.3023 0.9619 0.9619 free energy = -0.676537103684E+03 energy without entropy= -0.676537103684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2356799E-05 (-0.2974511E-04) number of electron 560.0000018 magnetization augmentation part 35.1293402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.4294 1.0995 1.0995 0.7922 free energy = -0.676537106041E+03 energy without entropy= -0.676537106041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) : 0.1625587E-05 (-0.6497032E-05) number of electron 560.0000018 magnetization augmentation part 35.1293402 magnetization free energy = -0.676537104415E+03 energy without entropy= -0.676537104415E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7740 2 -35.7740 3 -35.4235 4 -35.4235 5 -35.3776 6 -35.3776 7 -35.3776 8 -35.3776 9 -39.6446 10 -40.1367 11 -39.4221 12 -39.4221 13 -39.3086 14 -39.3086 15 -39.3086 16 -39.3086 17 -95.2135 18 -95.2135 19 -95.2135 20 -95.2135 21 -95.0504 22 -95.0504 23 -95.0504 24 -95.0504 25 -94.0396 26 -94.0396 27 -93.7347 28 -93.7347 29 -93.5050 30 -93.5050 31 -93.5050 32 -93.5050 33 -74.5963 34 -74.5963 35 -74.5963 36 -74.5963 37 -74.6694 38 -74.6694 39 -74.6694 40 -74.6694 41 -74.7094 42 -74.7094 43 -74.7094 44 -74.7094 45 -74.8316 46 -74.8316 47 -74.8316 48 -74.8316 49 -74.7499 50 -74.7499 51 -74.7499 52 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22.68986 3.23288 2.60031 -0.021236 -0.005764 -0.020648 16.22214 3.23288 6.69632 0.021236 -0.005764 0.020648 6.26711 5.04056 6.78832 0.021236 0.005764 0.020648 12.73482 5.04056 2.69231 -0.021236 0.005764 -0.020648 13.10153 0.00000 7.65485 0.007922 -0.000000 0.001570 5.90040 0.00000 1.82579 -0.007922 -0.000000 -0.001570 12.17934 0.00000 8.96558 0.015010 -0.000000 -0.025872 6.82259 0.00000 0.51505 -0.015010 -0.000000 0.025872 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5371044149 eV energy without entropy= -676.5371044149 energy(sigma->0) = -676.53710441 d Force = 0.2617297E-02[-0.186E-03, 0.542E-02] d Energy = 0.2782471E-02-0.165E-03 d Force = 0.4206368E+01[ 0.427E+01, 0.414E+01] d Ewald = 0.4773096E+01-0.567E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1386169E-02 (-0.6400575E-01) number of electron 560.0000018 magnetization augmentation part 35.1262993 magnetization free energy = -0.676538492209E+03 energy without entropy= -0.676538492209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1176352E-02 (-0.1414889E-02) number of electron 560.0000018 magnetization augmentation part 35.1292418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0286 1.0286 free energy = -0.676539668562E+03 energy without entropy= -0.676539668562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.9371888E-04 (-0.2725590E-04) number of electron 560.0000018 magnetization augmentation part 35.1317471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 1.0164 2.1399 free energy = -0.676539574843E+03 energy without entropy= -0.676539574843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1592157E-04 (-0.1481296E-04) number of electron 560.0000018 magnetization augmentation part 35.1318685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 2.4005 1.0356 1.0356 free energy = -0.676539558921E+03 energy without entropy= -0.676539558921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2188885E-05 (-0.2706083E-05) number of electron 560.0000018 magnetization augmentation part 35.1318685 magnetization free energy = -0.676539561110E+03 energy without entropy= -0.676539561110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7784 2 -35.7784 3 -35.4226 4 -35.4226 5 -35.3774 6 -35.3774 7 -35.3774 8 -35.3774 9 -39.6477 10 -40.1297 11 -39.4223 12 -39.4223 13 -39.3076 14 -39.3076 15 -39.3076 16 -39.3076 17 -95.2129 18 -95.2129 19 -95.2129 20 -95.2129 21 -95.0445 22 -95.0445 23 -95.0445 24 -95.0445 25 -94.0397 26 -94.0397 27 -93.7387 28 -93.7387 29 -93.5051 30 -93.5051 31 -93.5051 32 -93.5051 33 -74.5890 34 -74.5890 35 -74.5890 36 -74.5890 37 -74.6605 38 -74.6605 39 -74.6605 40 -74.6605 41 -74.7145 42 -74.7145 43 -74.7145 44 -74.7145 45 -74.8377 46 -74.8377 47 -74.8377 48 -74.8377 49 -74.7409 50 -74.7409 51 -74.7409 52 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-0.011227 16.22433 3.23261 6.69517 0.004179 -0.010304 0.011227 6.26800 5.03887 6.78753 0.004179 0.010304 0.011227 12.73605 5.03887 2.69228 -0.004179 0.010304 -0.011227 13.10382 0.00000 7.65501 0.005543 0.000000 0.005915 5.90023 0.00000 1.82480 -0.005543 0.000000 -0.005915 12.18110 0.00000 8.96508 0.018473 0.000000 0.026575 6.82295 0.00000 0.51473 -0.018473 0.000000 -0.026575 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5395611102 eV energy without entropy= -676.5395611102 energy(sigma->0) = -676.53956111 d Force = 0.2236178E-02[ 0.160E-02, 0.287E-02] d Energy = 0.2456695E-02-0.221E-03 d Force =-0.1815424E+01[-0.181E+01,-0.182E+01] d Ewald =-0.5320118E+00-0.128E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002457 1 .order -0.002437 -0.003095 -0.001780 (g-gl).g = 0.130E-01 g.g = 0.135E-01 gl.gl = 0.187E-01 g(Force) = 0.130E-01 g(Stress)= 0.520E-03 ortho = 0.282E-03 gamma = 0.69687 trial = 0.22535 opt step = 0.53042 (harmonic = 0.53042) maximal distance =0.01241945 next E = -676.540747 (d E = -0.00364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.7179449E-03 (-0.1171622E+00) number of electron 560.0000017 magnetization augmentation part 35.1270168 magnetization free energy = -0.676538840976E+03 energy without entropy= -0.676538840976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2137685E-02 (-0.2575381E-02) number of electron 560.0000017 magnetization augmentation part 35.1309202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 1.0241 free energy = -0.676540978661E+03 energy without entropy= -0.676540978661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1763369E-03 (-0.4965954E-04) number of electron 560.0000017 magnetization augmentation part 35.1342385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5792 1.0136 2.1447 free energy = -0.676540802324E+03 energy without entropy= -0.676540802324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.2975079E-04 (-0.2773092E-04) number of electron 560.0000017 magnetization augmentation part 35.1344099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 2.3860 1.0367 1.0367 free energy = -0.676540772574E+03 energy without entropy= -0.676540772574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3705471E-05 (-0.4935900E-05) number of electron 560.0000017 magnetization augmentation part 35.1344099 magnetization free energy = -0.676540776279E+03 energy without entropy= -0.676540776279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7834 2 -35.7834 3 -35.4216 4 -35.4216 5 -35.3769 6 -35.3769 7 -35.3769 8 -35.3769 9 -39.6510 10 -40.1216 11 -39.4216 12 -39.4216 13 -39.3063 14 -39.3063 15 -39.3063 16 -39.3063 17 -95.2118 18 -95.2118 19 -95.2118 20 -95.2118 21 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-0.2566461 in kB -0.2512232 -0.6106766 0.2233679 0.0000000 0.0000000 -0.2585856 external PRESSURE = -0.2128440 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.16 direct lattice vectors reciprocal lattice vectors 19.916148389 0.000000000 -0.185676776 0.050254590 -0.060468175 0.004728008 9.958074195 8.268812443 -0.092838388 0.000000000 0.120936351 0.000000000 -0.909234653 0.000000000 9.664370084 0.000965517 0.000000000 0.103563696 length of vectors 19.917013896 12.943922120 9.707046758 0.078767240 0.120936351 0.103568196 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 0.365E-05 0.628E+02 0.141E+03 -.465E-11 -.629E+02 0.108E+01 0.000E+00 0.159E+00 -.158E-02 -.184E-06 0.339E-02 0.142E+03 -.365E-05 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-0.002675 0.004329 9.32093 6.70380 6.97927 -0.001572 -0.002675 -0.004329 3.74592 2.06598 3.18423 0.004989 -0.020759 -0.012984 15.26100 2.06598 6.29447 -0.004989 -0.020759 0.012984 25.21907 6.20283 6.20163 -0.004989 0.020759 0.012984 13.70399 6.20283 3.09139 0.004989 0.020759 -0.012984 22.69577 3.23224 2.59939 0.019225 -0.016365 0.001766 16.22729 3.23224 6.69362 -0.019225 -0.016365 -0.001766 6.26922 5.03658 6.78646 -0.019225 0.016365 -0.001766 12.73770 5.03658 2.69223 0.019225 0.016365 0.001766 13.10691 0.00000 7.65524 0.002490 0.000000 0.011694 5.90000 0.00000 1.82345 -0.002490 0.000000 -0.011694 12.18348 0.00000 8.96439 0.023118 0.000000 0.098440 6.82344 0.00000 0.51430 -0.023118 0.000000 -0.098440 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5407762790 eV energy without entropy= -676.5407762790 energy(sigma->0) = -676.54077628 d Force = 0.1005686E-02[-0.155E-03, 0.217E-02] d Energy = 0.1215169E-02-0.209E-03 d Force =-0.2443573E+01[-0.244E+01,-0.245E+01] d Ewald =-0.7044747E+00-0.174E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1151084E-02 (-0.7737430E-01) number of electron 560.0000016 magnetization augmentation part 35.1271769 magnetization free energy = -0.676541923658E+03 energy without entropy= -0.676541923658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1390142E-02 (-0.1749755E-02) number of electron 560.0000016 magnetization augmentation part 35.1327811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 1.0604 free energy = -0.676543313800E+03 energy without entropy= -0.676543313800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1463849E-03 (-0.3780116E-04) number of electron 560.0000016 magnetization augmentation part 35.1358857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 1.0662 1.9239 free energy = -0.676543167415E+03 energy without entropy= -0.676543167415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.2364615E-04 (-0.1744582E-04) number of electron 560.0000016 magnetization augmentation part 35.1351329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 2.3727 1.0651 1.0651 free energy = -0.676543143769E+03 energy without entropy= -0.676543143769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.5572438E-05 (-0.2832702E-05) number of electron 560.0000016 magnetization augmentation part 35.1351329 magnetization free energy = -0.676543149342E+03 energy without entropy= -0.676543149342E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7849 2 -35.7849 3 -35.4212 4 -35.4212 5 -35.3744 6 -35.3744 7 -35.3744 8 -35.3744 9 -39.6447 10 -40.1278 11 -39.4165 12 -39.4165 13 -39.3074 14 -39.3074 15 -39.3074 16 -39.3074 17 -95.2108 18 -95.2108 19 -95.2108 20 -95.2108 21 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-0.0819918 in kB -0.2332937 -0.2282436 0.3442807 0.0000000 0.0000000 -0.0826275 external PRESSURE = -0.0390855 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.85 direct lattice vectors reciprocal lattice vectors 19.918287519 0.000000000 -0.186958310 0.050249528 -0.060486913 0.004731199 9.959143760 8.266250874 -0.093479155 0.000000000 0.120973827 0.000000000 -0.909952915 0.000000000 9.664505805 0.000972069 0.000000000 0.103562930 length of vectors 19.919164920 12.943113470 9.707249186 0.078778588 0.120973827 0.103567492 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 0.403E-05 0.628E+02 0.141E+03 -.240E-11 -.629E+02 0.108E+01 0.678E-20 0.159E+00 0.119E-02 -.306E-06 0.225E-02 0.142E+03 -.403E-05 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-0.027058 0.026032 9.32023 6.70332 6.97601 0.013777 -0.027058 -0.026032 3.74664 2.06537 3.18291 0.003224 0.001006 -0.010159 15.26170 2.06537 6.29463 -0.003224 0.001006 0.010159 25.22084 6.20088 6.20115 -0.003224 -0.001006 0.010159 13.70578 6.20088 3.08944 0.003224 -0.001006 -0.010159 22.69796 3.23152 2.59846 0.014648 -0.012776 -0.002772 16.22867 3.23152 6.69213 -0.014648 -0.012776 0.002772 6.26952 5.03473 6.78561 -0.014648 0.012776 0.002772 12.73881 5.03473 2.69194 0.014648 0.012776 -0.002772 13.10875 0.00000 7.65540 0.002852 0.000000 0.010283 5.89959 0.00000 1.82215 -0.002852 0.000000 -0.010283 12.18504 0.00000 8.96510 0.021314 0.000000 0.044304 6.82329 0.00000 0.51244 -0.021314 0.000000 -0.044304 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5431493416 eV energy without entropy= -676.5431493416 energy(sigma->0) = -676.54314934 d Force = 0.2233209E-02[ 0.157E-02, 0.289E-02] d Energy = 0.2373063E-02-0.140E-03 d Force =-0.1181804E+01[-0.118E+01,-0.119E+01] d Ewald = 0.5762818E+00-0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002373 1 .order -0.002360 -0.003088 -0.001633 (g-gl).g = 0.110E-01 g.g = 0.107E-01 gl.gl = 0.135E-01 g(Force) = 0.105E-01 g(Stress)= 0.227E-03 ortho = 0.559E-04 gamma = 0.81136 trial = 0.28636 opt step = 0.60750 (harmonic = 0.60750) maximal distance =0.01259242 next E = -676.544052 (d E = -0.00328) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.5985346E-03 (-0.9724327E-01) number of electron 560.0000015 magnetization augmentation part 35.1274895 magnetization free energy = -0.676542545235E+03 energy without entropy= -0.676542545235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1737362E-02 (-0.2193846E-02) number of electron 560.0000015 magnetization augmentation part 35.1338061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 1.0634 free energy = -0.676544282597E+03 energy without entropy= -0.676544282597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1850465E-03 (-0.4733845E-04) number of electron 560.0000015 magnetization augmentation part 35.1372872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 1.0662 1.9327 free energy = -0.676544097550E+03 energy without entropy= -0.676544097550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.3119600E-04 (-0.2183835E-04) number of electron 560.0000015 magnetization augmentation part 35.1364440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.3762 1.0641 1.0641 free energy = -0.676544066354E+03 energy without entropy= -0.676544066354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.6474191E-05 (-0.3679055E-05) number of electron 560.0000015 magnetization augmentation part 35.1364440 magnetization free energy = -0.676544072828E+03 energy without entropy= -0.676544072828E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7858 2 -35.7858 3 -35.4212 4 -35.4212 5 -35.3715 6 -35.3715 7 -35.3715 8 -35.3715 9 -39.6365 10 -40.1367 11 -39.4101 12 -39.4101 13 -39.3089 14 -39.3089 15 -39.3089 16 -39.3089 17 -95.2090 18 -95.2090 19 -95.2090 20 -95.2090 21 -95.0303 22 -95.0303 23 -95.0303 24 -95.0303 25 -94.0406 26 -94.0406 27 -93.7484 28 -93.7484 29 -93.5040 30 -93.5040 31 -93.5040 32 -93.5040 33 -74.5790 34 -74.5790 35 -74.5790 36 -74.5790 37 -74.6579 38 -74.6579 39 -74.6579 40 -74.6579 41 -74.7156 42 -74.7156 43 -74.7156 44 -74.7156 45 -74.8434 46 -74.8434 47 -74.8434 48 -74.8434 49 -74.7405 50 -74.7405 51 -74.7405 52 -74.7405 53 -74.6658 54 -74.6658 55 -74.6658 56 -74.6658 57 -74.7577 58 -74.7577 59 -74.7577 60 -74.7577 61 -74.3240 62 -74.3240 63 -74.3240 64 -74.3240 65 -76.1238 66 -76.1238 67 -75.4823 68 -75.4823 69 -75.4392 70 -75.4392 71 -75.4392 72 -75.4392 73 -75.1332 74 -75.1332 75 -75.1332 76 -75.1332 77 -75.3898 78 -75.3898 79 -75.3898 80 -75.3898 81 -75.3265 82 -75.3265 83 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-0.019251 -0.000000 0.015750 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5440728285 eV energy without entropy= -676.5440728285 energy(sigma->0) = -676.54407283 d Force = 0.9379853E-03[ 0.111E-03, 0.177E-02] d Energy = 0.9234869E-03 0.145E-04 d Force =-0.1316279E+01[-0.131E+01,-0.132E+01] d Ewald = 0.6561836E+00-0.197E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1352736E-02 (-0.8922413E-01) number of electron 560.0000014 magnetization augmentation part 35.1301268 magnetization free energy = -0.676545419090E+03 energy without entropy= -0.676545419090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1524090E-02 (-0.1926101E-02) number of electron 560.0000014 magnetization augmentation part 35.1358168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 0.9241 free energy = -0.676546943180E+03 energy without entropy= -0.676546943180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1321001E-03 (-0.3643043E-04) number of electron 560.0000014 magnetization augmentation part 35.1365689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 1.0420 1.8910 free energy = -0.676546811080E+03 energy without entropy= -0.676546811080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.3099339E-04 (-0.2100789E-04) number of electron 560.0000014 magnetization augmentation part 35.1355579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 2.2832 0.9815 0.9815 free energy = -0.676546780086E+03 energy without entropy= -0.676546780086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.5697380E-05 (-0.4019648E-05) number of electron 560.0000014 magnetization augmentation part 35.1355579 magnetization free energy = -0.676546785784E+03 energy without entropy= -0.676546785784E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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5.95502 -0.010454 -0.012292 0.010052 18.41162 1.81286 3.33123 0.010454 -0.012292 -0.010052 8.45040 6.44805 3.42598 0.010454 0.012292 -0.010052 10.56068 6.44805 6.04977 -0.010454 0.012292 0.010052 19.28024 1.55918 6.87405 0.018544 0.032535 -0.029022 19.65329 1.55918 2.41220 -0.018544 0.032535 0.029022 9.69207 6.70172 2.50695 -0.018544 -0.032535 0.029022 9.31901 6.70172 6.96879 0.018544 -0.032535 -0.029022 3.74816 2.06441 3.18019 0.001804 0.029211 -0.005134 15.26292 2.06441 6.29555 -0.001804 0.029211 0.005134 25.22414 6.19649 6.20080 -0.001804 -0.029211 0.005134 13.70938 6.19649 3.08545 0.001804 -0.029211 -0.005134 22.70231 3.22993 2.59673 -0.001172 -0.003103 -0.013417 16.23122 3.22993 6.68952 0.001172 -0.003103 0.013417 6.27000 5.03098 6.78427 0.001172 0.003103 0.013417 12.74108 5.03098 2.69148 -0.001172 0.003103 -0.013417 13.11253 0.00000 7.65636 -0.011928 -0.000000 0.012863 5.89855 0.00000 1.81939 0.011928 -0.000000 -0.012863 12.18849 0.00000 8.96700 0.016148 -0.000000 -0.039107 6.82259 0.00000 0.50875 -0.016148 -0.000000 0.039107 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5467857838 eV energy without entropy= -676.5467857838 energy(sigma->0) = -676.54678578 d Force = 0.2768399E-02[ 0.226E-02, 0.328E-02] d Energy = 0.2712955E-02 0.554E-04 d Force = 0.3036683E+01[ 0.305E+01, 0.303E+01] d Ewald = 0.4460104E+01-0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002713 1 .order -0.002710 -0.003214 -0.002205 (g-gl).g = 0.119E-01 g.g = 0.120E-01 gl.gl = 0.107E-01 g(Force) = 0.119E-01 g(Stress)= 0.127E-03 ortho = 0.123E-04 gamma = 1.10522 trial = 0.26660 opt step = 0.84947 (harmonic = 0.84947) maximal distance =0.02097394 next E = -676.549193 (d E = -0.00512) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4052070E-02 (-0.4259303E+00) number of electron 560.0000010 magnetization augmentation part 35.1228701 magnetization free energy = -0.676542728016E+03 energy without entropy= -0.676542728016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.7241086E-02 (-0.9193142E-02) number of electron 560.0000010 magnetization augmentation part 35.1356243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 0.9175 free energy = -0.676549969103E+03 energy without entropy= -0.676549969103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.6367968E-03 (-0.1736108E-03) number of electron 560.0000010 magnetization augmentation part 35.1370501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 1.0424 1.8878 free energy = -0.676549332306E+03 energy without entropy= -0.676549332306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1610109E-03 (-0.1012574E-03) number of electron 560.0000010 magnetization augmentation part 35.1347008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 2.2845 0.9787 0.9787 free energy = -0.676549171295E+03 energy without entropy= -0.676549171295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2093162E-04 (-0.1956276E-04) number of electron 560.0000010 magnetization augmentation part 35.1344668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.4646 1.0263 1.0263 0.7898 free energy = -0.676549192227E+03 energy without entropy= -0.676549192227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4340 total energy-change (2. order) :-0.1489236E-05 (-0.1736824E-05) number of electron 560.0000010 magnetization augmentation part 35.1344668 magnetization free energy = -0.676549193716E+03 energy without entropy= -0.676549193716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10256.99558 0.06382 0.00361 19.80937 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.7136970 0.2309783 -0.2776690 0.0000000 0.0000000 0.2655188 in kB 0.7197465 0.2329362 -0.2800226 0.0000000 0.0000000 0.2677694 external PRESSURE = 0.2242200 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.71 direct lattice vectors reciprocal lattice vectors 19.926297244 0.000000000 -0.191905753 0.050230614 -0.060565721 0.004742709 9.963148622 8.255494945 -0.095952876 0.000000000 0.121131441 0.000000000 -0.912700334 0.000000000 9.666522462 0.000997209 0.000000000 0.103543974 length of vectors 19.927221323 12.939348291 9.709514839 0.078827752 0.121131441 0.103548776 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.50522 -0.009271 -0.000000 0.090309 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5491937160 eV energy without entropy= -676.5491937160 energy(sigma->0) = -676.54919372 d Force = 0.2494743E-02[ 0.519E-04, 0.494E-02] d Energy = 0.2407932E-02 0.868E-04 d Force = 0.6695840E+01[ 0.674E+01, 0.666E+01] d Ewald = 0.9815862E+01-0.312E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1307696E-02 (-0.8659474E-01) number of electron 560.0000007 magnetization augmentation part 35.1280847 magnetization free energy = -0.676550499923E+03 energy without entropy= -0.676550499923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1532041E-02 (-0.1909181E-02) number of electron 560.0000007 magnetization augmentation part 35.1326048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 0.9432 free energy = -0.676552031964E+03 energy without entropy= -0.676552031964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1297873E-03 (-0.3375622E-04) number of electron 560.0000007 magnetization augmentation part 35.1328875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 1.0345 1.9854 free energy = -0.676551902177E+03 energy without entropy= -0.676551902177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.2722118E-04 (-0.2349811E-04) number of electron 560.0000007 magnetization augmentation part 35.1320808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.3101 0.9753 0.9753 free energy = -0.676551874955E+03 energy without entropy= -0.676551874955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.4046917E-05 (-0.4117700E-05) number of electron 560.0000007 magnetization augmentation part 35.1320808 magnetization free energy = -0.676551879002E+03 energy without entropy= -0.676551879002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.37399 0.00000 3.91850 -0.000393 -0.000000 0.014241 5.64185 0.00000 5.55578 0.000393 -0.000000 -0.014241 2.94483 0.00000 8.93762 -0.015167 -0.000000 0.011938 16.07101 0.00000 0.53666 0.015167 -0.000000 -0.011938 22.98470 5.03220 7.97583 0.006256 -0.000279 -0.003777 15.96013 5.03220 1.30584 -0.006256 -0.000279 0.003777 5.99563 3.22101 1.40215 -0.006256 0.000279 0.003777 13.02020 3.22101 8.07213 0.006256 0.000279 -0.003777 9.50792 0.00000 4.73714 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.52567 4.12660 4.78529 -0.000000 -0.000000 0.000000 14.49017 4.12660 4.68899 -0.000000 -0.000000 0.000000 19.70234 4.08252 2.21826 0.006009 -0.015450 -0.023142 19.24250 4.08252 7.06341 -0.006009 -0.015450 0.023142 9.27800 4.17069 7.15972 -0.006009 0.015450 0.023142 9.73784 4.17069 2.31456 0.006009 0.015450 -0.023142 21.38067 5.43939 4.80346 -0.024648 -0.057977 -0.023532 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5.95126 0.022004 -0.025793 -0.004629 18.41663 1.81179 3.33040 -0.022004 -0.025793 0.004629 8.45213 6.44141 3.42671 -0.022004 0.025793 0.004629 10.56370 6.44141 6.04757 0.022004 0.025793 -0.004629 19.28263 1.55460 6.86139 -0.015342 -0.021570 0.023669 19.66221 1.55460 2.42027 0.015342 -0.021570 -0.023669 9.69770 6.69861 2.51658 0.015342 0.021570 -0.023669 9.31813 6.69861 6.95770 -0.015342 0.021570 0.023669 3.75068 2.06394 3.17624 0.007167 0.011555 -0.002767 15.26515 2.06394 6.29804 -0.007167 0.011555 0.002767 25.22965 6.18927 6.20173 -0.007167 -0.011555 0.002767 13.71518 6.18927 3.07993 0.007167 -0.011555 -0.002767 22.70927 3.22757 2.59470 -0.009226 0.007624 -0.016546 16.23557 3.22757 6.68696 0.009226 0.007624 0.016546 6.27106 5.02564 6.78327 0.009226 -0.007624 0.016546 12.74477 5.02564 2.69101 -0.009226 -0.007624 -0.016546 13.11838 0.00000 7.65913 -0.041405 -0.000000 0.023127 5.89746 0.00000 1.81515 0.041405 -0.000000 -0.023127 12.19469 0.00000 8.96970 0.009355 -0.000000 -0.034382 6.82115 0.00000 0.50457 -0.009355 -0.000000 0.034382 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5518790023 eV energy without entropy= -676.5518790023 energy(sigma->0) = -676.55187900 d Force = 0.2679518E-02[ 0.224E-02, 0.312E-02] d Energy = 0.2685286E-02-0.577E-05 d Force = 0.3551709E+01[ 0.356E+01, 0.354E+01] d Ewald = 0.4735083E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002685 1 .order -0.002678 -0.003126 -0.002231 (g-gl).g = 0.168E-01 g.g = 0.169E-01 gl.gl = 0.120E-01 g(Force) = 0.166E-01 g(Stress)= 0.290E-03 ortho =-0.101E-03 gamma = 1.39887 trial = 0.18648 opt step = 0.65125 (harmonic = 0.65125) maximal distance =0.02364842 next E = -676.554652 (d E = -0.00546) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5804373E-02 (-0.5361000E+00) number of electron 559.9999999 magnetization augmentation part 35.1161366 magnetization free energy = -0.676546070582E+03 energy without entropy= -0.676546070582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.9390267E-02 (-0.1174819E-01) number of electron 559.9999999 magnetization augmentation part 35.1278041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.676555460849E+03 energy without entropy= -0.676555460849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8009262E-03 (-0.2066525E-03) number of electron 559.9999999 magnetization augmentation part 35.1282354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 1.0337 1.9925 free energy = -0.676554659923E+03 energy without entropy= -0.676554659923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.1775579E-03 (-0.1452798E-03) number of electron 559.9999999 magnetization augmentation part 35.1261472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 2.3134 0.9753 0.9753 free energy = -0.676554482365E+03 energy without entropy= -0.676554482365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1868193E-04 (-0.2562152E-04) number of electron 559.9999999 magnetization augmentation part 35.1263607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.4786 1.0623 1.0623 0.8048 free energy = -0.676554501047E+03 energy without entropy= -0.676554501047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.4141402E-06 (-0.3610628E-05) number of electron 559.9999999 magnetization augmentation part 35.1263607 magnetization free energy = -0.676554501461E+03 energy without entropy= -0.676554501461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-0.107123 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5545014613 eV energy without entropy= -676.5545014613 energy(sigma->0) = -676.55450146 d Force = 0.2743398E-02[-0.903E-04, 0.558E-02] d Energy = 0.2622459E-02 0.121E-03 d Force = 0.8911348E+01[ 0.896E+01, 0.887E+01] d Ewald = 0.1186710E+02-0.296E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.1364290E-02 (-0.8873722E-01) number of electron 559.9999993 magnetization augmentation part 35.1206267 magnetization free energy = -0.676555865337E+03 energy without entropy= -0.676555865337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1562342E-02 (-0.1904145E-02) number of electron 559.9999993 magnetization augmentation part 35.1251080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 0.9422 free energy = -0.676557427679E+03 energy without entropy= -0.676557427679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1136546E-03 (-0.3419415E-04) number of electron 559.9999993 magnetization augmentation part 35.1264453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 1.0071 1.8814 free energy = -0.676557314024E+03 energy without entropy= -0.676557314024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.2034624E-04 (-0.2324770E-04) number of electron 559.9999993 magnetization augmentation part 35.1261777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 2.2454 0.9868 0.9868 free energy = -0.676557293678E+03 energy without entropy= -0.676557293678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2792374E-05 (-0.3767594E-05) number of electron 559.9999993 magnetization augmentation part 35.1261777 magnetization free energy = -0.676557296470E+03 energy without entropy= -0.676557296470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.000000 -0.103375 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5572964703 eV energy without entropy= -676.5572964703 energy(sigma->0) = -676.55729647 d Force = 0.2822833E-02[ 0.262E-02, 0.302E-02] d Energy = 0.2795009E-02 0.278E-04 d Force = 0.1179429E+01[ 0.119E+01, 0.117E+01] d Ewald = 0.2446433E+01-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002795 1 .order -0.002796 -0.002989 -0.002602 (g-gl).g = 0.241E-01 g.g = 0.232E-01 gl.gl = 0.169E-01 g(Force) = 0.229E-01 g(Stress)= 0.340E-03 ortho =-0.615E-03 gamma = 1.42330 trial = 0.13387 opt step = 0.53549 (harmonic = 1.03422) maximal distance =0.02861477 next E = -676.566047 (d E = -0.01155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6838840E-02 (-0.7959768E+00) number of electron 559.9999974 magnetization augmentation part 35.1084111 magnetization free energy = -0.676550454838E+03 energy without entropy= -0.676550454838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1384548E-01 (-0.1697508E-01) number of electron 559.9999974 magnetization augmentation part 35.1221336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 0.9417 free energy = -0.676564300316E+03 energy without entropy= -0.676564300316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1048041E-02 (-0.2990502E-03) number of electron 559.9999974 magnetization augmentation part 35.1255405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 1.0049 1.9021 free energy = -0.676563252275E+03 energy without entropy= -0.676563252275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.1932050E-03 (-0.2134430E-03) number of electron 559.9999974 magnetization augmentation part 35.1245195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.2363 0.9908 0.9908 free energy = -0.676563059070E+03 energy without entropy= -0.676563059070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) :-0.1598163E-04 (-0.3430239E-04) number of electron 559.9999974 magnetization augmentation part 35.1235991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.3853 0.8035 1.1120 1.1120 free energy = -0.676563075052E+03 energy without entropy= -0.676563075052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.5055685E-05 (-0.6773109E-05) number of electron 559.9999974 magnetization augmentation part 35.1235991 magnetization free energy = -0.676563080107E+03 energy without entropy= -0.676563080107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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----------------------------------------------------------------------------------- 13.38159 0.00000 3.92318 -0.001708 0.000000 0.010285 5.64574 0.00000 5.54955 0.001708 0.000000 -0.010285 2.94225 0.00000 8.93055 -0.012074 0.000000 0.016283 16.08508 0.00000 0.54218 0.012074 0.000000 -0.016283 22.99693 5.02416 7.97147 0.009722 0.001544 -0.002947 15.97389 5.02416 1.30377 -0.009722 0.001544 0.002947 6.00214 3.21393 1.40251 -0.009722 -0.001544 0.002947 13.02519 3.21393 8.07022 0.009722 -0.001544 -0.002947 9.51366 0.00000 4.73636 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.52779 4.11904 4.78574 0.000000 0.000000 0.000000 14.49954 4.11904 4.68699 0.000000 0.000000 0.000000 19.71550 4.07286 2.21328 0.012845 0.022698 -0.016683 19.25532 4.07286 7.06196 -0.012845 0.022698 0.016683 9.28357 4.16522 7.16071 -0.012845 -0.022698 0.016683 9.74376 4.16522 2.31202 0.012845 -0.022698 -0.016683 21.39424 5.42318 4.79791 0.017971 -0.007600 -0.004101 17.57658 5.42318 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-0.092894 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5630801073 eV energy without entropy= -676.5630801073 energy(sigma->0) = -676.56308011 d Force = 0.5832999E-02[ 0.380E-02, 0.787E-02] d Energy = 0.5783637E-02 0.494E-04 d Force = 0.3649145E+01[ 0.374E+01, 0.356E+01] d Ewald = 0.7459645E+01-0.381E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5130438E-01 (-0.3174503E+01) number of electron 559.9999957 magnetization augmentation part 35.0873187 magnetization free energy = -0.676511770671E+03 energy without entropy= -0.676511770671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.5498263E-01 (-0.6799451E-01) number of electron 559.9999957 magnetization augmentation part 35.1159243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 0.9413 free energy = -0.676566753304E+03 energy without entropy= -0.676566753304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.4253406E-02 (-0.1204479E-02) number of electron 559.9999957 magnetization augmentation part 35.1210944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 1.0046 1.9017 free energy = -0.676562499898E+03 energy without entropy= -0.676562499898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.8468333E-03 (-0.8603258E-03) number of electron 559.9999957 magnetization augmentation part 35.1182421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.2277 0.9895 0.9895 free energy = -0.676561653065E+03 energy without entropy= -0.676561653065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) :-0.5211786E-04 (-0.1376042E-03) number of electron 559.9999957 magnetization augmentation part 35.1165861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.3716 0.8062 1.1093 1.1093 free energy = -0.676561705183E+03 energy without entropy= -0.676561705183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.1491298E-04 (-0.2663657E-04) number of electron 559.9999957 magnetization augmentation part 35.1164639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.3509 1.1709 1.1709 1.0213 1.0213 free energy = -0.676561720096E+03 energy without entropy= -0.676561720096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.9513271E-05 (-0.3840827E-05) number of electron 559.9999957 magnetization augmentation part 35.1164639 magnetization free energy = -0.676561710583E+03 energy without entropy= -0.676561710583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7870 2 -35.7870 3 -35.4131 4 -35.4131 5 -35.3733 6 -35.3733 7 -35.3733 8 -35.3733 9 -39.5590 10 -40.1468 11 -39.3632 12 -39.3632 13 -39.3026 14 -39.3026 15 -39.3026 16 -39.3026 17 -95.2106 18 -95.2106 19 -95.2106 20 -95.2106 21 -95.0446 22 -95.0446 23 -95.0446 24 -95.0446 25 -94.0104 26 -94.0104 27 -93.7985 28 -93.7985 29 -93.4668 30 -93.4668 31 -93.4668 32 -93.4668 33 -74.5916 34 -74.5916 35 -74.5916 36 -74.5916 37 -74.6697 38 -74.6697 39 -74.6697 40 -74.6697 41 -74.7096 42 -74.7096 43 -74.7096 44 -74.7096 45 -74.8514 46 -74.8514 47 -74.8514 48 -74.8514 49 -74.7513 50 -74.7514 51 -74.7513 52 -74.7514 53 -74.6669 54 -74.6670 55 -74.6669 56 -74.6670 57 -74.7589 58 -74.7589 59 -74.7589 60 -74.7589 61 -74.3405 62 -74.3405 63 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----------------------------------------------------------------------------------------------- -.660E-10 -.168E-09 -.285E-09 -.224E-12 0.298E-12 0.156E-12 0.278E-16 -.888E-15 0.888E-14 -.317E-11 0.158E-10 0.160E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38740 0.00000 3.92784 -0.005348 -0.000000 0.008252 5.64879 0.00000 5.54383 0.005348 -0.000000 -0.008252 2.93930 0.00000 8.92461 -0.007881 -0.000000 0.018516 16.09689 0.00000 0.54705 0.007881 -0.000000 -0.018516 23.00625 5.01662 7.96767 0.009648 0.004133 -0.004525 15.98505 5.01662 1.30184 -0.009648 0.004133 0.004525 6.00749 3.20731 1.40292 -0.009648 -0.004133 0.004525 13.02870 3.20731 8.06875 0.009648 -0.004133 -0.004525 9.51809 0.00000 4.73583 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.52932 4.11197 4.78637 0.000000 -0.000000 0.000000 14.50687 4.11197 4.68529 0.000000 -0.000000 0.000000 19.72608 4.06382 2.20837 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-0.031437 0.036577 12.75994 5.00430 2.68950 -0.031115 -0.031437 -0.036577 13.13692 0.00000 7.67569 0.251789 -0.000000 -0.069442 5.89927 0.00000 1.79597 -0.251789 -0.000000 0.069442 12.22190 0.00000 8.98230 -0.002840 -0.000000 0.072190 6.81429 0.00000 0.48936 0.002840 -0.000000 -0.072190 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5617105826 eV energy without entropy= -676.5617105826 energy(sigma->0) = -676.56171058 d Force =-0.1374962E-02[-0.104E-01, 0.760E-02] d Energy =-0.1369525E-02-0.544E-05 d Force = 0.7792610E+01[ 0.813E+01, 0.746E+01] d Ewald = 0.1545375E+02-0.766E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1417681E-01 (-0.1089521E+01) number of electron 559.9999963 magnetization augmentation part 35.1405553 magnetization free energy = -0.676547543286E+03 energy without entropy= -0.676547543286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1897258E-01 (-0.2313082E-01) number of electron 559.9999963 magnetization augmentation part 35.1250906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.676566515865E+03 energy without entropy= -0.676566515865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1506780E-02 (-0.4278351E-03) number of electron 559.9999963 magnetization augmentation part 35.1183044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0107 1.8316 free energy = -0.676565009086E+03 energy without entropy= -0.676565009086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.2774470E-03 (-0.2751896E-03) number of electron 559.9999963 magnetization augmentation part 35.1188076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 2.2423 1.0042 1.0042 free energy = -0.676564731639E+03 energy without entropy= -0.676564731639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) :-0.2047324E-04 (-0.4411434E-04) number of electron 559.9999963 magnetization augmentation part 35.1199275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.4040 1.1115 1.1115 0.8039 free energy = -0.676564752112E+03 energy without entropy= -0.676564752112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.2511661E-05 (-0.7706161E-05) number of electron 559.9999963 magnetization augmentation part 35.1199275 magnetization free energy = -0.676564754624E+03 energy without entropy= -0.676564754624E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7880 2 -35.7880 3 -35.4145 4 -35.4145 5 -35.3735 6 -35.3735 7 -35.3735 8 -35.3735 9 -39.5702 10 -40.1409 11 -39.3716 12 -39.3716 13 -39.3056 14 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------------------------------------------------------------------------------------- Total -0.1421264 -0.0693316 -0.0251877 0.0000000 0.0000000 0.2707693 in kB -0.1435063 -0.0700047 -0.0254322 0.0000000 0.0000000 0.2733981 external PRESSURE = -0.0796477 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1586.77 direct lattice vectors reciprocal lattice vectors 19.948298094 0.000000000 -0.199419496 0.050177165 -0.060736891 0.004759000 9.974149047 8.232229056 -0.099709748 0.000000000 0.121473782 0.000000000 -0.917302628 0.000000000 9.671705198 0.001034596 0.000000000 0.103492509 length of vectors 19.949294850 12.933026965 9.715108108 0.078926332 0.121473782 0.103497680 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001531 -0.000000 -0.083675 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5647546235 eV energy without entropy= -676.5647546235 energy(sigma->0) = -676.56475462 d Force = 0.2822503E-02[-0.440E-03, 0.609E-02] d Energy = 0.3044041E-02-0.222E-03 d Force =-0.4675129E+01[-0.456E+01,-0.479E+01] d Ewald =-0.9157455E+01 0.448E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4149717E-04 (-0.3171782E+00) number of electron 559.9999959 magnetization augmentation part 35.1160073 magnetization free energy = -0.676564793609E+03 energy without entropy= -0.676564793609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.5634669E-02 (-0.6745368E-02) number of electron 559.9999959 magnetization augmentation part 35.1233148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 free energy = -0.676570428278E+03 energy without entropy= -0.676570428278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4782573E-03 (-0.1310420E-03) number of electron 559.9999959 magnetization augmentation part 35.1267914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 0.9777 2.1069 free energy = -0.676569950021E+03 energy without entropy= -0.676569950021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.6977373E-04 (-0.9184659E-04) number of electron 559.9999959 magnetization augmentation part 35.1270146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2765 0.9842 0.9842 free energy = -0.676569880247E+03 energy without entropy= -0.676569880247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4352762E-05 (-0.1463824E-04) number of electron 559.9999959 magnetization augmentation part 35.1258254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.3665 0.8155 1.1258 1.1258 free energy = -0.676569884600E+03 energy without entropy= -0.676569884600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.2341745E-05 (-0.2839499E-05) number of electron 559.9999959 magnetization augmentation part 35.1258254 magnetization free energy = -0.676569886942E+03 energy without entropy= -0.676569886942E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7896 2 -35.7896 3 -35.4143 4 -35.4143 5 -35.3759 6 -35.3759 7 -35.3759 8 -35.3759 9 -39.5702 10 -40.1395 11 -39.3694 12 -39.3694 13 -39.3047 14 -39.3047 15 -39.3047 16 -39.3047 17 -95.2122 18 -95.2122 19 -95.2122 20 -95.2122 21 -95.0400 22 -95.0400 23 -95.0400 24 -95.0400 25 -94.0167 26 -94.0167 27 -93.7883 28 -93.7883 29 -93.4734 30 -93.4734 31 -93.4734 32 -93.4734 33 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1586.36 direct lattice vectors reciprocal lattice vectors 19.951650069 0.000000000 -0.200406243 0.050168989 -0.060769468 0.004760922 9.975825034 8.227815970 -0.100203121 0.000000000 0.121538936 0.000000000 -0.917924462 0.000000000 9.672777444 0.001039430 0.000000000 0.103481562 length of vectors 19.952656543 12.931515047 9.716234291 0.078946324 0.121538936 0.103486782 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.648E-05 0.627E+02 0.138E+03 -.122E-10 -.628E+02 0.105E+01 -.678E-20 0.163E+00 0.701E-03 0.247E-06 0.172E-02 0.139E+03 -.648E-05 -.627E+02 -.138E+03 0.124E-10 0.628E+02 -.105E+01 0.678E-20 -.163E+00 -.701E-03 -.247E-06 -.172E-02 -.148E+03 -.823E-05 0.784E+02 0.147E+03 0.517E-11 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0.196E+02 0.709E+01 0.000E+00 -.271E+01 -.897E-03 -.517E-07 0.126E-05 0.891E+01 0.161E-06 -.809E+02 -.899E+01 0.331E-12 0.891E+02 0.714E-01 0.106E-21 -.815E+01 0.581E-03 0.202E-07 0.650E-03 -.891E+01 -.161E-06 0.809E+02 0.899E+01 0.375E-12 -.891E+02 -.714E-01 -.106E-21 0.815E+01 -.581E-03 -.202E-07 -.650E-03 ----------------------------------------------------------------------------------------------- -.196E-09 -.278E-09 0.482E-11 -.147E-12 0.438E-12 -.711E-13 -.620E-14 0.000E+00 0.355E-14 0.555E-11 0.191E-10 -.158E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38568 0.00000 3.92695 -0.002867 -0.000000 0.008509 5.64804 0.00000 5.54542 0.002867 0.000000 -0.008509 2.94017 0.00000 8.92648 -0.010941 0.000000 0.016862 16.09355 0.00000 0.54589 0.010941 0.000000 -0.016862 23.00368 5.01871 7.96919 0.009848 0.003490 -0.004154 15.98170 5.01871 1.30278 -0.009848 0.003490 0.004154 6.00587 3.20910 1.40298 -0.009848 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6.30944 -0.007560 -0.010225 0.000236 25.24840 6.16607 6.20924 -0.007560 0.010225 0.000236 13.73697 6.16607 3.06272 0.007560 0.010225 -0.000236 22.73366 3.22092 2.58953 -0.016087 0.024420 -0.026078 16.25172 3.22092 6.68244 0.016087 0.024420 0.026078 6.27589 5.00690 6.78264 0.016087 -0.024420 0.026078 12.75783 5.00690 2.68973 -0.016087 -0.024420 -0.026078 13.13634 0.00000 7.67329 0.084444 0.000000 -0.018163 5.89739 0.00000 1.79909 -0.084444 0.000000 0.018163 12.21849 0.00000 8.98152 -0.008375 0.000000 0.028029 6.81523 0.00000 0.49085 0.008375 0.000000 -0.028029 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5698869419 eV energy without entropy= -676.5698869419 energy(sigma->0) = -676.56988694 d Force = 0.5272322E-02[ 0.367E-02, 0.687E-02] d Energy = 0.5132318E-02 0.140E-03 d Force =-0.1686314E+01[-0.166E+01,-0.171E+01] d Ewald = 0.8056419E+00-0.249E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005132 1 .order -0.005201 -0.006856 -0.003547 (g-gl).g = 0.253E-01 g.g = 0.292E-01 gl.gl = 0.232E-01 g(Force) = 0.292E-01 g(Stress)= 0.639E-04 ortho = 0.823E-03 gamma = 1.09099 trial = 0.22766 opt step = 0.58816 (harmonic = 0.47172) maximal distance =0.03512543 next E = -676.572421 (d E = -0.00767) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1136421E-01 (-0.7951901E+00) number of electron 559.9999956 magnetization augmentation part 35.1183700 magnetization free energy = -0.676558520394E+03 energy without entropy= -0.676558520394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1425568E-01 (-0.1701658E-01) number of electron 559.9999956 magnetization augmentation part 35.1298820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.676572776075E+03 energy without entropy= -0.676572776075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1160537E-02 (-0.3317843E-03) number of electron 559.9999956 magnetization augmentation part 35.1350580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 0.9778 2.1187 free energy = -0.676571615539E+03 energy without entropy= -0.676571615539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.1516749E-03 (-0.2262964E-03) number of electron 559.9999956 magnetization augmentation part 35.1351718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 2.2867 0.9848 0.9848 free energy = -0.676571463864E+03 energy without entropy= -0.676571463864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9091877E-05 (-0.3605688E-04) number of electron 559.9999956 magnetization augmentation part 35.1333028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.3760 0.8168 1.1238 1.1238 free energy = -0.676571472955E+03 energy without entropy= -0.676571472955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.3961039E-05 (-0.7110870E-05) number of electron 559.9999956 magnetization augmentation part 35.1333028 magnetization free energy = -0.676571476916E+03 energy without entropy= -0.676571476916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7917 2 -35.7917 3 -35.4147 4 -35.4147 5 -35.3800 6 -35.3800 7 -35.3800 8 -35.3800 9 -39.5667 10 -40.1388 11 -39.3665 12 -39.3665 13 -39.3036 14 -39.3036 15 -39.3036 16 -39.3036 17 -95.2088 18 -95.2088 19 -95.2088 20 -95.2088 21 -95.0357 22 -95.0357 23 -95.0357 24 -95.0357 25 -94.0182 26 -94.0182 27 -93.7906 28 -93.7906 29 -93.4734 30 -93.4734 31 -93.4734 32 -93.4734 33 -74.5954 34 -74.5954 35 -74.5954 36 -74.5954 37 -74.6480 38 -74.6480 39 -74.6480 40 -74.6480 41 -74.7181 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6.31315 0.003350 0.039223 -0.005334 25.25231 6.16054 6.21216 0.003350 -0.039223 -0.005334 13.74270 6.16054 3.05837 -0.003350 -0.039223 0.005334 22.73940 3.21942 2.58852 -0.027177 0.027784 -0.033531 16.25560 3.21942 6.68202 0.027177 0.027784 0.033531 6.27712 5.00141 6.78300 0.027177 -0.027784 0.033531 12.76092 5.00141 2.68951 -0.027177 -0.027784 -0.033531 13.14285 0.00000 7.67724 -0.013913 -0.000000 0.006567 5.89520 0.00000 1.79527 0.013913 -0.000000 -0.006567 12.22478 0.00000 8.98686 -0.024339 -0.000000 -0.059493 6.81327 0.00000 0.48565 0.024339 -0.000000 0.059493 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5714769165 eV energy without entropy= -676.5714769165 energy(sigma->0) = -676.57147692 d Force = 0.1876671E-02[-0.206E-02, 0.582E-02] d Energy = 0.1589975E-02 0.287E-03 d Force =-0.2560586E+01[-0.249E+01,-0.263E+01] d Ewald = 0.1396821E+01-0.396E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.8005083E-03 (-0.7456851E-01) number of electron 559.9999956 magnetization augmentation part 35.1355107 magnetization free energy = -0.676570672447E+03 energy without entropy= -0.676570672447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1317668E-02 (-0.1582263E-02) number of electron 559.9999956 magnetization augmentation part 35.1320075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.676571990115E+03 energy without entropy= -0.676571990115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1165603E-03 (-0.3139702E-04) number of electron 559.9999956 magnetization augmentation part 35.1299989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 0.9765 2.0784 free energy = -0.676571873555E+03 energy without entropy= -0.676571873555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1787049E-04 (-0.2206488E-04) number of electron 559.9999956 magnetization augmentation part 35.1297885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 2.2674 0.9878 0.9878 free energy = -0.676571855685E+03 energy without entropy= -0.676571855685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1691951E-06 (-0.3511968E-05) number of electron 559.9999956 magnetization augmentation part 35.1297885 magnetization free energy = -0.676571855515E+03 energy without entropy= -0.676571855515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7912 2 -35.7912 3 -35.4150 4 -35.4150 5 -35.3794 6 -35.3794 7 -35.3794 8 -35.3794 9 -39.5661 10 -40.1391 11 -39.3679 12 -39.3679 13 -39.3040 14 -39.3040 15 -39.3040 16 -39.3040 17 -95.2095 18 -95.2095 19 -95.2095 20 -95.2095 21 -95.0376 22 -95.0376 23 -95.0376 24 -95.0376 25 -94.0173 26 -94.0173 27 -93.7900 28 -93.7900 29 -93.4732 30 -93.4732 31 -93.4732 32 -93.4732 33 -74.5943 34 -74.5943 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25.25111 6.16224 6.21127 -0.000023 -0.023704 -0.003591 13.74094 6.16224 3.05971 0.000023 -0.023704 0.003591 22.73764 3.21988 2.58883 -0.023917 0.026788 -0.031166 16.25441 3.21988 6.68215 0.023917 0.026788 0.031166 6.27675 5.00309 6.78289 0.023917 -0.026788 0.031166 12.75998 5.00309 2.68957 -0.023917 -0.026788 -0.031166 13.14085 0.00000 7.67603 0.015979 0.000000 -0.000798 5.89587 0.00000 1.79644 -0.015979 0.000000 0.000798 12.22285 0.00000 8.98522 -0.019452 0.000000 -0.032915 6.81387 0.00000 0.48724 0.019452 0.000000 0.032915 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5718555155 eV energy without entropy= -676.5718555155 energy(sigma->0) = -676.57185552 d Force = 0.2593811E-03[-0.115E-03, 0.633E-03] d Energy = 0.3785990E-03-0.119E-03 d Force = 0.7680219E+00[ 0.774E+00, 0.762E+00] d Ewald =-0.4453833E+00 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1045258E-02 (-0.1407779E+00) number of electron 559.9999956 magnetization augmentation part 35.1335515 magnetization free energy = -0.676572900943E+03 energy without entropy= -0.676572900943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2518468E-02 (-0.3128144E-02) number of electron 559.9999956 magnetization augmentation part 35.1292897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.676575419411E+03 energy without entropy= -0.676575419411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2285203E-03 (-0.5827847E-04) number of electron 559.9999956 magnetization augmentation part 35.1292675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 1.0494 1.8952 free energy = -0.676575190891E+03 energy without entropy= -0.676575190891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.4326314E-04 (-0.3906997E-04) number of electron 559.9999956 magnetization augmentation part 35.1301223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 2.2619 1.0130 1.0130 free energy = -0.676575147628E+03 energy without entropy= -0.676575147628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1881715E-05 (-0.6257244E-05) number of electron 559.9999956 magnetization augmentation part 35.1301223 magnetization free energy = -0.676575149510E+03 energy without entropy= -0.676575149510E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7916 2 -35.7916 3 -35.4135 4 -35.4135 5 -35.3777 6 -35.3777 7 -35.3777 8 -35.3777 9 -39.5649 10 -40.1465 11 -39.3672 12 -39.3672 13 -39.3113 14 -39.3113 15 -39.3113 16 -39.3113 17 -95.2133 18 -95.2133 19 -95.2133 20 -95.2133 21 -95.0391 22 -95.0391 23 -95.0391 24 -95.0391 25 -94.0175 26 -94.0175 27 -93.7938 28 -93.7938 29 -93.4696 30 -93.4696 31 -93.4696 32 -93.4696 33 -74.5969 34 -74.5969 35 -74.5969 36 -74.5969 37 -74.6567 38 -74.6567 39 -74.6567 40 -74.6567 41 -74.7242 42 -74.7242 43 -74.7242 44 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22.74364 3.21994 2.58808 0.017063 0.014757 -0.010416 16.25917 3.21994 6.68251 -0.017063 0.014757 0.010416 6.27868 5.00098 6.78355 -0.017063 -0.014757 0.010416 12.76315 5.00098 2.68912 0.017063 -0.014757 -0.010416 13.14604 0.00000 7.67776 -0.044554 0.000000 0.020165 5.89578 0.00000 1.79492 0.044554 0.000000 -0.020165 12.22731 0.00000 8.98711 -0.021600 0.000000 -0.013747 6.81452 0.00000 0.48557 0.021600 0.000000 0.013747 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5751495096 eV energy without entropy= -676.5751495096 energy(sigma->0) = -676.57514951 d Force = 0.3113875E-02[ 0.218E-02, 0.405E-02] d Energy = 0.3293994E-02-0.180E-03 d Force = 0.3693379E+00[ 0.380E+00, 0.359E+00] d Ewald = 0.2761438E+00 0.932E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003294 1 .order -0.003296 -0.004292 -0.002301 (g-gl).g = 0.156E-01 g.g = 0.154E-01 gl.gl = 0.292E-01 g(Force) = 0.140E-01 g(Stress)= 0.140E-02 ortho = 0.746E-04 gamma = 0.53262 trial = 0.27766 opt step = 0.59840 (harmonic = 0.59840) maximal distance =0.01974558 next E = -676.576481 (d E = -0.00463) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1735057E-02 (-0.1877196E+00) number of electron 559.9999956 magnetization augmentation part 35.1336422 magnetization free energy = -0.676573412571E+03 energy without entropy= -0.676573412571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3409390E-02 (-0.4199644E-02) number of electron 559.9999956 magnetization augmentation part 35.1286938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.676576821961E+03 energy without entropy= -0.676576821961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2901038E-03 (-0.7638776E-04) number of electron 559.9999956 magnetization augmentation part 35.1286865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 1.0445 1.9205 free energy = -0.676576531857E+03 energy without entropy= -0.676576531857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.5012758E-04 (-0.5187943E-04) number of electron 559.9999956 magnetization augmentation part 35.1296829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 2.2791 1.0175 1.0175 free energy = -0.676576481730E+03 energy without entropy= -0.676576481730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2594032E-05 (-0.8487890E-05) number of electron 559.9999956 magnetization augmentation part 35.1296829 magnetization free energy = -0.676576484324E+03 energy without entropy= -0.676576484324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7918 2 -35.7918 3 -35.4114 4 -35.4114 5 -35.3755 6 -35.3755 7 -35.3755 8 -35.3755 9 -39.5633 10 -40.1554 11 -39.3664 12 -39.3664 13 -39.3205 14 -39.3205 15 -39.3205 16 -39.3205 17 -95.2179 18 -95.2179 19 -95.2179 20 -95.2179 21 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0.4263605 1.0416357 0.9713155 0.0000000 0.0000000 -0.3643796 external PRESSURE = 0.8131039 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1586.29 direct lattice vectors reciprocal lattice vectors 19.967495893 0.000000000 -0.202781288 0.050129787 -0.060838026 0.004765356 9.983747947 8.218544102 -0.101390644 0.000000000 0.121676052 0.000000000 -0.919775744 0.000000000 9.675702342 0.001050609 0.000000000 0.103451542 length of vectors 19.968525546 12.931742739 9.719321130 0.078974487 0.121676052 0.103456876 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 0.428E-05 0.626E+02 0.137E+03 0.657E-11 -.628E+02 0.104E+01 0.000E+00 0.163E+00 -.194E-02 0.286E-06 0.607E-02 0.138E+03 -.428E-05 -.626E+02 -.137E+03 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6.68652 6.90998 -0.049218 0.066266 0.056726 3.76742 2.06057 3.15750 -0.000704 -0.015533 -0.004122 15.28030 2.06057 6.31542 0.000704 -0.015533 0.004122 25.26405 6.15798 6.21403 0.000704 0.015533 0.004122 13.75117 6.15798 3.05611 -0.000704 0.015533 -0.004122 22.75056 3.22001 2.58721 0.064646 0.000881 0.013378 16.26466 3.22001 6.68293 -0.064646 0.000881 -0.013378 6.28091 4.99853 6.78432 -0.064646 -0.000881 -0.013378 12.76681 4.99853 2.68860 0.064646 -0.000881 0.013378 13.15203 0.00000 7.67976 -0.113686 0.000000 0.044206 5.89569 0.00000 1.79316 0.113686 0.000000 -0.044206 12.23246 0.00000 8.98929 -0.023990 0.000000 0.007951 6.81526 0.00000 0.48364 0.023990 0.000000 -0.007951 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5764843238 eV energy without entropy= -676.5764843238 energy(sigma->0) = -676.57648432 d Force = 0.1296478E-02[ 0.735E-04, 0.252E-02] d Energy = 0.1334814E-02-0.383E-04 d Force = 0.4525857E+00[ 0.467E+00, 0.439E+00] d Ewald = 0.3458733E+00 0.107E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1581625E-02 (-0.1073829E+00) number of electron 559.9999957 magnetization augmentation part 35.1349663 magnetization free energy = -0.676578063355E+03 energy without entropy= -0.676578063355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1851135E-02 (-0.2364593E-02) number of electron 559.9999957 magnetization augmentation part 35.1264165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.676579914490E+03 energy without entropy= -0.676579914490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) : 0.1341468E-03 (-0.3764386E-04) number of electron 559.9999957 magnetization augmentation part 35.1251112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 1.0222 2.0873 free energy = -0.676579780343E+03 energy without entropy= -0.676579780343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.1142098E-04 (-0.3052396E-04) number of electron 559.9999957 magnetization augmentation part 35.1266585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 2.2415 1.0238 1.0238 free energy = -0.676579768922E+03 energy without entropy= -0.676579768922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1039632E-05 (-0.4692631E-05) number of electron 559.9999957 magnetization augmentation part 35.1266585 magnetization free energy = -0.676579767882E+03 energy without entropy= -0.676579767882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.7953 2 -35.7953 3 -35.4130 4 -35.4130 5 -35.3773 6 -35.3773 7 -35.3773 8 -35.3773 9 -39.5641 10 -40.1597 11 -39.3720 12 -39.3720 13 -39.3228 14 -39.3228 15 -39.3228 16 -39.3228 17 -95.2222 18 -95.2222 19 -95.2222 20 -95.2222 21 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0.3033682 0.6581128 0.5482433 0.0000000 0.0000000 -0.3003831 external PRESSURE = 0.5032414 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1586.68 direct lattice vectors reciprocal lattice vectors 19.972863475 0.000000000 -0.203764736 0.050116568 -0.060847018 0.004767136 9.986431737 8.217329592 -0.101882368 0.000000000 0.121694036 0.000000000 -0.920486280 0.000000000 9.677008804 0.001055284 0.000000000 0.103438097 length of vectors 19.973902860 12.933046992 9.720688987 0.078973132 0.121694036 0.103443480 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 0.416E-05 0.626E+02 0.137E+03 0.109E-10 -.627E+02 0.104E+01 -.678E-20 0.166E+00 -.133E-02 0.153E-06 0.403E-02 0.138E+03 -.416E-05 -.626E+02 -.137E+03 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9.31585 6.68691 6.90767 -0.029988 0.044487 0.034604 3.76908 2.06051 3.15640 -0.005083 -0.016588 -0.006503 15.28329 2.06051 6.31684 0.005083 -0.016588 0.006503 25.26972 6.15682 6.21496 0.005083 0.016588 0.006503 13.75552 6.15682 3.05452 -0.005083 0.016588 -0.006503 22.75677 3.22028 2.58632 0.058934 -0.002032 0.008720 16.26847 3.22028 6.68316 -0.058934 -0.002032 -0.008720 6.28204 4.99705 6.78504 -0.058934 0.002032 -0.008720 12.77034 4.99705 2.68820 0.058934 0.002032 0.008720 13.15571 0.00000 7.68177 -0.087958 0.000000 0.039547 5.89667 0.00000 1.79147 0.087958 0.000000 -0.039547 12.23620 0.00000 8.99123 -0.020741 0.000000 0.004588 6.81618 0.00000 0.48201 0.020741 0.000000 -0.004588 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5797678824 eV energy without entropy= -676.5797678824 energy(sigma->0) = -676.57976788 d Force = 0.3168169E-02[ 0.280E-02, 0.354E-02] d Energy = 0.3283559E-02-0.115E-03 d Force = 0.9768415E+00[ 0.983E+00, 0.971E+00] d Ewald =-0.2134740E+00 0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003284 1 .order -0.003270 -0.003660 -0.002880 (g-gl).g = 0.213E-01 g.g = 0.212E-01 gl.gl = 0.154E-01 g(Force) = 0.203E-01 g(Stress)= 0.901E-03 ortho = 0.862E-04 gamma = 1.38319 trial = 0.17153 opt step = 0.68612 (harmonic = 0.80429) maximal distance =0.03220227 next E = -676.585065 (d E = -0.00858) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9827540E-02 (-0.9641912E+00) number of electron 559.9999964 magnetization augmentation part 35.1423975 magnetization free energy = -0.676569941382E+03 energy without entropy= -0.676569941382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1636929E-01 (-0.2092762E-01) number of electron 559.9999964 magnetization augmentation part 35.1170816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.676586310677E+03 energy without entropy= -0.676586310677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.1275789E-02 (-0.3401932E-03) number of electron 559.9999964 magnetization augmentation part 35.1122542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 1.0244 2.0761 free energy = -0.676585034888E+03 energy without entropy= -0.676585034888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.1224028E-03 (-0.2713817E-03) number of electron 559.9999964 magnetization augmentation part 35.1165930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 2.2411 1.0287 1.0287 free energy = -0.676584912485E+03 energy without entropy= -0.676584912485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.7801733E-05 (-0.4160189E-04) number of electron 559.9999964 magnetization augmentation part 35.1172905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.3511 0.8134 1.1593 1.1593 free energy = -0.676584920287E+03 energy without entropy= -0.676584920287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) : 0.7800627E-06 (-0.7458712E-05) number of electron 559.9999964 magnetization augmentation part 35.1172905 magnetization free energy = -0.676584919507E+03 energy without entropy= -0.676584919507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8078 2 -35.8078 3 -35.4194 4 -35.4194 5 -35.3854 6 -35.3854 7 -35.3854 8 -35.3854 9 -39.5673 10 -40.1695 11 -39.3901 12 -39.3901 13 -39.3261 14 -39.3261 15 -39.3261 16 -39.3261 17 -95.2349 18 -95.2349 19 -95.2349 20 -95.2349 21 -95.0485 22 -95.0485 23 -95.0485 24 -95.0485 25 -94.0217 26 -94.0217 27 -93.8103 28 -93.8103 29 -93.4631 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external PRESSURE = -0.4784667 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1587.88 direct lattice vectors reciprocal lattice vectors 19.988966219 0.000000000 -0.206715079 0.050076954 -0.060874009 0.004772465 9.994483109 8.213686064 -0.103357539 0.000000000 0.121748018 0.000000000 -0.922617888 0.000000000 9.680928190 0.001069284 0.000000000 0.103397786 length of vectors 19.990035058 12.936963097 9.724792769 0.078969125 0.121748018 0.103403315 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.392E-05 0.624E+02 0.136E+03 -.601E-11 -.625E+02 0.103E+01 -.678E-20 0.172E+00 -.290E-02 0.147E-06 0.512E-02 0.137E+03 -.392E-05 -.624E+02 -.136E+03 0.518E-11 0.625E+02 -.103E+01 0.678E-20 -.172E+00 0.290E-02 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2.06033 3.15310 -0.018490 -0.019557 -0.013552 15.29227 2.06033 6.32111 0.018490 -0.019557 0.013552 25.28675 6.15335 6.21775 0.018490 0.019557 0.013552 13.76857 6.15335 3.04975 -0.018490 0.019557 -0.013552 22.77541 3.22109 2.58364 0.041265 -0.010986 -0.005286 16.27991 3.22109 6.68386 -0.041265 -0.010986 0.005286 6.28542 4.99259 6.78722 -0.041265 0.010986 0.005286 12.78092 4.99259 2.68699 0.041265 0.010986 -0.005286 13.16672 0.00000 7.68782 -0.009004 0.000000 0.024840 5.89963 0.00000 1.78640 0.009004 0.000000 -0.024840 12.24741 0.00000 8.99707 -0.011011 0.000000 -0.004205 6.81893 0.00000 0.47714 0.011011 0.000000 0.004205 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5849195065 eV energy without entropy= -676.5849195065 energy(sigma->0) = -676.58491951 d Force = 0.5002097E-02[ 0.161E-02, 0.839E-02] d Energy = 0.5151624E-02-0.150E-03 d Force = 0.3001198E+01[ 0.306E+01, 0.295E+01] d Ewald =-0.5578281E+00 0.356E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1639690E-02 (-0.9456019E-01) number of electron 559.9999965 magnetization augmentation part 35.1230870 magnetization free energy = -0.676586559976E+03 energy without entropy= -0.676586559976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1760089E-02 (-0.2132993E-02) number of electron 559.9999965 magnetization augmentation part 35.1193221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 0.9791 free energy = -0.676588320065E+03 energy without entropy= -0.676588320065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.1682056E-03 (-0.3705990E-04) number of electron 559.9999965 magnetization augmentation part 35.1201613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 1.0250 2.0539 free energy = -0.676588151860E+03 energy without entropy= -0.676588151860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2698693E-04 (-0.3245652E-04) number of electron 559.9999965 magnetization augmentation part 35.1216054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 2.3344 0.9855 0.9855 free energy = -0.676588124873E+03 energy without entropy= -0.676588124873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.2835877E-06 (-0.5362630E-05) number of electron 559.9999965 magnetization augmentation part 35.1216054 magnetization free energy = -0.676588125156E+03 energy without entropy= -0.676588125156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8134 2 -35.8134 3 -35.4206 4 -35.4206 5 -35.3894 6 -35.3894 7 -35.3894 8 -35.3894 9 -39.5688 10 -40.1688 11 -39.3943 12 -39.3943 13 -39.3261 14 -39.3261 15 -39.3261 16 -39.3261 17 -95.2332 18 -95.2332 19 -95.2332 20 -95.2332 21 -95.0476 22 -95.0476 23 -95.0476 24 -95.0476 25 -94.0230 26 -94.0230 27 -93.8081 28 -93.8081 29 -93.4672 30 -93.4672 31 -93.4672 32 -93.4672 33 -74.6040 34 -74.6040 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1587.99 direct lattice vectors reciprocal lattice vectors 19.993336732 0.000000000 -0.207757634 0.050066281 -0.060884931 0.004774894 9.996668366 8.212212584 -0.103878817 0.000000000 0.121769863 0.000000000 -0.923320593 0.000000000 9.681309740 0.001074405 0.000000000 0.103394277 length of vectors 19.994416143 12.937720230 9.725239288 0.078970925 0.121769863 0.103399859 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.328E-05 0.623E+02 0.136E+03 0.495E-11 -.625E+02 0.103E+01 0.000E+00 0.172E+00 -.328E-02 0.444E-06 0.653E-03 0.137E+03 -.328E-05 -.623E+02 -.136E+03 -.958E-11 0.625E+02 -.103E+01 0.000E+00 -.172E+00 0.328E-02 -.444E-06 -.653E-03 -.147E+03 -.555E-05 0.799E+02 0.146E+03 -.145E-10 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2.05992 6.32187 0.023498 0.008167 0.010561 25.29149 6.15230 6.21799 0.023498 -0.008167 0.010561 13.77187 6.15230 3.04780 -0.023498 -0.008167 -0.010561 22.78099 3.22102 2.58235 0.010700 -0.003968 -0.022086 16.28236 3.22102 6.68344 -0.010700 -0.003968 0.022086 6.28570 4.99119 6.78732 -0.010700 0.003968 0.022086 12.78432 4.99119 2.68623 0.010700 0.003968 -0.022086 13.16952 0.00000 7.68916 0.028750 0.000000 0.014129 5.90050 0.00000 1.78440 -0.028750 0.000000 -0.014129 12.25024 0.00000 8.99788 -0.008350 0.000000 -0.007540 6.81977 0.00000 0.47568 0.008350 0.000000 0.007540 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5881251563 eV energy without entropy= -676.5881251563 energy(sigma->0) = -676.58812516 d Force = 0.3172106E-02[ 0.205E-02, 0.429E-02] d Energy = 0.3205650E-02-0.335E-04 d Force =-0.3903752E+01[-0.390E+01,-0.390E+01] d Ewald =-0.3885332E+01-0.184E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003206 1 .order -0.003198 -0.004336 -0.002060 (g-gl).g = 0.115E-01 g.g = 0.143E-01 gl.gl = 0.212E-01 g(Force) = 0.139E-01 g(Stress)= 0.331E-03 ortho = 0.279E-02 gamma = 0.54298 trial = 0.27445 opt step = 0.52283 (harmonic = 0.52283) maximal distance =0.01387357 next E = -676.589049 (d E = -0.00413) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3420336E-03 (-0.7733785E-01) number of electron 559.9999967 magnetization augmentation part 35.1258808 magnetization free energy = -0.676587782839E+03 energy without entropy= -0.676587782839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1449419E-02 (-0.1747538E-02) number of electron 559.9999967 magnetization augmentation part 35.1223457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 0.9754 free energy = -0.676589232258E+03 energy without entropy= -0.676589232258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.1384370E-03 (-0.3018582E-04) number of electron 559.9999967 magnetization augmentation part 35.1231299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 1.0225 2.0522 free energy = -0.676589093821E+03 energy without entropy= -0.676589093821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2327955E-04 (-0.2619649E-04) number of electron 559.9999967 magnetization augmentation part 35.1244299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 2.3305 0.9941 0.9941 free energy = -0.676589070542E+03 energy without entropy= -0.676589070542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1583321E-06 (-0.4404035E-05) number of electron 559.9999967 magnetization augmentation part 35.1244299 magnetization free energy = -0.676589070383E+03 energy without entropy= -0.676589070383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8178 2 -35.8178 3 -35.4214 4 -35.4214 5 -35.3927 6 -35.3927 7 -35.3927 8 -35.3927 9 -39.5704 10 -40.1682 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------------------------------------------------------------------------------------- Total 0.2143911 0.2458028 -0.6346939 0.0000000 0.0000000 0.0388576 in kB 0.2162916 0.2479818 -0.6403202 0.0000000 0.0000000 0.0392021 external PRESSURE = -0.0586823 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.10 direct lattice vectors reciprocal lattice vectors 19.997292213 0.000000000 -0.208701186 0.050056626 -0.060894820 0.004777091 9.998646107 8.210879028 -0.104350593 0.000000000 0.121789640 0.000000000 -0.923956569 0.000000000 9.681655058 0.001079038 0.000000000 0.103391102 length of vectors 19.998381236 12.938405908 9.725643444 0.078972562 0.121789640 0.103396732 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5890703833 eV energy without entropy= -676.5890703833 energy(sigma->0) = -676.58907038 d Force = 0.9362233E-03[ 0.174E-04, 0.186E-02] d Energy = 0.9452270E-03-0.900E-05 d Force =-0.3532370E+01[-0.353E+01,-0.353E+01] d Ewald =-0.3514876E+01-0.175E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1278297E-02 (-0.1044666E+00) number of electron 559.9999969 magnetization augmentation part 35.1287663 magnetization free energy = -0.676590348838E+03 energy without entropy= -0.676590348838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1909785E-02 (-0.2275930E-02) number of electron 559.9999969 magnetization augmentation part 35.1251444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.676592258624E+03 energy without entropy= -0.676592258624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.1600909E-03 (-0.3740117E-04) number of electron 559.9999969 magnetization augmentation part 35.1262268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5251 1.0303 2.0200 free energy = -0.676592098533E+03 energy without entropy= -0.676592098533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.1013083E-04 (-0.3460143E-04) number of electron 559.9999969 magnetization augmentation part 35.1276383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 2.3101 0.9903 0.9903 free energy = -0.676592088402E+03 energy without entropy= -0.676592088402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1522494E-06 (-0.5221201E-05) number of electron 559.9999969 magnetization augmentation part 35.1276383 magnetization free energy = -0.676592088554E+03 energy without entropy= -0.676592088554E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8219 2 -35.8219 3 -35.4222 4 -35.4222 5 -35.3926 6 -35.3926 7 -35.3926 8 -35.3926 9 -39.5687 10 -40.1752 11 -39.3984 12 -39.3984 13 -39.3273 14 -39.3273 15 -39.3273 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------------------------------------------------------------------------------------- Total 0.1320477 0.5396116 -0.1693929 0.0000000 0.0000000 -0.0360633 in kB 0.1332106 0.5443636 -0.1708846 0.0000000 0.0000000 -0.0363808 external PRESSURE = 0.1688965 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.19 direct lattice vectors reciprocal lattice vectors 20.002133766 0.000000000 -0.209673586 0.050044769 -0.060904491 0.004779657 10.001066883 8.209575236 -0.104836793 0.000000000 0.121808982 0.000000000 -0.924653115 0.000000000 9.681457759 0.001083831 0.000000000 0.103393744 length of vectors 20.003232694 12.939453431 9.725513237 0.078972660 0.121808982 0.103399425 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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6.03492 -0.041219 0.003390 0.018536 19.31980 1.52193 6.78661 -0.003549 -0.026356 0.006563 19.75981 1.52193 2.47550 0.003549 -0.026356 -0.006563 9.75875 6.68764 2.58034 0.003549 0.026356 -0.006563 9.31874 6.68764 6.89145 -0.003549 0.026356 0.006563 3.77708 2.05958 3.14868 -0.023557 0.028920 -0.005474 15.30040 2.05958 6.32310 0.023557 0.028920 0.005474 25.30146 6.15000 6.21827 0.023557 -0.028920 0.005474 13.77815 6.15000 3.04385 -0.023557 -0.028920 -0.005474 22.79197 3.22098 2.57936 0.002605 0.002234 -0.025536 16.28764 3.22098 6.68275 -0.002605 0.002234 0.025536 6.28658 4.98859 6.78759 -0.002605 -0.002234 0.025536 12.79090 4.98859 2.68420 0.002605 -0.002234 -0.025536 13.17597 0.00000 7.69136 0.042051 -0.000000 0.009666 5.90151 0.00000 1.78042 -0.042051 -0.000000 -0.009666 12.25588 0.00000 8.99879 -0.007356 -0.000000 0.005118 6.82160 0.00000 0.47299 0.007356 -0.000000 -0.005118 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5920885544 eV energy without entropy= -676.5920885544 energy(sigma->0) = -676.59208855 d Force = 0.3018358E-02[ 0.257E-02, 0.347E-02] d Energy = 0.3018171E-02 0.186E-06 d Force =-0.4467189E+01[-0.446E+01,-0.447E+01] d Ewald =-0.4282302E+01-0.185E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003018 1 .order -0.003008 -0.003491 -0.002525 (g-gl).g = 0.156E-01 g.g = 0.137E-01 gl.gl = 0.143E-01 g(Force) = 0.135E-01 g(Stress)= 0.190E-03 ortho =-0.151E-04 gamma = 1.09272 trial = 0.25486 opt step = 0.92090 (harmonic = 0.92090) maximal distance =0.02739210 next E = -676.595377 (d E = -0.00631) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.8317262E-02 (-0.7125356E+00) number of electron 559.9999975 magnetization augmentation part 35.1398041 magnetization free energy = -0.676583771140E+03 energy without entropy= -0.676583771140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1283727E-01 (-0.1533305E-01) number of electron 559.9999975 magnetization augmentation part 35.1307641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 0.9708 free energy = -0.676596608407E+03 energy without entropy= -0.676596608407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.1110294E-02 (-0.2544124E-03) number of electron 559.9999975 magnetization augmentation part 35.1330378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 1.0321 2.0194 free energy = -0.676595498113E+03 energy without entropy= -0.676595498113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.7134922E-04 (-0.2328896E-03) number of electron 559.9999975 magnetization augmentation part 35.1364618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 2.3108 0.9913 0.9913 free energy = -0.676595426763E+03 energy without entropy= -0.676595426763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.8694187E-05 (-0.3533156E-04) number of electron 559.9999975 magnetization augmentation part 35.1351700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 2.4962 1.1061 1.1061 0.8442 free energy = -0.676595435458E+03 energy without entropy= -0.676595435458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.1397872E-05 (-0.6787676E-05) number of electron 559.9999975 magnetization augmentation part 35.1351700 magnetization free energy = -0.676595436855E+03 energy without entropy= -0.676595436855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8318 2 -35.8318 3 -35.4244 4 -35.4244 5 -35.3905 6 -35.3905 7 -35.3905 8 -35.3905 9 -39.5631 10 -40.1959 11 -39.4004 12 -39.4004 13 -39.3303 14 -39.3303 15 -39.3303 16 -39.3303 17 -95.2246 18 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------------------------------------------------------------------------------------- Total -0.1542877 1.3028368 1.0166099 0.0000000 0.0000000 -0.2209241 in kB -0.1556230 1.3141124 1.0254083 0.0000000 0.0000000 -0.2228361 external PRESSURE = 0.7279659 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.43 direct lattice vectors reciprocal lattice vectors 20.014786549 0.000000000 -0.212214831 0.050013810 -0.060929779 0.004786359 10.007393274 8.206167939 -0.106107416 0.000000000 0.121859558 0.000000000 -0.926473449 0.000000000 9.680942144 0.001096347 0.000000000 0.103400653 length of vectors 20.015911564 12.942193445 9.725173204 0.078972960 0.121859558 0.103406465 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5954368554 eV energy without entropy= -676.5954368554 energy(sigma->0) = -676.59543686 d Force = 0.3614145E-02[ 0.509E-03, 0.672E-02] d Energy = 0.3348301E-02 0.266E-03 d Force =-0.1164616E+02[-0.116E+02,-0.117E+02] d Ewald =-0.1115958E+02-0.487E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1780586E-02 (-0.8650307E-01) number of electron 559.9999976 magnetization augmentation part 35.1386868 magnetization free energy = -0.676597216043E+03 energy without entropy= -0.676597216043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1513210E-02 (-0.1857662E-02) number of electron 559.9999976 magnetization augmentation part 35.1330494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.676598729253E+03 energy without entropy= -0.676598729253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1035333E-03 (-0.3070610E-04) number of electron 559.9999976 magnetization augmentation part 35.1322747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 1.0175 2.0404 free energy = -0.676598625720E+03 energy without entropy= -0.676598625720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1705506E-05 (-0.2594741E-04) number of electron 559.9999976 magnetization augmentation part 35.1331829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.2395 0.9797 0.9797 free energy = -0.676598624015E+03 energy without entropy= -0.676598624015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1273802E-05 (-0.3871872E-05) number of electron 559.9999976 magnetization augmentation part 35.1331829 magnetization free energy = -0.676598622741E+03 energy without entropy= -0.676598622741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8368 2 -35.8368 3 -35.4267 4 -35.4267 5 -35.3917 6 -35.3917 7 -35.3917 8 -35.3917 9 -39.5609 10 -40.1992 11 -39.4043 12 -39.4043 13 -39.3285 14 -39.3285 15 -39.3285 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------------------------------------------------------------------------------------- Total -0.0249940 0.9596261 0.8455512 0.0000000 0.0000000 -0.1824661 in kB -0.0252063 0.9677766 0.8527328 0.0000000 0.0000000 -0.1840158 external PRESSURE = 0.5984343 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1588.68 direct lattice vectors reciprocal lattice vectors 20.018908027 0.000000000 -0.213306751 0.050003802 -0.060934317 0.004788933 10.009454013 8.205556823 -0.106653376 0.000000000 0.121868634 0.000000000 -0.927188863 0.000000000 9.681274057 0.001101730 0.000000000 0.103397704 length of vectors 20.020044414 12.943404010 9.725571786 0.078970280 0.121868634 0.103403574 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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19.33063 1.51689 6.77300 -0.019714 -0.030344 0.015616 19.78000 1.51689 2.48166 0.019714 -0.030344 -0.015616 9.77054 6.68867 2.58832 0.019714 0.030344 -0.015616 9.32117 6.68867 6.87965 -0.019714 0.030344 0.015616 3.78000 2.05995 3.14281 -0.007862 0.009919 0.001981 15.31171 2.05995 6.32515 0.007862 0.009919 -0.001981 25.32117 6.14560 6.21850 0.007862 -0.009919 -0.001981 13.78946 6.14560 3.03616 -0.007862 -0.009919 0.001981 22.81285 3.22131 2.57287 0.050326 0.005819 0.004161 16.29778 3.22131 6.68179 -0.050326 0.005819 -0.004161 6.28832 4.98425 6.78845 -0.050326 -0.005819 -0.004161 12.80340 4.98425 2.67952 0.050326 -0.005819 0.004161 13.18939 0.00000 7.69525 -0.021023 0.000000 0.022961 5.90233 0.00000 1.77272 0.021023 0.000000 -0.022961 12.26639 0.00000 9.00009 -0.013623 0.000000 0.023564 6.82533 0.00000 0.46788 0.013623 0.000000 -0.023564 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5986227407 eV energy without entropy= -676.5986227407 energy(sigma->0) = -676.59862274 d Force = 0.3210012E-02[ 0.281E-02, 0.361E-02] d Energy = 0.3185885E-02 0.241E-04 d Force =-0.6031008E+00[-0.600E+00,-0.606E+00] d Ewald =-0.1295572E+01 0.692E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003186 1 .order -0.003156 -0.003530 -0.002782 (g-gl).g = 0.227E-01 g.g = 0.264E-01 gl.gl = 0.137E-01 g(Force) = 0.253E-01 g(Stress)= 0.106E-02 ortho =-0.209E-03 gamma = 1.65697 trial = 0.13568 opt step = 0.54270 (harmonic = 0.64075) maximal distance =0.02691008 next E = -676.603772 (d E = -0.00834) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7434879E-02 (-0.7763324E+00) number of electron 559.9999974 magnetization augmentation part 35.1443685 magnetization free energy = -0.676591189136E+03 energy without entropy= -0.676591189136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1330414E-01 (-0.1635929E-01) number of electron 559.9999974 magnetization augmentation part 35.1279820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 0.9900 free energy = -0.676604493276E+03 energy without entropy= -0.676604493276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1001643E-02 (-0.2717613E-03) number of electron 559.9999974 magnetization augmentation part 35.1249833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5284 1.0187 2.0382 free energy = -0.676603491633E+03 energy without entropy= -0.676603491633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) : 0.3515689E-04 (-0.2324572E-03) number of electron 559.9999974 magnetization augmentation part 35.1275163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 2.2360 0.9904 0.9904 free energy = -0.676603456477E+03 energy without entropy= -0.676603456477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.2502791E-05 (-0.3494794E-04) number of electron 559.9999974 magnetization augmentation part 35.1278810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.3828 0.8014 1.1380 1.1380 free energy = -0.676603453974E+03 energy without entropy= -0.676603453974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.1760418E-06 (-0.9644362E-05) number of electron 559.9999974 magnetization augmentation part 35.1278810 magnetization free energy = -0.676603454150E+03 energy without entropy= -0.676603454150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8519 2 -35.8519 3 -35.4329 4 -35.4329 5 -35.3968 6 -35.3968 7 -35.3968 8 -35.3968 9 -39.5555 10 -40.2062 11 -39.4173 12 -39.4173 13 -39.3218 14 -39.3218 15 -39.3218 16 -39.3218 17 -95.2382 18 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------------------------------------------------------------------------------------- Total 0.1417158 -0.0834569 0.2731985 0.0000000 0.0000000 -0.0605926 in kB 0.1428510 -0.0841254 0.2753868 0.0000000 0.0000000 -0.0610780 external PRESSURE = 0.1113708 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.45 direct lattice vectors reciprocal lattice vectors 20.031272460 0.000000000 -0.216582511 0.049973803 -0.060947934 0.004796645 10.015636230 8.203723473 -0.108291256 0.000000000 0.121895869 0.000000000 -0.929335103 0.000000000 9.682269798 0.001117863 0.000000000 0.103388863 length of vectors 20.032443295 12.947037303 9.726767818 0.078962266 0.121895869 0.103394906 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6034541498 eV energy without entropy= -676.6034541498 energy(sigma->0) = -676.60345415 d Force = 0.4758112E-02[ 0.107E-02, 0.845E-02] d Energy = 0.4831409E-02-0.733E-04 d Force =-0.1776368E+01[-0.175E+01,-0.180E+01] d Ewald =-0.3847106E+01 0.207E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2218793E-02 (-0.1087242E+00) number of electron 559.9999970 magnetization augmentation part 35.1317981 magnetization free energy = -0.676605672767E+03 energy without entropy= -0.676605672767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1865606E-02 (-0.2418754E-02) number of electron 559.9999970 magnetization augmentation part 35.1259718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 1.0929 free energy = -0.676607538373E+03 energy without entropy= -0.676607538373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1912062E-03 (-0.5472479E-04) number of electron 559.9999970 magnetization augmentation part 35.1240054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 1.0273 1.9762 free energy = -0.676607347167E+03 energy without entropy= -0.676607347167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.8049268E-05 (-0.3271012E-04) number of electron 559.9999970 magnetization augmentation part 35.1249245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 2.3366 1.0450 1.0450 free energy = -0.676607339117E+03 energy without entropy= -0.676607339117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5891125E-06 (-0.5025591E-05) number of electron 559.9999970 magnetization augmentation part 35.1249245 magnetization free energy = -0.676607338528E+03 energy without entropy= -0.676607338528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8552 2 -35.8552 3 -35.4331 4 -35.4331 5 -35.3987 6 -35.3987 7 -35.3987 8 -35.3987 9 -39.5510 10 -40.2087 11 -39.4208 12 -39.4208 13 -39.3235 14 -39.3235 15 -39.3235 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------------------------------------------------------------------------------------- Total -0.2282106 -0.1976385 0.1470948 0.0000000 0.0000000 0.0663722 in kB -0.2299942 -0.1991831 0.1482444 0.0000000 0.0000000 0.0668909 external PRESSURE = -0.0936443 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.75 direct lattice vectors reciprocal lattice vectors 20.035785175 0.000000000 -0.217819825 0.049962874 -0.060953057 0.004799452 10.017892587 8.203034003 -0.108909912 0.000000000 0.121906114 0.000000000 -0.930136452 0.000000000 9.682832243 0.001123938 0.000000000 0.103383534 length of vectors 20.036969158 12.948351251 9.727404282 0.078959475 0.121906114 0.103389643 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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10.61365 6.40229 6.02975 -0.009288 -0.009369 0.002760 19.34066 1.51134 6.75993 -0.015701 0.013267 -0.003137 19.80078 1.51134 2.48727 0.015701 0.013267 0.003137 9.78289 6.69169 2.59617 0.015701 -0.013267 0.003137 9.32276 6.69169 6.86884 -0.015701 -0.013267 -0.003137 3.78263 2.06094 3.13732 0.004397 -0.013833 0.006456 15.32302 2.06094 6.32770 -0.004397 -0.013833 -0.006456 25.34092 6.14210 6.21879 -0.004397 0.013833 -0.006456 13.80052 6.14210 3.02841 0.004397 0.013833 0.006456 22.83527 3.22247 2.56594 0.011953 0.023404 -0.014236 16.30617 3.22247 6.68125 -0.011953 0.023404 0.014236 6.28827 4.98057 6.79016 -0.011953 -0.023404 0.014236 12.81738 4.98057 2.67485 0.011953 -0.023404 -0.014236 13.20191 -0.00000 7.70073 -0.013602 -0.000000 0.009648 5.90374 -0.00000 1.76428 0.013602 -0.000000 -0.009648 12.27616 -0.00000 9.00299 -0.019879 -0.000000 -0.035794 6.82949 -0.00000 0.46202 0.019879 -0.000000 0.035794 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6073385284 eV energy without entropy= -676.6073385284 energy(sigma->0) = -676.60733853 d Force = 0.3873490E-02[ 0.292E-02, 0.483E-02] d Energy = 0.3884379E-02-0.109E-04 d Force = 0.1447016E+01[ 0.145E+01, 0.145E+01] d Ewald = 0.5598942E+00 0.887E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003884 1 .order -0.003886 -0.004891 -0.002881 (g-gl).g = 0.171E-01 g.g = 0.206E-01 gl.gl = 0.264E-01 g(Force) = 0.205E-01 g(Stress)= 0.405E-04 ortho = 0.300E-02 gamma = 0.64892 trial = 0.21708 opt step = 0.52837 (harmonic = 0.52837) maximal distance =0.01694496 next E = -676.609406 (d E = -0.00595) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1363431E-02 (-0.2232380E+00) number of electron 559.9999965 magnetization augmentation part 35.1307208 magnetization free energy = -0.676605975687E+03 energy without entropy= -0.676605975687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3811988E-02 (-0.4942919E-02) number of electron 559.9999965 magnetization augmentation part 35.1223527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 1.0875 free energy = -0.676609787674E+03 energy without entropy= -0.676609787674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4071872E-03 (-0.1109007E-03) number of electron 559.9999965 magnetization augmentation part 35.1194992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 1.0266 1.9797 free energy = -0.676609380487E+03 energy without entropy= -0.676609380487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.2124656E-04 (-0.6825850E-04) number of electron 559.9999965 magnetization augmentation part 35.1207973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 2.3425 1.0452 1.0452 free energy = -0.676609359240E+03 energy without entropy= -0.676609359240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) : 0.4491521E-06 (-0.1064478E-04) number of electron 559.9999965 magnetization augmentation part 35.1213979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 2.4192 1.1395 1.1395 0.7793 free energy = -0.676609358791E+03 energy without entropy= -0.676609358791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4402 total energy-change (2. order) : 0.1244007E-05 (-0.1677070E-05) number of electron 559.9999965 magnetization augmentation part 35.1213979 magnetization free energy = -0.676609357547E+03 energy without entropy= -0.676609357547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8581 2 -35.8581 3 -35.4323 4 -35.4323 5 -35.4009 6 -35.4009 7 -35.4009 8 -35.4009 9 -39.5450 10 -40.2132 11 -39.4246 12 -39.4246 13 -39.3272 14 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------------------------------------------------------------------------------------- Total -0.8283025 -0.3938134 -0.0958676 0.0000000 0.0000000 0.2554207 in kB -0.8345456 -0.3967817 -0.0965902 0.0000000 0.0000000 0.2573458 external PRESSURE = -0.4426392 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.19 direct lattice vectors reciprocal lattice vectors 20.042256356 0.000000000 -0.219594119 0.049947211 -0.060960405 0.004803475 10.021128178 8.202045310 -0.109797059 0.000000000 0.121920809 0.000000000 -0.931285578 0.000000000 9.683638783 0.001132644 0.000000000 0.103375894 length of vectors 20.043459318 12.950236007 9.728317064 0.078955483 0.121920809 0.103382099 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.83133 -0.00000 0.46027 0.018573 0.000000 0.031549 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6093575472 eV energy without entropy= -676.6093575472 energy(sigma->0) = -676.60935755 d Force = 0.2169751E-02[ 0.157E-03, 0.418E-02] d Energy = 0.2019019E-02 0.151E-03 d Force = 0.2075514E+01[ 0.208E+01, 0.208E+01] d Ewald = 0.8028516E+00 0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1039011E-02 (-0.1182947E+00) number of electron 559.9999963 magnetization augmentation part 35.1246536 magnetization free energy = -0.676610397802E+03 energy without entropy= -0.676610397802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2066934E-02 (-0.2464933E-02) number of electron 559.9999963 magnetization augmentation part 35.1217468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9478 0.9478 free energy = -0.676612464736E+03 energy without entropy= -0.676612464736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1646825E-03 (-0.4334507E-04) number of electron 559.9999963 magnetization augmentation part 35.1219542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 0.9979 1.8873 free energy = -0.676612300054E+03 energy without entropy= -0.676612300054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.4965128E-05 (-0.3625977E-04) number of electron 559.9999963 magnetization augmentation part 35.1229102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.1848 0.9818 0.9818 free energy = -0.676612295089E+03 energy without entropy= -0.676612295089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.6683913E-06 (-0.5633414E-05) number of electron 559.9999963 magnetization augmentation part 35.1229102 magnetization free energy = -0.676612295757E+03 energy without entropy= -0.676612295757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.010314 0.003460 18.51973 1.80023 3.32484 0.008712 0.010314 -0.003460 8.49718 6.40078 3.43500 0.008712 -0.010314 -0.003460 10.61617 6.40078 6.02877 -0.008712 -0.010314 0.003460 19.34533 1.50821 6.75213 -0.037117 -0.008575 0.014202 19.81313 1.50821 2.49133 0.037117 -0.008575 -0.014202 9.79058 6.69280 2.60148 0.037117 0.008575 -0.014202 9.32277 6.69280 6.86229 -0.037117 0.008575 0.014202 3.78423 2.06100 3.13423 0.006352 -0.012169 0.008613 15.32912 2.06100 6.32955 -0.006352 -0.012169 -0.008613 25.35167 6.14002 6.21939 -0.006352 0.012169 -0.008613 13.80678 6.14002 3.02407 0.006352 0.012169 0.008613 22.84834 3.22379 2.56160 -0.014357 0.029268 -0.029980 16.31012 3.22379 6.68186 0.014357 0.029268 0.029980 6.28756 4.97722 6.79202 0.014357 -0.029268 0.029980 12.82578 4.97722 2.67176 -0.014357 -0.029268 -0.029980 13.20864 -0.00000 7.70496 0.024075 0.000000 -0.004809 5.90470 -0.00000 1.75881 -0.024075 0.000000 0.004809 12.28104 -0.00000 9.00414 -0.016911 0.000000 0.009543 6.83231 -0.00000 0.45963 0.016911 0.000000 -0.009543 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6122957572 eV energy without entropy= -676.6122957572 energy(sigma->0) = -676.61229576 d Force = 0.3006967E-02[ 0.245E-02, 0.356E-02] d Energy = 0.2938210E-02 0.688E-04 d Force =-0.6244157E+00[-0.619E+00,-0.630E+00] d Ewald =-0.6895708E+00 0.652E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002938 1 .order -0.002932 -0.003474 -0.002389 (g-gl).g = 0.162E-01 g.g = 0.127E-01 gl.gl = 0.206E-01 g(Force) = 0.124E-01 g(Stress)= 0.364E-03 ortho =-0.368E-03 gamma = 0.78835 trial = 0.27934 opt step = 0.89448 (harmonic = 0.89448) maximal distance =0.02264013 next E = -676.614920 (d E = -0.00556) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6656834E-02 (-0.5726234E+00) number of electron 559.9999960 magnetization augmentation part 35.1293207 magnetization free energy = -0.676605638255E+03 energy without entropy= -0.676605638255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.9928803E-02 (-0.1182779E-01) number of electron 559.9999960 magnetization augmentation part 35.1231075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.676615567058E+03 energy without entropy= -0.676615567058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.7907726E-03 (-0.2074779E-03) number of electron 559.9999960 magnetization augmentation part 35.1231891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 0.9974 1.8930 free energy = -0.676614776286E+03 energy without entropy= -0.676614776286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) : 0.1529665E-04 (-0.1730980E-03) number of electron 559.9999960 magnetization augmentation part 35.1251332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.1881 0.9856 0.9856 free energy = -0.676614760989E+03 energy without entropy= -0.676614760989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) :-0.5771333E-05 (-0.2712131E-04) number of electron 559.9999960 magnetization augmentation part 35.1245485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 2.4032 1.0916 1.0916 0.7906 free energy = -0.676614766760E+03 energy without entropy= -0.676614766760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.4356421E-05 (-0.5264551E-05) number of electron 559.9999960 magnetization augmentation part 35.1245485 magnetization free energy = -0.676614771117E+03 energy without entropy= -0.676614771117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.45822 0.013655 0.000000 -0.100871 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6147711169 eV energy without entropy= -676.6147711169 energy(sigma->0) = -676.61477112 d Force = 0.2494428E-02[-0.405E-03, 0.539E-02] d Energy = 0.2475360E-02 0.191E-04 d Force =-0.1340520E+01[-0.132E+01,-0.137E+01] d Ewald =-0.1481424E+01 0.141E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.8494694E-03 (-0.1346870E+00) number of electron 559.9999958 magnetization augmentation part 35.1256775 magnetization free energy = -0.676615616230E+03 energy without entropy= -0.676615616230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2469894E-02 (-0.2837680E-02) number of electron 559.9999958 magnetization augmentation part 35.1237853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 0.9977 free energy = -0.676618086124E+03 energy without entropy= -0.676618086124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1838315E-03 (-0.4527285E-04) number of electron 559.9999958 magnetization augmentation part 35.1254342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 1.0232 2.0486 free energy = -0.676617902292E+03 energy without entropy= -0.676617902292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1396998E-05 (-0.3888695E-04) number of electron 559.9999958 magnetization augmentation part 35.1264940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.3102 1.0000 1.0000 free energy = -0.676617903689E+03 energy without entropy= -0.676617903689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.8387142E-06 (-0.6119416E-05) number of electron 559.9999958 magnetization augmentation part 35.1264940 magnetization free energy = -0.676617904528E+03 energy without entropy= -0.676617904528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-0.017715 -0.011782 18.52985 1.79976 3.32361 -0.037868 -0.017715 0.011782 8.50302 6.39767 3.43491 -0.037868 0.017715 0.011782 10.61740 6.39767 6.02810 0.037868 0.017715 -0.011782 19.34687 1.50361 6.74313 -0.042350 -0.019908 0.014828 19.82721 1.50361 2.49727 0.042350 -0.019908 -0.014828 9.80038 6.69382 2.60857 0.042350 0.019908 -0.014828 9.32004 6.69382 6.85443 -0.042350 0.019908 0.014828 3.78602 2.06043 3.13057 0.006745 -0.007867 0.011675 15.33439 2.06043 6.33244 -0.006745 -0.007867 -0.011675 25.36122 6.13700 6.22113 -0.006745 0.007867 -0.011675 13.81286 6.13700 3.01927 0.006745 0.007867 0.011675 22.86094 3.22626 2.55586 0.021067 0.016929 -0.009504 16.31314 3.22626 6.68454 -0.021067 0.016929 0.009504 6.28631 4.97116 6.79584 -0.021067 -0.016929 0.009504 12.83411 4.97116 2.66717 0.021067 -0.016929 -0.009504 13.21632 -0.00000 7.71104 0.021907 0.000000 -0.008080 5.90409 -0.00000 1.75196 -0.021907 0.000000 0.008080 12.28502 -0.00000 9.00645 -0.015029 0.000000 0.052880 6.83540 -0.00000 0.45656 0.015029 0.000000 -0.052880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6179045281 eV energy without entropy= -676.6179045281 energy(sigma->0) = -676.61790453 d Force = 0.3052413E-02[ 0.223E-02, 0.387E-02] d Energy = 0.3133411E-02-0.810E-04 d Force =-0.2093833E+01[-0.209E+01,-0.209E+01] d Ewald =-0.1816927E+01-0.277E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003133 1 .order -0.003104 -0.003891 -0.002317 (g-gl).g = 0.171E-01 g.g = 0.193E-01 gl.gl = 0.127E-01 g(Force) = 0.192E-01 g(Stress)= 0.123E-03 ortho =-0.679E-03 gamma = 1.34658 trial = 0.21144 opt step = 0.52279 (harmonic = 0.52279) maximal distance =0.01748124 next E = -676.619581 (d E = -0.00481) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.3260912E-02 (-0.2915727E+00) number of electron 559.9999955 magnetization augmentation part 35.1274628 magnetization free energy = -0.676614642777E+03 energy without entropy= -0.676614642777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.5306991E-02 (-0.6112262E-02) number of electron 559.9999955 magnetization augmentation part 35.1246273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9906 0.9906 free energy = -0.676619949768E+03 energy without entropy= -0.676619949768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4052909E-03 (-0.9659843E-04) number of electron 559.9999955 magnetization augmentation part 35.1269013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 1.0223 2.0492 free energy = -0.676619544477E+03 energy without entropy= -0.676619544477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1303619E-05 (-0.8595291E-04) number of electron 559.9999955 magnetization augmentation part 35.1284442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.3045 0.9986 0.9986 free energy = -0.676619545781E+03 energy without entropy= -0.676619545781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.2193847E-05 (-0.1353050E-04) number of electron 559.9999955 magnetization augmentation part 35.1275810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.4752 0.8245 1.1300 1.1300 free energy = -0.676619547975E+03 energy without entropy= -0.676619547975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.6955743E-06 (-0.2499220E-05) number of electron 559.9999955 magnetization augmentation part 35.1275810 magnetization free energy = -0.676619548670E+03 energy without entropy= -0.676619548670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-0.017449 6.83676 -0.00000 0.45411 0.016959 -0.000000 0.017449 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6195486703 eV energy without entropy= -676.6195486703 energy(sigma->0) = -676.61954867 d Force = 0.1431422E-02[-0.427E-03, 0.329E-02] d Energy = 0.1644142E-02-0.213E-03 d Force =-0.3087234E+01[-0.309E+01,-0.309E+01] d Ewald =-0.2677508E+01-0.410E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1183324E-02 (-0.1186255E+00) number of electron 559.9999953 magnetization augmentation part 35.1285824 magnetization free energy = -0.676620731298E+03 energy without entropy= -0.676620731298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2140742E-02 (-0.2511898E-02) number of electron 559.9999953 magnetization augmentation part 35.1271040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.676622872041E+03 energy without entropy= -0.676622872041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) : 0.1833022E-03 (-0.3986217E-04) number of electron 559.9999953 magnetization augmentation part 35.1279436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 1.0438 1.9575 free energy = -0.676622688739E+03 energy without entropy= -0.676622688739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.2136951E-04 (-0.3449676E-04) number of electron 559.9999953 magnetization augmentation part 35.1287290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.2506 0.9940 0.9940 free energy = -0.676622667369E+03 energy without entropy= -0.676622667369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3480985E-05 (-0.5518458E-05) number of electron 559.9999953 magnetization augmentation part 35.1287290 magnetization free energy = -0.676622670850E+03 energy without entropy= -0.676622670850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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5.91575 -0.016523 0.001331 0.012027 18.53622 1.79869 3.32348 0.016523 0.001331 -0.012027 8.50629 6.39510 3.43547 0.016523 -0.001331 -0.012027 10.61940 6.39510 6.02773 -0.016523 -0.001331 0.012027 19.34676 1.49946 6.73751 -0.025917 0.000400 -0.005859 19.83879 1.49946 2.50172 0.025917 0.000400 0.005859 9.80885 6.69433 2.61371 0.025917 -0.000400 0.005859 9.31683 6.69433 6.84949 -0.025917 -0.000400 -0.005859 3.78758 2.05956 3.12842 0.001098 0.003290 0.011323 15.33811 2.05956 6.33479 -0.001098 0.003290 -0.011323 25.36804 6.13423 6.22280 -0.001098 -0.003290 -0.011323 13.81751 6.13423 3.01643 0.001098 -0.003290 0.011323 22.87081 3.22819 2.55185 0.012876 0.009747 -0.012230 16.31474 3.22819 6.68738 -0.012876 0.009747 0.012230 6.28480 4.96559 6.79937 -0.012876 -0.009747 0.012230 12.84088 4.96559 2.66384 0.012876 -0.009747 -0.012230 13.22268 -0.00000 7.71589 -0.009534 -0.000000 -0.005830 5.90300 -0.00000 1.74731 0.009534 -0.000000 0.005830 12.28759 -0.00000 9.01020 -0.016649 -0.000000 -0.034333 6.83809 -0.00000 0.45300 0.016649 -0.000000 0.034333 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6226708501 eV energy without entropy= -676.6226708501 energy(sigma->0) = -676.62267085 d Force = 0.2926400E-02[ 0.242E-02, 0.343E-02] d Energy = 0.3122180E-02-0.196E-03 d Force =-0.1581638E+00[-0.157E+00,-0.159E+00] d Ewald = 0.1775022E+00-0.336E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003122 1 .order -0.003116 -0.003662 -0.002571 (g-gl).g = 0.130E-01 g.g = 0.138E-01 gl.gl = 0.193E-01 g(Force) = 0.135E-01 g(Stress)= 0.304E-03 ortho =-0.579E-03 gamma = 0.67295 trial = 0.27371 opt step = 0.91847 (harmonic = 0.91847) maximal distance =0.01936603 next E = -676.625693 (d E = -0.00614) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7611162E-02 (-0.6575030E+00) number of electron 559.9999945 magnetization augmentation part 35.1311992 magnetization free energy = -0.676615056208E+03 energy without entropy= -0.676615056208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1171328E-01 (-0.1376768E-01) number of electron 559.9999945 magnetization augmentation part 35.1280604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 0.9888 free energy = -0.676626769486E+03 energy without entropy= -0.676626769486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.1019884E-02 (-0.2179879E-03) number of electron 559.9999945 magnetization augmentation part 35.1295922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 1.0454 1.9651 free energy = -0.676625749601E+03 energy without entropy= -0.676625749601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.1159076E-03 (-0.1903603E-03) number of electron 559.9999945 magnetization augmentation part 35.1312534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 2.2530 0.9980 0.9980 free energy = -0.676625633694E+03 energy without entropy= -0.676625633694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2092525E-04 (-0.3038364E-04) number of electron 559.9999945 magnetization augmentation part 35.1305562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.4209 1.1246 1.1246 0.8363 free energy = -0.676625654619E+03 energy without entropy= -0.676625654619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.8581337E-06 (-0.4863246E-05) number of electron 559.9999945 magnetization augmentation part 35.1305562 magnetization free energy = -0.676625655477E+03 energy without entropy= -0.676625655477E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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6.84124 -0.00000 0.45039 0.015817 -0.000000 0.075224 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6256554769 eV energy without entropy= -676.6256554769 energy(sigma->0) = -676.62565548 d Force = 0.2830673E-02[-0.395E-04, 0.570E-02] d Energy = 0.2984627E-02-0.154E-03 d Force =-0.3634596E+00[-0.356E+00,-0.371E+00] d Ewald = 0.4291816E+00-0.793E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.1432754E-02 (-0.6983610E-01) number of electron 559.9999944 magnetization augmentation part 35.1313332 magnetization free energy = -0.676627087373E+03 energy without entropy= -0.676627087373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1236542E-02 (-0.1462966E-02) number of electron 559.9999944 magnetization augmentation part 35.1300045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 0.9597 free energy = -0.676628323915E+03 energy without entropy= -0.676628323915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.9590412E-04 (-0.2450468E-04) number of electron 559.9999944 magnetization augmentation part 35.1300196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 1.0268 1.9060 free energy = -0.676628228010E+03 energy without entropy= -0.676628228010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.9043673E-05 (-0.1855602E-04) number of electron 559.9999944 magnetization augmentation part 35.1304868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 2.2239 0.9832 0.9832 free energy = -0.676628218967E+03 energy without entropy= -0.676628218967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.1771274E-05 (-0.2957090E-05) number of electron 559.9999944 magnetization augmentation part 35.1304868 magnetization free energy = -0.676628220738E+03 energy without entropy= -0.676628220738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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5.91634 -0.071793 0.013914 0.037517 18.54488 1.79713 3.32435 0.071793 0.013914 -0.037517 8.51082 6.39135 3.43668 0.071793 -0.013914 -0.037517 10.62244 6.39135 6.02867 -0.071793 -0.013914 0.037517 19.34709 1.49437 6.73258 -0.001315 0.022650 -0.034549 19.85429 1.49437 2.50810 0.001315 0.022650 0.034549 9.82023 6.69412 2.62043 0.001315 -0.022650 0.034549 9.31303 6.69412 6.84491 -0.001315 -0.022650 -0.034549 3.78979 2.05837 3.12681 -0.006441 0.003530 0.007383 15.34347 2.05837 6.33853 0.006441 0.003530 -0.007383 25.37753 6.13011 6.22620 0.006441 -0.003530 -0.007383 13.82385 6.13011 3.01448 -0.006441 -0.003530 0.007383 22.88417 3.23032 2.54825 -0.014258 0.002019 -0.024489 16.31721 3.23032 6.69244 0.014258 0.002019 0.024489 6.28314 4.95816 6.80477 0.014258 -0.002019 0.024489 12.85011 4.95816 2.66058 -0.014258 -0.002019 -0.024489 13.23111 -0.00000 7.72269 -0.059523 -0.000000 0.006385 5.90215 -0.00000 1.74265 0.059523 -0.000000 -0.006385 12.29113 -0.00000 9.01524 -0.012912 -0.000000 -0.058876 6.84213 -0.00000 0.45010 0.012912 -0.000000 0.058876 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6282207380 eV energy without entropy= -676.6282207380 energy(sigma->0) = -676.62822074 d Force = 0.2502332E-02[ 0.226E-02, 0.275E-02] d Energy = 0.2565261E-02-0.629E-04 d Force = 0.1554403E+01[ 0.156E+01, 0.155E+01] d Ewald = 0.1623393E+01-0.690E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002565 1 .order -0.002549 -0.002787 -0.002310 (g-gl).g = 0.259E-01 g.g = 0.259E-01 gl.gl = 0.138E-01 g(Force) = 0.251E-01 g(Stress)= 0.794E-03 ortho =-0.289E-03 gamma = 1.87921 trial = 0.10975 opt step = 0.43901 (harmonic = 0.64048) maximal distance =0.01795366 next E = -676.633789 (d E = -0.00813) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5146764E-02 (-0.6268874E+00) number of electron 559.9999944 magnetization augmentation part 35.1332932 magnetization free energy = -0.676623072203E+03 energy without entropy= -0.676623072203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1081755E-01 (-0.1288573E-01) number of electron 559.9999944 magnetization augmentation part 35.1296501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 0.9579 free energy = -0.676633889758E+03 energy without entropy= -0.676633889758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8891801E-03 (-0.2150460E-03) number of electron 559.9999944 magnetization augmentation part 35.1291376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 1.0298 1.9013 free energy = -0.676633000578E+03 energy without entropy= -0.676633000578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.9728704E-04 (-0.1673086E-03) number of electron 559.9999944 magnetization augmentation part 35.1303556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.2229 0.9841 0.9841 free energy = -0.676632903290E+03 energy without entropy= -0.676632903290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1712120E-04 (-0.2721948E-04) number of electron 559.9999944 magnetization augmentation part 35.1299393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 2.3791 0.7990 1.1092 1.1092 free energy = -0.676632920412E+03 energy without entropy= -0.676632920412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.2154346E-05 (-0.5565509E-05) number of electron 559.9999944 magnetization augmentation part 35.1299393 magnetization free energy = -0.676632922566E+03 energy without entropy= -0.676632922566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10333.45248 10238.61643 0.06279 0.00307 11.06149 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.4962649 -0.2510591 0.5398922 0.0000000 0.0000000 0.1856306 in kB -0.4998348 -0.2528651 0.5437759 0.0000000 0.0000000 0.1869659 external PRESSURE = -0.0696413 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.73 direct lattice vectors reciprocal lattice vectors 20.072711573 0.000000000 -0.224306196 0.049872632 -0.061089518 0.004810158 10.036355786 8.184710126 -0.112153098 0.000000000 0.122179037 0.000000000 -0.934875242 0.000000000 9.692964707 0.001154109 0.000000000 0.103278922 length of vectors 20.073964809 12.951080867 9.737944164 0.079008520 0.122179037 0.103285370 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.00000 0.44924 0.004497 0.000000 0.010512 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6329225660 eV energy without entropy= -676.6329225660 energy(sigma->0) = -676.63292257 d Force = 0.4488346E-02[ 0.220E-02, 0.677E-02] d Energy = 0.4701828E-02-0.213E-03 d Force = 0.4683574E+01[ 0.470E+01, 0.467E+01] d Ewald = 0.4895633E+01-0.212E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4326034E-01 (-0.2505632E+01) number of electron 559.9999961 magnetization augmentation part 35.1356665 magnetization free energy = -0.676589660068E+03 energy without entropy= -0.676589660068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.4280098E-01 (-0.5088728E-01) number of electron 559.9999961 magnetization augmentation part 35.1295371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 0.9578 free energy = -0.676632461049E+03 energy without entropy= -0.676632461049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3515782E-02 (-0.8590915E-03) number of electron 559.9999961 magnetization augmentation part 35.1269155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 1.0330 1.8987 free energy = -0.676628945267E+03 energy without entropy= -0.676628945267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.4458680E-03 (-0.6550068E-03) number of electron 559.9999961 magnetization augmentation part 35.1287963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.2301 0.9835 0.9835 free energy = -0.676628499399E+03 energy without entropy= -0.676628499399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.7643849E-04 (-0.1077979E-03) number of electron 559.9999961 magnetization augmentation part 35.1280730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.3834 0.8008 1.1125 1.1125 free energy = -0.676628575837E+03 energy without entropy= -0.676628575837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.8062780E-05 (-0.2266956E-04) number of electron 559.9999961 magnetization augmentation part 35.1279761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 2.4086 1.1489 1.1489 0.9501 0.9501 free energy = -0.676628583900E+03 energy without entropy= -0.676628583900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.9138668E-05 (-0.2975392E-05) number of electron 559.9999961 magnetization augmentation part 35.1279761 magnetization free energy = -0.676628574761E+03 energy without entropy= -0.676628574761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8908 2 -35.8908 3 -35.4479 4 -35.4479 5 -35.4226 6 -35.4226 7 -35.4226 8 -35.4226 9 -39.5083 10 -40.2920 11 -39.4353 12 -39.4353 13 -39.3214 14 -39.3214 15 -39.3214 16 -39.3214 17 -95.2622 18 -95.2622 19 -95.2622 20 -95.2622 21 -95.0670 22 -95.0670 23 -95.0670 24 -95.0670 25 -94.0721 26 -94.0721 27 -93.8778 28 -93.8778 29 -93.4501 30 -93.4501 31 -93.4501 32 -93.4501 33 -74.5837 34 -74.5837 35 -74.5837 36 -74.5837 37 -74.6576 38 -74.6576 39 -74.6576 40 -74.6576 41 -74.7645 42 -74.7645 43 -74.7645 44 -74.7645 45 -74.9457 46 -74.9457 47 -74.9457 48 -74.9457 49 -74.7825 50 -74.7825 51 -74.7825 52 -74.7825 53 -74.6854 54 -74.6854 55 -74.6854 56 -74.6854 57 -74.8421 58 -74.8421 59 -74.8421 60 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6.82035 -0.002042 0.027646 -0.001505 12.86733 4.94193 2.65494 0.002042 0.027646 0.001505 13.24547 -0.00000 7.74175 -0.034765 -0.000000 0.012279 5.90152 -0.00000 1.73354 0.034765 -0.000000 -0.012279 12.29688 -0.00000 9.02777 0.011519 -0.000000 0.086352 6.85012 -0.00000 0.44751 -0.011519 -0.000000 -0.086352 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6285747613 eV energy without entropy= -676.6285747613 energy(sigma->0) = -676.62857476 d Force =-0.4764030E-02[-0.139E-01, 0.441E-02] d Energy =-0.4347805E-02-0.416E-03 d Force = 0.9459985E+01[ 0.953E+01, 0.939E+01] d Ewald = 0.9905630E+01-0.446E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1713727E-01 (-0.1360282E+01) number of electron 559.9999947 magnetization augmentation part 35.1264880 magnetization free energy = -0.676611446632E+03 energy without entropy= -0.676611446632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.2439101E-01 (-0.2914533E-01) number of electron 559.9999947 magnetization augmentation part 35.1336056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 0.9453 free energy = -0.676635837647E+03 energy without entropy= -0.676635837647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2068875E-02 (-0.4977136E-03) number of electron 559.9999947 magnetization augmentation part 35.1313540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 1.0238 1.8506 free energy = -0.676633768772E+03 energy without entropy= -0.676633768772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.2394770E-03 (-0.3830595E-03) number of electron 559.9999947 magnetization augmentation part 35.1287551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.1889 0.9858 0.9858 free energy = -0.676633529295E+03 energy without entropy= -0.676633529295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.3957142E-04 (-0.6052973E-04) number of electron 559.9999947 magnetization augmentation part 35.1294918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.3613 0.8067 1.0913 1.0913 free energy = -0.676633568867E+03 energy without entropy= -0.676633568867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.1011924E-04 (-0.1151170E-04) number of electron 559.9999947 magnetization augmentation part 35.1294456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.3916 1.1061 1.1061 0.9962 0.9962 free energy = -0.676633578986E+03 energy without entropy= -0.676633578986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) : 0.3734000E-05 (-0.1380934E-05) number of electron 559.9999947 magnetization augmentation part 35.1294456 magnetization free energy = -0.676633575252E+03 energy without entropy= -0.676633575252E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8837 2 -35.8837 3 -35.4438 4 -35.4438 5 -35.4173 6 -35.4173 7 -35.4173 8 -35.4173 9 -39.5140 10 -40.2771 11 -39.4329 12 -39.4329 13 -39.3258 14 -39.3258 15 -39.3258 16 -39.3258 17 -95.2557 18 -95.2557 19 -95.2557 20 -95.2557 21 -95.0631 22 -95.0631 23 -95.0631 24 -95.0631 25 -94.0647 26 -94.0647 27 -93.8748 28 -93.8748 29 -93.4517 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external PRESSURE = -0.1465438 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.80 direct lattice vectors reciprocal lattice vectors 20.075114269 0.000000000 -0.224121145 0.049866603 -0.061104257 0.004808835 10.037557135 8.182735942 -0.112060573 0.000000000 0.122208514 0.000000000 -0.934880474 0.000000000 9.694514066 0.001152833 0.000000000 0.103262294 length of vectors 20.076365289 12.950763618 9.739486869 0.079016032 0.122208514 0.103268729 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.107E-04 0.631E+02 0.137E+03 -.446E-11 -.633E+02 0.109E+01 0.000E+00 0.147E+00 -.235E-02 0.126E-06 -.116E-02 0.138E+03 0.107E-04 -.631E+02 -.137E+03 0.444E-11 0.633E+02 -.109E+01 0.000E+00 -.147E+00 0.235E-02 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-0.018281 -0.050926 3.79195 2.05718 3.12590 -0.012078 -0.002076 0.005475 15.34828 2.05718 6.34450 0.012078 -0.002076 -0.005475 25.38584 6.12555 6.23244 0.012078 0.002076 -0.005475 13.82951 6.12555 3.01384 -0.012078 0.002076 0.005475 22.89641 3.23282 2.54565 -0.006905 -0.012828 -0.011697 16.31894 3.23282 6.70062 0.006905 -0.012828 0.011697 6.28138 4.94992 6.81268 0.006905 0.012828 0.011697 12.85885 4.94992 2.65771 -0.006905 0.012828 -0.011697 13.23840 -0.00000 7.73237 -0.047181 0.000000 0.009489 5.90183 -0.00000 1.73802 0.047181 0.000000 -0.009489 12.29405 -0.00000 9.02161 -0.000330 0.000000 0.014454 6.84619 -0.00000 0.44879 0.000330 0.000000 -0.014454 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6335752518 eV energy without entropy= -676.6335752518 energy(sigma->0) = -676.63357525 d Force = 0.5297901E-02[ 0.299E-03, 0.103E-01] d Energy = 0.5000490E-02 0.297E-03 d Force =-0.7012479E+01[-0.698E+01,-0.705E+01] d Ewald =-0.7336019E+01 0.324E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.9748287E-03 (-0.1193088E+00) number of electron 559.9999951 magnetization augmentation part 35.1285074 magnetization free energy = -0.676634553815E+03 energy without entropy= -0.676634553815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.2066541E-02 (-0.2512903E-02) number of electron 559.9999951 magnetization augmentation part 35.1281133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 0.9649 free energy = -0.676636620356E+03 energy without entropy= -0.676636620356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.1965942E-03 (-0.4688252E-04) number of electron 559.9999951 magnetization augmentation part 35.1285329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 1.0681 1.8153 free energy = -0.676636423761E+03 energy without entropy= -0.676636423761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2726616E-04 (-0.3243209E-04) number of electron 559.9999951 magnetization augmentation part 35.1287415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 2.2077 0.9968 0.9968 free energy = -0.676636396495E+03 energy without entropy= -0.676636396495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.3385037E-05 (-0.5348465E-05) number of electron 559.9999951 magnetization augmentation part 35.1287415 magnetization free energy = -0.676636399880E+03 energy without entropy= -0.676636399880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8828 2 -35.8828 3 -35.4414 4 -35.4414 5 -35.4158 6 -35.4158 7 -35.4158 8 -35.4158 9 -39.5143 10 -40.2777 11 -39.4291 12 -39.4291 13 -39.3301 14 -39.3301 15 -39.3301 16 -39.3301 17 -95.2599 18 -95.2599 19 -95.2599 20 -95.2599 21 -95.0627 22 -95.0627 23 -95.0627 24 -95.0627 25 -94.0629 26 -94.0629 27 -93.8796 28 -93.8796 29 -93.4484 30 -93.4484 31 -93.4484 32 -93.4484 33 -74.6159 34 -74.6159 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2.05677 6.34632 0.011722 0.004597 -0.006853 25.38752 6.12414 6.23438 0.011722 -0.004597 -0.006853 13.83054 6.12414 3.01386 -0.011722 -0.004597 0.006853 22.89903 3.23327 2.54501 0.007291 -0.016914 -0.002737 16.31903 3.23327 6.70324 -0.007291 -0.016914 0.002737 6.28081 4.94764 6.81518 -0.007291 0.016914 0.002737 12.86081 4.94764 2.65695 0.007291 0.016914 -0.002737 13.23957 -0.00000 7.73539 -0.011723 0.000000 0.000545 5.90206 -0.00000 1.73674 0.011723 0.000000 -0.000545 12.29453 -0.00000 9.02380 0.004564 0.000000 0.012759 6.84710 -0.00000 0.44833 -0.004564 0.000000 -0.012759 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6363998803 eV energy without entropy= -676.6363998803 energy(sigma->0) = -676.63639988 d Force = 0.2682579E-02[ 0.195E-02, 0.342E-02] d Energy = 0.2824629E-02-0.142E-03 d Force = 0.1933154E+01[ 0.193E+01, 0.193E+01] d Ewald = 0.2220517E+01-0.287E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002825 1 .order -0.002825 -0.003536 -0.002114 (g-gl).g = 0.170E-01 g.g = 0.168E-01 gl.gl = 0.259E-01 g(Force) = 0.167E-01 g(Stress)= 0.160E-03 ortho = 0.200E-04 gamma = 0.65366 trial = 0.21007 opt step = 0.52216 (harmonic = 0.52216) maximal distance =0.01601311 next E = -676.637970 (d E = -0.00439) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2595404E-02 (-0.2635621E+00) number of electron 559.9999956 magnetization augmentation part 35.1272300 magnetization free energy = -0.676633801091E+03 energy without entropy= -0.676633801091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.4615261E-02 (-0.5577792E-02) number of electron 559.9999956 magnetization augmentation part 35.1267044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 0.9678 free energy = -0.676638416352E+03 energy without entropy= -0.676638416352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.4176305E-03 (-0.1032483E-03) number of electron 559.9999956 magnetization augmentation part 35.1272308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 1.0665 1.8181 free energy = -0.676637998722E+03 energy without entropy= -0.676637998722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5249894E-04 (-0.7084180E-04) number of electron 559.9999956 magnetization augmentation part 35.1275132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.2119 0.9963 0.9963 free energy = -0.676637946223E+03 energy without entropy= -0.676637946223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) :-0.8126655E-05 (-0.1174227E-04) number of electron 559.9999956 magnetization augmentation part 35.1274868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.4465 1.1015 1.1015 0.7975 free energy = -0.676637954350E+03 energy without entropy= -0.676637954350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4681 total energy-change (2. order) :-0.1357286E-05 (-0.1982122E-05) number of electron 559.9999956 magnetization augmentation part 35.1274868 magnetization free energy = -0.676637955707E+03 energy without entropy= -0.676637955707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8823 2 -35.8823 3 -35.4379 4 -35.4379 5 -35.4141 6 -35.4141 7 -35.4141 8 -35.4141 9 -39.5148 10 -40.2773 11 -39.4239 12 -39.4239 13 -39.3364 14 -39.3364 15 -39.3364 16 -39.3364 17 -95.2659 18 -95.2659 19 -95.2659 20 -95.2659 21 -95.0622 22 -95.0622 23 -95.0622 24 -95.0622 25 -94.0599 26 -94.0599 27 -93.8867 28 -93.8867 29 -93.4438 30 -93.4438 31 -93.4438 32 -93.4438 33 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.79 direct lattice vectors reciprocal lattice vectors 20.078398228 0.000000000 -0.223520100 0.049858264 -0.061138210 0.004805274 10.039199114 8.178191661 -0.111760050 0.000000000 0.122276420 0.000000000 -0.934701783 0.000000000 9.698220066 0.001149110 0.000000000 0.103222454 length of vectors 20.079642343 12.949163216 9.743158619 0.079036813 0.122276420 0.103228850 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.999E-05 0.633E+02 0.137E+03 0.178E-10 -.634E+02 0.110E+01 -.678E-20 0.141E+00 -.265E-02 -.220E-06 0.115E-02 0.138E+03 0.999E-05 -.633E+02 -.137E+03 -.180E-10 0.634E+02 -.110E+01 0.678E-20 -.141E+00 0.265E-02 0.220E-06 -.115E-02 -.144E+03 0.429E-05 0.845E+02 0.143E+03 -.368E-11 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0.176E+02 0.714E+01 -.169E-20 -.253E+01 0.468E-03 0.119E-07 0.126E-03 0.120E+02 -.375E-06 -.803E+02 -.122E+02 0.700E-12 0.884E+02 0.235E+00 -.847E-21 -.813E+01 -.367E-03 -.199E-07 -.153E-03 -.120E+02 0.375E-06 0.803E+02 0.122E+02 -.699E-12 -.884E+02 -.235E+00 0.847E-21 0.813E+01 0.367E-03 0.199E-07 0.153E-03 ----------------------------------------------------------------------------------------------- -.160E-09 -.140E-09 0.226E-09 0.140E-12 0.380E-12 0.114E-12 -.284E-13 0.266E-14 -.533E-14 0.937E-11 0.236E-11 -.111E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46396 -0.00000 3.95407 0.013601 -0.000000 -0.011780 5.67973 -0.00000 5.52063 -0.013601 -0.000000 0.011780 2.90811 -0.00000 8.93175 -0.002058 -0.000000 0.001772 16.23558 -0.00000 0.54295 0.002058 -0.000000 -0.001772 23.14565 4.98718 7.95524 -0.002575 -0.007273 0.002121 16.07644 4.98718 1.29594 0.002575 -0.007273 -0.002121 6.03724 3.19101 1.40770 0.002575 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0.014568 0.008876 15.35082 2.05616 6.34903 0.011229 0.014568 -0.008876 25.39002 6.12203 6.23727 0.011229 -0.014568 -0.008876 13.83208 6.12203 3.01391 -0.011229 -0.014568 0.008876 22.90292 3.23394 2.54405 0.028578 -0.022985 0.010660 16.31918 3.23394 6.70713 -0.028578 -0.022985 -0.010660 6.27998 4.94425 6.81889 -0.028578 0.022985 -0.010660 12.86372 4.94425 2.65581 0.028578 0.022985 0.010660 13.24130 -0.00000 7.73988 0.041290 -0.000000 -0.012637 5.90239 -0.00000 1.73482 -0.041290 -0.000000 0.012637 12.29524 -0.00000 9.02706 0.011817 -0.000000 0.009653 6.84846 -0.00000 0.44764 -0.011817 -0.000000 -0.009653 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6379557070 eV energy without entropy= -676.6379557070 energy(sigma->0) = -676.63795571 d Force = 0.1249943E-02[-0.395E-03, 0.290E-02] d Energy = 0.1555827E-02-0.306E-03 d Force = 0.2868397E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.3298060E+01-0.430E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.8114738E-03 (-0.2137580E+00) number of electron 559.9999959 magnetization augmentation part 35.1258875 magnetization free energy = -0.676638765824E+03 energy without entropy= -0.676638765824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3592670E-02 (-0.4354823E-02) number of electron 559.9999959 magnetization augmentation part 35.1275923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 0.9083 free energy = -0.676642358494E+03 energy without entropy= -0.676642358494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.3237542E-03 (-0.7207146E-04) number of electron 559.9999959 magnetization augmentation part 35.1287472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 1.0123 1.9420 free energy = -0.676642034739E+03 energy without entropy= -0.676642034739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5742774E-04 (-0.6303393E-04) number of electron 559.9999959 magnetization augmentation part 35.1291430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 2.2289 0.9398 0.9398 free energy = -0.676641977312E+03 energy without entropy= -0.676641977312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.6637601E-05 (-0.1034808E-04) number of electron 559.9999959 magnetization augmentation part 35.1287591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.4030 1.0798 1.0798 0.8153 free energy = -0.676641983949E+03 energy without entropy= -0.676641983949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) :-0.9575597E-06 (-0.2372380E-05) number of electron 559.9999959 magnetization augmentation part 35.1287591 magnetization free energy = -0.676641984907E+03 energy without entropy= -0.676641984907E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8809 2 -35.8809 3 -35.4392 4 -35.4392 5 -35.4129 6 -35.4130 7 -35.4129 8 -35.4130 9 -39.5129 10 -40.2803 11 -39.4218 12 -39.4218 13 -39.3367 14 -39.3367 15 -39.3367 16 -39.3367 17 -95.2654 18 -95.2654 19 -95.2654 20 -95.2654 21 -95.0615 22 -95.0615 23 -95.0615 24 -95.0615 25 -94.0603 26 -94.0603 27 -93.8912 28 -93.8912 29 -93.4428 30 -93.4428 31 -93.4428 32 -93.4428 33 -74.6303 34 -74.6303 35 -74.6303 36 -74.6303 37 -74.6864 38 -74.6864 39 -74.6864 40 -74.6864 41 -74.7795 42 -74.7795 43 -74.7795 44 -74.7795 45 -74.9357 46 -74.9356 47 -74.9357 48 -74.9356 49 -74.7743 50 -74.7743 51 -74.7743 52 -74.7743 53 -74.6774 54 -74.6774 55 -74.6774 56 -74.6774 57 -74.8218 58 -74.8218 59 -74.8218 60 -74.8218 61 -74.3478 62 -74.3478 63 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----------------------------------------------------------------------------------------------- -.641E-10 -.307E-11 -.474E-10 -.560E-12 0.228E-12 -.369E-12 0.711E-14 0.135E-13 0.000E+00 -.794E-11 -.152E-10 -.685E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46464 -0.00000 3.95558 0.013437 0.000000 -0.010873 5.67952 -0.00000 5.52176 -0.013437 0.000000 0.010873 2.90639 -0.00000 8.93425 -0.000616 0.000000 0.001743 16.23777 -0.00000 0.54310 0.000616 0.000000 -0.001743 23.14637 4.98469 7.95743 -0.002231 -0.005759 0.001567 16.07655 4.98469 1.29659 0.002231 -0.005759 -0.001567 6.03717 3.19061 1.40825 0.002231 0.005759 -0.001567 13.10699 3.19061 8.06909 -0.002231 0.005759 0.001567 9.57208 -0.00000 4.73867 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.55239 4.08765 4.79450 0.000000 0.000000 0.000000 14.59177 4.08765 4.68284 0.000000 0.000000 0.000000 19.85795 4.05012 2.19613 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-0.017088 0.018840 -0.005572 12.86571 4.94132 2.65507 0.017088 0.018840 0.005572 13.24242 -0.00000 7.74391 0.033476 0.000000 -0.012354 5.90174 -0.00000 1.73344 -0.033476 0.000000 0.012354 12.29515 -0.00000 9.03041 0.012455 0.000000 0.001002 6.84901 -0.00000 0.44693 -0.012455 0.000000 -0.001002 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6419849069 eV energy without entropy= -676.6419849069 energy(sigma->0) = -676.64198491 d Force = 0.3645591E-02[ 0.332E-02, 0.398E-02] d Energy = 0.4029200E-02-0.384E-03 d Force = 0.9053112E+00[ 0.910E+00, 0.900E+00] d Ewald = 0.1726031E+01-0.821E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004029 1 .order -0.003994 -0.004357 -0.003630 (g-gl).g = 0.164E-01 g.g = 0.163E-01 gl.gl = 0.168E-01 g(Force) = 0.158E-01 g(Stress)= 0.464E-03 ortho =-0.302E-03 gamma = 0.97400 trial = 0.27222 opt step = 1.08890 (harmonic = 1.63110) maximal distance =0.03466053 next E = -676.651010 (d E = -0.01305) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2078736E-01 (-0.1923206E+01) number of electron 559.9999971 magnetization augmentation part 35.1241398 magnetization free energy = -0.676621196585E+03 energy without entropy= -0.676621196585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3165911E-01 (-0.3848397E-01) number of electron 559.9999971 magnetization augmentation part 35.1302688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.676652855694E+03 energy without entropy= -0.676652855694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.2874792E-02 (-0.6343493E-03) number of electron 559.9999971 magnetization augmentation part 35.1321501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0143 1.9548 free energy = -0.676649980902E+03 energy without entropy= -0.676649980902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5446745E-03 (-0.5494827E-03) number of electron 559.9999971 magnetization augmentation part 35.1325674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.2350 0.9401 0.9401 free energy = -0.676649436227E+03 energy without entropy= -0.676649436227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.6202902E-04 (-0.9166855E-04) number of electron 559.9999971 magnetization augmentation part 35.1315295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.4004 1.0829 1.0829 0.8157 free energy = -0.676649498256E+03 energy without entropy= -0.676649498256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.3711459E-05 (-0.2079010E-04) number of electron 559.9999971 magnetization augmentation part 35.1312017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 2.3956 1.1367 1.1367 0.8661 0.8661 free energy = -0.676649501968E+03 energy without entropy= -0.676649501968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) : 0.6227012E-05 (-0.2412825E-05) number of electron 559.9999971 magnetization augmentation part 35.1312017 magnetization free energy = -0.676649495741E+03 energy without entropy= -0.676649495741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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-0.00000 0.44479 -0.014377 0.000000 0.024662 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6494957408 eV energy without entropy= -676.6494957408 energy(sigma->0) = -676.64949574 d Force = 0.6850186E-02[ 0.375E-02, 0.995E-02] d Energy = 0.7510834E-02-0.661E-03 d Force = 0.2768948E+01[ 0.281E+01, 0.273E+01] d Ewald = 0.5249150E+01-0.248E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1193392E+00 (-0.7690122E+01) number of electron 560.0000012 magnetization augmentation part 35.1222611 magnetization free energy = -0.676530162735E+03 energy without entropy= -0.676530162735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.1263095E+00 (-0.1533110E+00) number of electron 560.0000012 magnetization augmentation part 35.1379119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9137 0.9137 free energy = -0.676656472215E+03 energy without entropy= -0.676656472215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.1140180E-01 (-0.2551795E-02) number of electron 560.0000012 magnetization augmentation part 35.1369991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 1.0169 1.9496 free energy = -0.676645070411E+03 energy without entropy= -0.676645070411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2572451E-02 (-0.2122310E-02) number of electron 560.0000012 magnetization augmentation part 35.1356371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.2363 0.9411 0.9411 free energy = -0.676642497960E+03 energy without entropy= -0.676642497960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.2700446E-03 (-0.3610359E-03) number of electron 560.0000012 magnetization augmentation part 35.1339951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.3933 1.0820 1.0820 0.8171 free energy = -0.676642768005E+03 energy without entropy= -0.676642768005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5101996E-05 (-0.7955541E-04) number of electron 560.0000012 magnetization augmentation part 35.1334252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 2.3926 1.1496 1.1496 0.8704 0.8704 free energy = -0.676642773107E+03 energy without entropy= -0.676642773107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2606093E-04 (-0.1031865E-04) number of electron 560.0000012 magnetization augmentation part 35.1332080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.5266 1.4111 1.4111 0.8194 0.9432 0.9432 free energy = -0.676642747046E+03 energy without entropy= -0.676642747046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.3149195E-05 (-0.3821756E-05) number of electron 560.0000012 magnetization augmentation part 35.1332080 magnetization free energy = -0.676642750195E+03 energy without entropy= -0.676642750195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8659 2 -35.8659 3 -35.4573 4 -35.4573 5 -35.4040 6 -35.4040 7 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0.00000 ------------------------------------------------------------------------------------- Total 2.2564161 0.6714750 -0.1165113 0.0000000 0.0000000 0.3738557 in kB 2.2744488 0.6768413 -0.1174424 0.0000000 0.0000000 0.3768435 external PRESSURE = 0.9446159 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1589.47 direct lattice vectors reciprocal lattice vectors 20.081992648 0.000000000 -0.221564980 0.049848669 -0.061355023 0.004786867 10.040996324 8.149292001 -0.110782490 0.000000000 0.122710046 0.000000000 -0.933652151 0.000000000 9.722708980 0.001135971 0.000000000 0.102961078 length of vectors 20.083214876 12.932317660 9.767434477 0.079197492 0.122710046 0.102967345 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.00000 0.44049 -0.018636 0.000000 0.076309 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6427501949 eV energy without entropy= -676.6427501949 energy(sigma->0) = -676.64275019 d Force =-0.6354709E-02[-0.202E-01, 0.751E-02] d Energy =-0.6745546E-02 0.391E-03 d Force = 0.5769127E+01[ 0.593E+01, 0.561E+01] d Ewald = 0.1080965E+02-0.504E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5653921E-01 (-0.3981801E+01) number of electron 559.9999984 magnetization augmentation part 35.1474548 magnetization free energy = -0.676586207833E+03 energy without entropy= -0.676586207833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.7239390E-01 (-0.8739529E-01) number of electron 559.9999984 magnetization augmentation part 35.1435624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 0.8741 free energy = -0.676658601737E+03 energy without entropy= -0.676658601737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.6701654E-02 (-0.1509775E-02) number of electron 559.9999984 magnetization augmentation part 35.1329135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 1.0098 1.8503 free energy = -0.676651900083E+03 energy without entropy= -0.676651900083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1319861E-02 (-0.1338547E-02) number of electron 559.9999984 magnetization augmentation part 35.1283700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.1830 0.9462 0.9462 free energy = -0.676650580222E+03 energy without entropy= -0.676650580222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.7333923E-04 (-0.2110283E-03) number of electron 559.9999984 magnetization augmentation part 35.1306112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.3985 1.0620 1.0620 0.8154 free energy = -0.676650653561E+03 energy without entropy= -0.676650653561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2296914E-04 (-0.4987089E-04) number of electron 559.9999984 magnetization augmentation part 35.1312451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 2.3852 0.9091 0.9091 1.0845 1.0845 free energy = -0.676650676530E+03 energy without entropy= -0.676650676530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1726664E-04 (-0.4987676E-05) number of electron 559.9999984 magnetization augmentation part 35.1317376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.4960 1.3432 1.3432 0.8174 0.9901 0.9901 free energy = -0.676650659263E+03 energy without entropy= -0.676650659263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) : 0.4185640E-06 (-0.2139266E-05) number of electron 559.9999984 magnetization augmentation part 35.1317376 magnetization free energy = -0.676650658845E+03 energy without entropy= -0.676650658845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8723 2 -35.8723 3 -35.4501 4 -35.4501 5 -35.4083 6 -35.4083 7 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.0399134 0.1215453 0.2176748 0.0000000 0.0000000 0.1625920 in kB 1.0478467 0.1224725 0.2193354 0.0000000 0.0000000 0.1638324 external PRESSURE = 0.4632182 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.05 direct lattice vectors reciprocal lattice vectors 20.080434943 0.000000000 -0.222412266 0.049852826 -0.061260875 0.004794833 10.040217472 8.161816173 -0.111206133 0.000000000 0.122521750 0.000000000 -0.934107027 0.000000000 9.712096282 0.001141657 0.000000000 0.103074187 length of vectors 20.081666632 12.939612704 9.756913965 0.079127678 0.122521750 0.103080509 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.00000 0.44359 -0.015484 0.000000 0.039047 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6506588448 eV energy without entropy= -676.6506588448 energy(sigma->0) = -676.65065884 d Force = 0.7506724E-02[ 0.344E-03, 0.147E-01] d Energy = 0.7908650E-02-0.402E-03 d Force =-0.4237469E+01[-0.416E+01,-0.432E+01] d Ewald =-0.7867893E+01 0.363E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.5522474E-03 (-0.2079194E+00) number of electron 559.9999992 magnetization augmentation part 35.1311540 magnetization free energy = -0.676651211511E+03 energy without entropy= -0.676651211511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.3583117E-02 (-0.4329962E-02) number of electron 559.9999992 magnetization augmentation part 35.1310911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.676654794628E+03 energy without entropy= -0.676654794628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3394443E-03 (-0.7457719E-04) number of electron 559.9999992 magnetization augmentation part 35.1313686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 1.0655 1.8386 free energy = -0.676654455184E+03 energy without entropy= -0.676654455184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5191672E-04 (-0.5131902E-04) number of electron 559.9999992 magnetization augmentation part 35.1317614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 2.2039 1.0053 1.0053 free energy = -0.676654403267E+03 energy without entropy= -0.676654403267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.7180039E-05 (-0.8143173E-05) number of electron 559.9999992 magnetization augmentation part 35.1317614 magnetization free energy = -0.676654410447E+03 energy without entropy= -0.676654410447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.017303 0.017063 18.57318 1.78443 3.33112 0.039642 0.017303 -0.017063 8.53226 6.37464 3.44215 0.039642 -0.017303 -0.017063 10.61559 6.37464 6.05036 -0.039642 -0.017303 0.017063 19.32732 1.47118 6.71542 -0.032713 0.045235 -0.052590 19.90236 1.47118 2.55502 0.032713 0.045235 0.052590 9.86145 6.68790 2.66605 0.032713 -0.045235 0.052590 9.28641 6.68790 6.82645 -0.032713 -0.045235 -0.052590 3.79351 2.05336 3.12696 0.006775 0.031535 0.023470 15.35434 2.05336 6.36554 -0.006775 0.031535 -0.023470 25.39526 6.10572 6.25451 -0.006775 -0.031535 -0.023470 13.83443 6.10572 3.01593 0.006775 -0.031535 0.023470 22.91832 3.23420 2.53990 -0.027225 0.000018 -0.008933 16.31136 3.23420 6.73054 0.027225 0.000018 0.008933 6.27045 4.92488 6.84157 0.027225 -0.000018 0.008933 12.87741 4.92488 2.65093 -0.027225 -0.000018 -0.008933 13.24943 -0.00000 7.76676 -0.021894 0.000000 -0.007813 5.89843 -0.00000 1.72575 0.021894 0.000000 0.007813 12.29548 -0.00000 9.04929 0.014902 0.000000 -0.021240 6.85238 -0.00000 0.44321 -0.014902 0.000000 0.021240 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6544104470 eV energy without entropy= -676.6544104470 energy(sigma->0) = -676.65441045 d Force = 0.3656629E-02[ 0.304E-02, 0.427E-02] d Energy = 0.3751602E-02-0.950E-04 d Force = 0.2171430E+01[ 0.217E+01, 0.217E+01] d Ewald = 0.2588096E+01-0.417E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003752 1 .order -0.003732 -0.004362 -0.003102 (g-gl).g = 0.317E-01 g.g = 0.325E-01 gl.gl = 0.163E-01 g(Force) = 0.321E-01 g(Stress)= 0.444E-03 ortho =-0.149E-03 gamma = 1.94567 trial = 0.13522 opt step = 0.46805 (harmonic = 0.46805) maximal distance =0.03018318 next E = -676.658208 (d E = -0.00755) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1581384E-01 (-0.1260302E+01) number of electron 560.0000008 magnetization augmentation part 35.1300101 magnetization free energy = -0.676638589431E+03 energy without entropy= -0.676638589431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.2165900E-01 (-0.2605318E-01) number of electron 560.0000008 magnetization augmentation part 35.1304261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.676660248434E+03 energy without entropy= -0.676660248434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) : 0.1990489E-02 (-0.4400953E-03) number of electron 560.0000008 magnetization augmentation part 35.1301142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 1.0664 1.8571 free energy = -0.676658257945E+03 energy without entropy= -0.676658257945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3065307E-03 (-0.3080429E-03) number of electron 560.0000008 magnetization augmentation part 35.1307912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.2122 1.0067 1.0067 free energy = -0.676657951414E+03 energy without entropy= -0.676657951414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.4571500E-04 (-0.4922652E-04) number of electron 560.0000008 magnetization augmentation part 35.1303076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.4086 0.8196 1.1300 1.1300 free energy = -0.676657997129E+03 energy without entropy= -0.676657997129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.7247902E-05 (-0.9081332E-05) number of electron 560.0000008 magnetization augmentation part 35.1303076 magnetization free energy = -0.676658004377E+03 energy without entropy= -0.676658004377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.021750 6.85433 -0.00000 0.44229 -0.013343 -0.000000 -0.021750 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6580043773 eV energy without entropy= -676.6580043773 energy(sigma->0) = -676.65800438 d Force = 0.3554391E-02[-0.387E-03, 0.750E-02] d Energy = 0.3593930E-02-0.395E-04 d Force = 0.5336708E+01[ 0.533E+01, 0.534E+01] d Ewald = 0.6377006E+01-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4810300E-03 (-0.2080009E+00) number of electron 560.0000012 magnetization augmentation part 35.1327059 magnetization free energy = -0.676658478159E+03 energy without entropy= -0.676658478159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.3521001E-02 (-0.4328693E-02) number of electron 560.0000012 magnetization augmentation part 35.1298068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 0.9195 free energy = -0.676661999160E+03 energy without entropy= -0.676661999160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.3177096E-03 (-0.7627942E-04) number of electron 560.0000012 magnetization augmentation part 35.1292996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 1.0423 1.8928 free energy = -0.676661681451E+03 energy without entropy= -0.676661681451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5531219E-04 (-0.6084606E-04) number of electron 560.0000012 magnetization augmentation part 35.1300425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.2338 0.9610 0.9610 free energy = -0.676661626139E+03 energy without entropy= -0.676661626139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.4241803E-05 (-0.1006735E-04) number of electron 560.0000012 magnetization augmentation part 35.1298868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 2.4398 1.0887 1.0887 0.8082 free energy = -0.676661630380E+03 energy without entropy= -0.676661630380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4774 total energy-change (2. order) :-0.4381072E-06 (-0.2241480E-05) number of electron 560.0000012 magnetization augmentation part 35.1298868 magnetization free energy = -0.676661630818E+03 energy without entropy= -0.676661630818E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8790 2 -35.8790 3 -35.4559 4 -35.4559 5 -35.4047 6 -35.4047 7 -35.4047 8 -35.4047 9 -39.5040 10 -40.2906 11 -39.4122 12 -39.4123 13 -39.3345 14 -39.3345 15 -39.3345 16 -39.3345 17 -95.2535 18 -95.2535 19 -95.2535 20 -95.2535 21 -95.0708 22 -95.0708 23 -95.0708 24 -95.0708 25 -94.0664 26 -94.0664 27 -93.9334 28 -93.9334 29 -93.4344 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0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.12 direct lattice vectors reciprocal lattice vectors 20.088627785 0.000000000 -0.221929664 0.049832300 -0.061351129 0.004787706 10.044313892 8.149809274 -0.110964832 0.000000000 0.122702258 0.000000000 -0.934135892 0.000000000 9.722848737 0.001137451 0.000000000 0.102959797 length of vectors 20.089853634 12.935221141 9.767619844 0.079184224 0.122702258 0.102966080 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 -.142E-04 0.647E+02 0.138E+03 -.468E-11 -.648E+02 0.116E+01 0.000E+00 0.892E-01 0.151E-02 -.230E-07 -.157E-02 0.139E+03 0.142E-04 -.647E+02 -.138E+03 0.300E-11 0.648E+02 -.116E+01 0.000E+00 -.892E-01 -.151E-02 0.230E-07 0.157E-02 -.142E+03 -.315E-07 0.856E+02 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3.79492 2.05285 3.12819 0.019924 -0.019189 0.021271 15.35958 2.05285 6.37273 -0.019924 -0.019189 -0.021271 25.40389 6.09696 6.26176 -0.019924 0.019189 -0.021271 13.83923 6.09696 3.01723 0.019924 0.019189 0.021271 22.93103 3.23446 2.53693 -0.008932 -0.001030 0.010633 16.31209 3.23446 6.74206 0.008932 -0.001030 -0.010633 6.26778 4.91535 6.85302 0.008932 0.001030 -0.010633 12.88671 4.91535 2.64790 -0.008932 0.001030 0.010633 13.25589 -0.00000 7.77969 -0.051665 -0.000000 -0.005874 5.89860 -0.00000 1.72123 0.051665 -0.000000 0.005874 12.29886 -0.00000 9.05960 0.014440 -0.000000 0.016955 6.85563 -0.00000 0.44132 -0.014440 -0.000000 -0.016955 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6616308185 eV energy without entropy= -676.6616308185 energy(sigma->0) = -676.66163082 d Force = 0.3464336E-02[ 0.302E-02, 0.391E-02] d Energy = 0.3626441E-02-0.162E-03 d Force = 0.1942306E+01[ 0.194E+01, 0.194E+01] d Ewald = 0.1880230E+01 0.621E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003626 1 .order -0.003548 -0.004017 -0.003080 (g-gl).g = 0.214E-01 g.g = 0.212E-01 gl.gl = 0.325E-01 g(Force) = 0.201E-01 g(Stress)= 0.111E-02 ortho =-0.204E-02 gamma = 0.65798 trial = 0.20179 opt step = 0.49868 (harmonic = 0.86549) maximal distance =0.02265813 next E = -676.664145 (d E = -0.00614) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3120866E-02 (-0.4497110E+00) number of electron 560.0000013 magnetization augmentation part 35.1335430 magnetization free energy = -0.676658509514E+03 energy without entropy= -0.676658509514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.7489171E-02 (-0.9250882E-02) number of electron 560.0000013 magnetization augmentation part 35.1294414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.676665998686E+03 energy without entropy= -0.676665998686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.7052279E-03 (-0.1638509E-03) number of electron 560.0000013 magnetization augmentation part 35.1285382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 1.0461 1.8847 free energy = -0.676665293458E+03 energy without entropy= -0.676665293458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1345469E-03 (-0.1321976E-03) number of electron 560.0000013 magnetization augmentation part 35.1295590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.2311 0.9604 0.9604 free energy = -0.676665158911E+03 energy without entropy= -0.676665158911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9447860E-05 (-0.2201371E-04) number of electron 560.0000013 magnetization augmentation part 35.1293656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 2.4370 1.0879 1.0879 0.8078 free energy = -0.676665168359E+03 energy without entropy= -0.676665168359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1019362E-05 (-0.4965799E-05) number of electron 560.0000013 magnetization augmentation part 35.1293656 magnetization free energy = -0.676665169378E+03 energy without entropy= -0.676665169378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8803 2 -35.8803 3 -35.4569 4 -35.4569 5 -35.4049 6 -35.4049 7 -35.4049 8 -35.4049 9 -39.5015 10 -40.2885 11 -39.4099 12 -39.4099 13 -39.3407 14 -39.3407 15 -39.3407 16 -39.3407 17 -95.2513 18 -95.2513 19 -95.2513 20 -95.2513 21 -95.0769 22 -95.0769 23 -95.0769 24 -95.0769 25 -94.0640 26 -94.0640 27 -93.9426 28 -93.9426 29 -93.4327 30 -93.4327 31 -93.4327 32 -93.4327 33 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.31 direct lattice vectors reciprocal lattice vectors 20.093585392 0.000000000 -0.223005404 0.049820272 -0.061379173 0.004788616 10.046792696 8.146085620 -0.111502702 0.000000000 0.122758346 0.000000000 -0.934851198 0.000000000 9.726096842 0.001142307 0.000000000 0.102925963 length of vectors 20.094822848 12.934805265 9.770921479 0.079198442 0.122758346 0.102932302 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 -.136E-04 0.648E+02 0.138E+03 -.214E-11 -.649E+02 0.116E+01 -.678E-20 0.822E-01 0.171E-02 -.443E-06 -.233E-02 0.139E+03 0.136E-04 -.648E+02 -.138E+03 0.381E-11 0.649E+02 -.116E+01 0.678E-20 -.822E-01 -.171E-02 0.443E-06 0.233E-02 -.142E+03 -.109E-05 0.857E+02 0.141E+03 0.128E-11 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3.12863 0.020864 -0.020991 0.020366 15.36281 2.05250 6.37446 -0.020864 -0.020991 -0.020366 25.40961 6.09359 6.26296 -0.020864 0.020991 -0.020366 13.84271 6.09359 3.01713 0.020864 0.020991 0.020366 22.93856 3.23461 2.53445 -0.015312 -0.000284 0.007790 16.31376 3.23461 6.74564 0.015312 -0.000284 -0.007790 6.26697 4.91148 6.85714 0.015312 0.000284 -0.007790 12.89177 4.91148 2.64595 -0.015312 0.000284 0.007790 13.25885 -0.00000 7.78414 -0.027959 -0.000000 -0.015100 5.89989 -0.00000 1.71895 0.027959 -0.000000 0.015100 12.30119 -0.00000 9.06319 0.016053 -0.000000 0.009880 6.85755 -0.00000 0.43991 -0.016053 -0.000000 -0.009880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6651693781 eV energy without entropy= -676.6651693781 energy(sigma->0) = -676.66516938 d Force = 0.3449906E-02[ 0.246E-02, 0.444E-02] d Energy = 0.3538560E-02-0.887E-04 d Force = 0.2854408E+01[ 0.285E+01, 0.286E+01] d Ewald = 0.2767445E+01 0.870E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2548279E-01 (-0.1798926E+01) number of electron 560.0000022 magnetization augmentation part 35.1367420 magnetization free energy = -0.676639685568E+03 energy without entropy= -0.676639685568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.2959413E-01 (-0.3645406E-01) number of electron 560.0000022 magnetization augmentation part 35.1293184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 0.9148 free energy = -0.676669279699E+03 energy without entropy= -0.676669279699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.2777447E-02 (-0.6475815E-03) number of electron 560.0000022 magnetization augmentation part 35.1263737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 1.0516 1.8838 free energy = -0.676666502252E+03 energy without entropy= -0.676666502252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5751635E-03 (-0.5157475E-03) number of electron 560.0000022 magnetization augmentation part 35.1279805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 2.2378 0.9606 0.9606 free energy = -0.676665927089E+03 energy without entropy= -0.676665927089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4482293E-04 (-0.8766654E-04) number of electron 560.0000022 magnetization augmentation part 35.1276839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.4482 1.0900 1.0900 0.8074 free energy = -0.676665971912E+03 energy without entropy= -0.676665971912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.4468558E-05 (-0.1985443E-04) number of electron 560.0000022 magnetization augmentation part 35.1277453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.4475 1.1596 1.1596 0.9389 0.9389 free energy = -0.676665976380E+03 energy without entropy= -0.676665976380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.9054012E-05 (-0.2868396E-05) number of electron 560.0000022 magnetization augmentation part 35.1277453 magnetization free energy = -0.676665967326E+03 energy without entropy= -0.676665967326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8826 2 -35.8826 3 -35.4589 4 -35.4589 5 -35.4051 6 -35.4051 7 -35.4051 8 -35.4051 9 -39.4964 10 -40.2829 11 -39.4050 12 -39.4050 13 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0.000 0.001 0.002 -0.000 0.001 -0.001 0.000 -0.007 0.021 0.000 0.006 -0.015 0.000 0.000 -0.001 -0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1085.52873 1085.52873 1085.52873 Ewald -5005.00408 -7854.57676 -7311.30992 0.00000 -0.00000 333.54292 Hartree 6055.22386 4126.87740 4459.76409 -0.00003 0.00010 296.97888 E(xc) -2505.15060 -2509.96052 -2508.05006 0.00017 0.00001 0.77506 Local -9228.73227 -4656.96916 -5430.66263 0.00129 -0.00013 -635.73630 n-local -687.44443 -695.95033 -690.18993 0.00189 0.00074 -2.53414 augment 155.71229 168.46186 161.67403 -0.00140 -0.00024 1.40397 Kinetic 10129.71246 10337.10350 10233.09799 0.06338 0.00319 4.99307 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.1540433 0.5147104 -0.1476966 0.0000000 0.0000000 -0.5765402 in kB -0.1551564 0.5184295 -0.1487638 0.0000000 0.0000000 -0.5807060 external PRESSURE = 0.0715031 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.68 direct lattice vectors reciprocal lattice vectors 20.103500606 0.000000000 -0.225156884 0.049796233 -0.061435339 0.004790430 10.051750303 8.138638312 -0.112578442 0.000000000 0.122870677 0.000000000 -0.936281812 0.000000000 9.732593054 0.001152002 0.000000000 0.102858364 length of vectors 20.104761432 12.933978182 9.777524798 0.079226977 0.122870677 0.102864815 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.86138 -0.00000 0.43707 -0.019379 -0.000000 0.004386 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6659673263 eV energy without entropy= -676.6659673263 energy(sigma->0) = -676.66596733 d Force = 0.1121189E-02[-0.267E-02, 0.491E-02] d Energy = 0.7979482E-03 0.323E-03 d Force = 0.5694661E+01[ 0.569E+01, 0.570E+01] d Ewald = 0.5537553E+01 0.157E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3613250E-02 (-0.2840382E+00) number of electron 560.0000017 magnetization augmentation part 35.1258874 magnetization free energy = -0.676662363130E+03 energy without entropy= -0.676662363130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.4825168E-02 (-0.6009765E-02) number of electron 560.0000017 magnetization augmentation part 35.1296922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 0.9150 free energy = -0.676667188298E+03 energy without entropy= -0.676667188298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.4725033E-03 (-0.1077978E-03) number of electron 560.0000017 magnetization augmentation part 35.1296083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 1.0345 1.8728 free energy = -0.676666715795E+03 energy without entropy= -0.676666715795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8238163E-04 (-0.8995683E-04) number of electron 560.0000017 magnetization augmentation part 35.1285436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.2072 0.9558 0.9558 free energy = -0.676666633413E+03 energy without entropy= -0.676666633413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5706243E-05 (-0.1422395E-04) number of electron 560.0000017 magnetization augmentation part 35.1287300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.4140 1.0770 1.0770 0.8096 free energy = -0.676666639119E+03 energy without entropy= -0.676666639119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.2050823E-05 (-0.3261166E-05) number of electron 560.0000017 magnetization augmentation part 35.1287300 magnetization free energy = -0.676666641170E+03 energy without entropy= -0.676666641170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8812 2 -35.8812 3 -35.4587 4 -35.4587 5 -35.4052 6 -35.4052 7 -35.4052 8 -35.4052 9 -39.4973 10 -40.2847 11 -39.4062 12 -39.4062 13 -39.3488 14 -39.3488 15 -39.3488 16 -39.3488 17 -95.2488 18 -95.2488 19 -95.2488 20 -95.2488 21 -95.0837 22 -95.0837 23 -95.0837 24 -95.0837 25 -94.0605 26 -94.0605 27 -93.9540 28 -93.9540 29 -93.4308 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= 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1590.53 direct lattice vectors reciprocal lattice vectors 20.099552277 0.000000000 -0.224300145 0.049805803 -0.061412961 0.004789709 10.049776139 8.141603898 -0.112150073 0.000000000 0.122825921 0.000000000 -0.935712128 0.000000000 9.730006203 0.001148144 0.000000000 0.102885272 length of vectors 20.100803773 12.934306789 9.774895288 0.079215598 0.122825921 0.102891678 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.125E-04 0.650E+02 0.137E+03 0.110E-10 -.651E+02 0.116E+01 0.000E+00 0.725E-01 -.129E-02 -.514E-07 0.108E-02 0.138E+03 0.125E-04 -.650E+02 -.137E+03 -.110E-10 0.651E+02 -.116E+01 0.000E+00 -.725E-01 0.129E-02 0.514E-07 -.108E-02 -.142E+03 -.243E-05 0.857E+02 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0.022066 -0.023310 0.019235 15.36671 2.05207 6.37656 -0.022066 -0.023310 -0.019235 25.41649 6.08954 6.26441 -0.022066 0.023310 -0.019235 13.84691 6.08954 3.01700 0.022066 0.023310 0.019235 22.94763 3.23479 2.53145 -0.022806 0.000589 0.004490 16.31576 3.23479 6.74995 0.022806 0.000589 -0.004490 6.26599 4.90681 6.86210 0.022806 -0.000589 -0.004490 12.89785 4.90681 2.64360 -0.022806 -0.000589 0.004490 13.26241 -0.00000 7.78951 0.000948 0.000000 -0.026315 5.90143 -0.00000 1.71620 -0.000948 0.000000 0.026315 12.30398 -0.00000 9.06751 0.018109 0.000000 0.001227 6.85986 -0.00000 0.43820 -0.018109 0.000000 -0.001227 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6666411703 eV energy without entropy= -676.6666411703 energy(sigma->0) = -676.66664117 d Force = 0.4588179E-03[-0.145E-03, 0.106E-02] d Energy = 0.6738439E-03-0.215E-03 d Force =-0.2271160E+01[-0.227E+01,-0.227E+01] d Ewald =-0.2208385E+01-0.628E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.7957350E-03 (-0.2425373E+00) number of electron 560.0000022 magnetization augmentation part 35.1332729 magnetization free energy = -0.676667434854E+03 energy without entropy= -0.676667434854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.4002511E-02 (-0.4909435E-02) number of electron 560.0000022 magnetization augmentation part 35.1285865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 free energy = -0.676671437366E+03 energy without entropy= -0.676671437366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.3834324E-03 (-0.7724220E-04) number of electron 560.0000022 magnetization augmentation part 35.1283330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 0.9935 2.0372 free energy = -0.676671053934E+03 energy without entropy= -0.676671053934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.7399823E-04 (-0.7813282E-04) number of electron 560.0000022 magnetization augmentation part 35.1294952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.2273 0.9208 0.9208 free energy = -0.676670979935E+03 energy without entropy= -0.676670979935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.3656925E-05 (-0.1319383E-04) number of electron 560.0000022 magnetization augmentation part 35.1292358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.3625 1.0628 1.0628 0.8217 free energy = -0.676670983592E+03 energy without entropy= -0.676670983592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) : 0.1215398E-05 (-0.2743814E-05) number of electron 560.0000022 magnetization augmentation part 35.1292358 magnetization free energy = -0.676670982377E+03 energy without entropy= -0.676670982377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8842 2 -35.8842 3 -35.4626 4 -35.4626 5 -35.4069 6 -35.4070 7 -35.4069 8 -35.4070 9 -39.4966 10 -40.2944 11 -39.4073 12 -39.4073 13 -39.3479 14 -39.3479 15 -39.3479 16 -39.3479 17 -95.2481 18 -95.2481 19 -95.2481 20 -95.2481 21 -95.0842 22 -95.0842 23 -95.0842 24 -95.0842 25 -94.0616 26 -94.0616 27 -93.9600 28 -93.9600 29 -93.4319 30 -93.4319 31 -93.4319 32 -93.4319 33 -74.6480 34 -74.6480 35 -74.6480 36 -74.6480 37 -74.6796 38 -74.6796 39 -74.6796 40 -74.6796 41 -74.7693 42 -74.7693 43 -74.7693 44 -74.7693 45 -74.9184 46 -74.9184 47 -74.9184 48 -74.9184 49 -74.7985 50 -74.7985 51 -74.7985 52 -74.7985 53 -74.6910 54 -74.6910 55 -74.6910 56 -74.6910 57 -74.8068 58 -74.8068 59 -74.8068 60 -74.8068 61 -74.3640 62 -74.3640 63 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----------------------------------------------------------------------------------------------- -.318E-09 -.833E-10 -.212E-10 -.265E-12 0.147E-12 -.412E-12 -.107E-13 -.355E-14 -.888E-14 0.161E-10 0.115E-10 0.637E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48734 -0.00000 3.97094 0.009180 0.000000 -0.002896 5.67943 -0.00000 5.53561 -0.009180 0.000000 0.002896 2.88540 -0.00000 8.96573 0.010851 0.000000 0.005301 16.28136 -0.00000 0.54082 -0.010851 0.000000 -0.005301 23.17637 4.95354 7.97960 0.002180 0.011548 -0.004797 16.09370 4.95354 1.30123 -0.002180 0.011548 0.004797 6.04204 3.18559 1.41409 -0.002180 -0.011548 0.004797 13.12472 3.18559 8.09246 0.002180 -0.011548 -0.004797 9.58338 -0.00000 4.75328 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.55755 4.06957 4.80971 0.000000 0.000000 -0.000000 14.60921 4.06957 4.69685 0.000000 0.000000 -0.000000 19.88906 4.04284 2.20022 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-0.001053 -0.000439 12.90136 4.90415 2.64180 -0.030513 -0.001053 0.000439 13.26441 -0.00000 7.79202 0.004014 0.000000 -0.027737 5.90235 -0.00000 1.71454 -0.004014 0.000000 0.027737 12.30560 -0.00000 9.06960 0.018855 0.000000 -0.001175 6.86116 -0.00000 0.43695 -0.018855 0.000000 0.001175 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6709823768 eV energy without entropy= -676.6709823768 energy(sigma->0) = -676.67098238 d Force = 0.4425081E-02[ 0.398E-02, 0.487E-02] d Energy = 0.4341207E-02 0.839E-04 d Force = 0.9571946E+00[ 0.958E+00, 0.957E+00] d Ewald = 0.7096216E+00 0.248E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004341 1 .order -0.004346 -0.004819 -0.003874 (g-gl).g = 0.324E-01 g.g = 0.344E-01 gl.gl = 0.212E-01 g(Force) = 0.340E-01 g(Stress)= 0.390E-03 ortho = 0.103E-03 gamma = 1.52325 trial = 0.13939 opt step = 0.55756 (harmonic = 0.71044) maximal distance =0.04001877 next E = -676.678922 (d E = -0.01228) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2475098E-01 (-0.2187799E+01) number of electron 560.0000021 magnetization augmentation part 35.1432764 magnetization free energy = -0.676646232608E+03 energy without entropy= -0.676646232608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.3597985E-01 (-0.4363007E-01) number of electron 560.0000021 magnetization augmentation part 35.1306840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.676682212459E+03 energy without entropy= -0.676682212459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.3307432E-02 (-0.6903460E-03) number of electron 560.0000021 magnetization augmentation part 35.1281275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 0.9968 2.0413 free energy = -0.676678905027E+03 energy without entropy= -0.676678905027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.6531510E-03 (-0.6509906E-03) number of electron 560.0000021 magnetization augmentation part 35.1307671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.2459 0.9287 0.9287 free energy = -0.676678251876E+03 energy without entropy= -0.676678251876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.5693529E-04 (-0.1124199E-03) number of electron 560.0000021 magnetization augmentation part 35.1301568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.3758 1.0729 1.0729 0.8204 free energy = -0.676678308811E+03 energy without entropy= -0.676678308811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.7415125E-05 (-0.2236900E-04) number of electron 560.0000021 magnetization augmentation part 35.1299433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 2.3818 1.1420 1.1420 0.8930 0.8930 free energy = -0.676678301396E+03 energy without entropy= -0.676678301396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8982555E-05 (-0.2930757E-05) number of electron 560.0000021 magnetization augmentation part 35.1299433 magnetization free energy = -0.676678292413E+03 energy without entropy= -0.676678292413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8935 2 -35.8935 3 -35.4763 4 -35.4763 5 -35.4131 6 -35.4131 7 -35.4131 8 -35.4131 9 -39.4925 10 -40.3214 11 -39.4099 12 -39.4099 13 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------------------------------------------------------------------------------------- Total 0.5138467 0.3481893 -0.7623054 0.0000000 0.0000000 0.0493137 in kB 0.5173830 0.3505855 -0.7675516 0.0000000 0.0000000 0.0496531 external PRESSURE = 0.0334723 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1591.23 direct lattice vectors reciprocal lattice vectors 20.114588112 0.000000000 -0.229973467 0.049770028 -0.061487625 0.004798908 10.057294056 8.131717532 -0.114986733 0.000000000 0.122975250 0.000000000 -0.939057345 0.000000000 9.739071940 0.001175244 0.000000000 0.102792507 length of vectors 20.115902732 12.933955918 9.784239927 0.079251582 0.122975250 0.102799225 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6782924135 eV energy without entropy= -676.6782924135 energy(sigma->0) = -676.67829241 d Force = 0.7738177E-02[ 0.354E-02, 0.119E-01] d Energy = 0.7310037E-02 0.428E-03 d Force = 0.2867462E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2143205E+01 0.724E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3500219E-02 (-0.2588045E+00) number of electron 560.0000012 magnetization augmentation part 35.1343051 magnetization free energy = -0.676674801177E+03 energy without entropy= -0.676674801177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.4357571E-02 (-0.5283057E-02) number of electron 560.0000012 magnetization augmentation part 35.1295962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 0.9121 free energy = -0.676679158748E+03 energy without entropy= -0.676679158748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.3987402E-03 (-0.8322311E-04) number of electron 560.0000012 magnetization augmentation part 35.1293390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 0.9936 2.0424 free energy = -0.676678760008E+03 energy without entropy= -0.676678760008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.7541412E-04 (-0.8256908E-04) number of electron 560.0000012 magnetization augmentation part 35.1305121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.2349 0.9230 0.9230 free energy = -0.676678684594E+03 energy without entropy= -0.676678684594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.4499831E-05 (-0.1405951E-04) number of electron 560.0000012 magnetization augmentation part 35.1302179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 2.3711 1.0611 1.0611 0.8209 free energy = -0.676678689093E+03 energy without entropy= -0.676678689093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) : 0.1229862E-05 (-0.2850057E-05) number of electron 560.0000012 magnetization augmentation part 35.1302179 magnetization free energy = -0.676678687863E+03 energy without entropy= -0.676678687863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8970 2 -35.8970 3 -35.4820 4 -35.4820 5 -35.4156 6 -35.4156 7 -35.4156 8 -35.4156 9 -39.4901 10 -40.3302 11 -39.4107 12 -39.4107 13 -39.3436 14 -39.3436 15 -39.3436 16 -39.3436 17 -95.2447 18 -95.2447 19 -95.2447 20 -95.2447 21 -95.0857 22 -95.0857 23 -95.0857 24 -95.0857 25 -94.0654 26 -94.0654 27 -93.9860 28 -93.9860 29 -93.4374 30 -93.4374 31 -93.4374 32 -93.4374 33 -74.6461 34 -74.6461 35 -74.6461 36 -74.6461 37 -74.6612 38 -74.6612 39 -74.6612 40 -74.6612 41 -74.7571 42 -74.7571 43 -74.7571 44 -74.7571 45 -74.9144 46 -74.9144 47 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0.022578 22.97475 3.23574 2.51879 -0.061839 0.002933 -0.015831 16.32227 3.23574 6.75974 0.061839 0.002933 0.015831 6.26303 4.89342 6.87546 0.061839 -0.002933 0.015831 12.91551 4.89342 2.63451 -0.061839 -0.002933 -0.015831 13.27250 -0.00000 7.80215 0.016505 0.000000 -0.033541 5.90605 -0.00000 1.70783 -0.016505 0.000000 0.033541 12.31212 -0.00000 9.07806 0.021991 0.000000 -0.011297 6.86643 -0.00000 0.43192 -0.021991 0.000000 0.011297 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6786878635 eV energy without entropy= -676.6786878635 energy(sigma->0) = -676.67868786 d Force = 0.6389216E-03[ 0.586E-04, 0.122E-02] d Energy = 0.3954500E-03 0.243E-03 d Force = 0.9898249E+00[ 0.990E+00, 0.990E+00] d Ewald = 0.7440634E+00 0.246E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4180889E-02 (-0.6470410E+00) number of electron 560.0000000 magnetization augmentation part 35.1375565 magnetization free energy = -0.676674508205E+03 energy without entropy= -0.676674508205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.1098549E-01 (-0.1336235E-01) number of electron 560.0000000 magnetization augmentation part 35.1294032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 0.9463 free energy = -0.676685493700E+03 energy without entropy= -0.676685493700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.1006239E-02 (-0.2178063E-03) number of electron 560.0000000 magnetization augmentation part 35.1296632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0797 1.7905 free energy = -0.676684487461E+03 energy without entropy= -0.676684487461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1668890E-03 (-0.1810049E-03) number of electron 560.0000000 magnetization augmentation part 35.1314603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 2.1808 0.9958 0.9958 free energy = -0.676684320572E+03 energy without entropy= -0.676684320572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1924632E-04 (-0.2892894E-04) number of electron 560.0000000 magnetization augmentation part 35.1311552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.4401 1.1135 1.1135 0.8150 free energy = -0.676684339818E+03 energy without entropy= -0.676684339818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.3446970E-05 (-0.5144388E-05) number of electron 560.0000000 magnetization augmentation part 35.1311552 magnetization free energy = -0.676684343265E+03 energy without entropy= -0.676684343265E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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-0.027747 20.67755 1.76764 5.95396 -0.017933 0.010049 0.006986 18.63271 1.76764 3.32369 0.017933 0.010049 -0.006986 8.56986 6.35777 3.44034 0.017933 -0.010049 -0.006986 10.61470 6.35777 6.07061 -0.017933 -0.010049 0.006986 19.31304 1.44947 6.66850 -0.024113 0.058616 -0.073852 19.99722 1.44947 2.60915 0.024113 0.058616 0.073852 9.93437 6.67594 2.72580 0.024113 -0.058616 0.073852 9.25019 6.67594 6.78515 -0.024113 -0.058616 -0.073852 3.80290 2.05033 3.13116 0.013461 0.027287 0.017383 15.38167 2.05033 6.37978 -0.013461 0.027287 -0.017383 25.44451 6.07508 6.26313 -0.013461 -0.027287 -0.017383 13.86574 6.07508 3.01451 0.013461 -0.027287 0.017383 22.98408 3.23618 2.51479 -0.016508 -0.009999 0.010740 16.32617 3.23618 6.76286 0.016508 -0.009999 -0.010740 6.26333 4.88923 6.87951 0.016508 0.009999 -0.010740 12.92124 4.88923 2.63144 -0.016508 0.009999 0.010740 13.27686 -0.00000 7.80543 -0.010701 -0.000000 -0.027038 5.90770 -0.00000 1.70552 0.010701 -0.000000 0.027038 12.31589 -0.00000 9.08081 0.021315 -0.000000 0.010718 6.86868 -0.00000 0.43014 -0.021315 -0.000000 -0.010718 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6843432649 eV energy without entropy= -676.6843432649 energy(sigma->0) = -676.68434326 d Force = 0.5846836E-02[ 0.393E-02, 0.776E-02] d Energy = 0.5655401E-02 0.191E-03 d Force = 0.1313589E+00[ 0.124E+00, 0.139E+00] d Ewald =-0.1462164E+00 0.278E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005655 1 .order -0.005568 -0.007530 -0.003607 (g-gl).g = 0.309E-01 g.g = 0.310E-01 gl.gl = 0.344E-01 g(Force) = 0.304E-01 g(Stress)= 0.512E-03 ortho =-0.117E-02 gamma = 0.89716 trial = 0.25180 opt step = 0.43965 (harmonic = 0.48327) maximal distance =0.02882259 next E = -676.685725 (d E = -0.00704) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3799282E-02 (-0.3603052E+00) number of electron 559.9999996 magnetization augmentation part 35.1364568 magnetization free energy = -0.676680540536E+03 energy without entropy= -0.676680540536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.6168136E-02 (-0.7495746E-02) number of electron 559.9999996 magnetization augmentation part 35.1303076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 0.9424 free energy = -0.676686708672E+03 energy without entropy= -0.676686708672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.5609021E-03 (-0.1230630E-03) number of electron 559.9999996 magnetization augmentation part 35.1306805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 1.0815 1.7862 free energy = -0.676686147770E+03 energy without entropy= -0.676686147770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.9474558E-04 (-0.1024521E-03) number of electron 559.9999996 magnetization augmentation part 35.1320705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.1808 0.9936 0.9936 free energy = -0.676686053025E+03 energy without entropy= -0.676686053025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9782729E-05 (-0.1648821E-04) number of electron 559.9999996 magnetization augmentation part 35.1318540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.4412 0.8155 1.1099 1.1099 free energy = -0.676686062807E+03 energy without entropy= -0.676686062807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.1540408E-05 (-0.3031250E-05) number of electron 559.9999996 magnetization augmentation part 35.1318540 magnetization free energy = -0.676686064348E+03 energy without entropy= -0.676686064348E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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-0.020910 0.000000 -0.027172 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6860643479 eV energy without entropy= -676.6860643479 energy(sigma->0) = -676.68606435 d Force = 0.1871409E-02[ 0.808E-03, 0.293E-02] d Energy = 0.1721083E-02 0.150E-03 d Force = 0.8919634E-01[ 0.850E-01, 0.934E-01] d Ewald =-0.1144589E+00 0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2778259E-02 (-0.1399068E+00) number of electron 559.9999997 magnetization augmentation part 35.1360730 magnetization free energy = -0.676688841067E+03 energy without entropy= -0.676688841067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.2285405E-02 (-0.2819495E-02) number of electron 559.9999997 magnetization augmentation part 35.1326875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.676691126472E+03 energy without entropy= -0.676691126472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.2124721E-03 (-0.5485336E-04) number of electron 559.9999997 magnetization augmentation part 35.1325028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 1.0519 1.7744 free energy = -0.676690914000E+03 energy without entropy= -0.676690914000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3225075E-04 (-0.3824195E-04) number of electron 559.9999997 magnetization augmentation part 35.1333560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.1822 0.9643 0.9643 free energy = -0.676690881749E+03 energy without entropy= -0.676690881749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.3820205E-05 (-0.6399256E-05) number of electron 559.9999997 magnetization augmentation part 35.1333560 magnetization free energy = -0.676690885569E+03 energy without entropy= -0.676690885569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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10235.47850 0.06328 0.00335 4.71436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.0522598 0.4344300 -0.0865766 0.0000000 0.0000000 -0.0153986 in kB -0.0525928 0.4371982 -0.0871283 0.0000000 0.0000000 -0.0154967 external PRESSURE = 0.0991591 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1592.03 direct lattice vectors reciprocal lattice vectors 20.133520162 0.000000000 -0.235632754 0.049724688 -0.061565938 0.004808371 10.066760081 8.121373834 -0.117816377 0.000000000 0.123131877 0.000000000 -0.942584753 0.000000000 9.747528506 0.001202024 0.000000000 0.102706343 length of vectors 20.134898979 12.934846431 9.792996374 0.079284486 0.123131877 0.102713377 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.022837 20.68168 1.76554 5.95472 -0.018896 0.000066 0.009243 18.64277 1.76554 3.32154 0.018896 0.000066 -0.009243 8.57601 6.35584 3.43936 0.018896 -0.000066 -0.009243 10.61492 6.35584 6.07254 -0.018896 -0.000066 0.009243 19.31039 1.44779 6.65793 -0.048771 0.003567 -0.055074 20.01406 1.44779 2.61833 0.048771 0.003567 0.055074 9.94730 6.67358 2.73614 0.048771 -0.003567 0.055074 9.24363 6.67358 6.77575 -0.048771 -0.003567 -0.055074 3.80499 2.05069 3.13196 0.013288 0.008435 0.010608 15.38594 2.05069 6.37993 -0.013288 0.008435 -0.010608 25.45270 6.07069 6.26212 -0.013288 -0.008435 -0.010608 13.87175 6.07069 3.01415 0.013288 -0.008435 0.010608 22.99454 3.23661 2.51027 -0.004736 -0.015685 0.015686 16.32992 3.23661 6.76599 0.004736 -0.015685 -0.015686 6.26316 4.88477 6.88381 0.004736 0.015685 -0.015686 12.92778 4.88477 2.62809 -0.004736 0.015685 0.015686 13.28107 -0.00000 7.80888 -0.017040 -0.000000 -0.028125 5.90987 -0.00000 1.70302 0.017040 -0.000000 0.028125 12.32014 -0.00000 9.08431 0.020564 -0.000000 0.003250 6.87080 -0.00000 0.42759 -0.020564 -0.000000 -0.003250 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6908855691 eV energy without entropy= -676.6908855691 energy(sigma->0) = -676.69088557 d Force = 0.4907205E-02[ 0.391E-02, 0.591E-02] d Energy = 0.4821221E-02 0.860E-04 d Force = 0.2330151E+00[ 0.233E+00, 0.233E+00] d Ewald =-0.4048921E-01 0.274E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004821 1 .order -0.004803 -0.005781 -0.003825 (g-gl).g = 0.120E-01 g.g = 0.189E-01 gl.gl = 0.310E-01 g(Force) = 0.187E-01 g(Stress)= 0.149E-03 ortho = 0.279E-02 gamma = 0.38812 trial = 0.28937 opt step = 0.85547 (harmonic = 0.85547) maximal distance =0.02230248 next E = -676.694609 (d E = -0.00854) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3962059E-02 (-0.5345588E+00) number of electron 559.9999994 magnetization augmentation part 35.1412633 magnetization free energy = -0.676686919690E+03 energy without entropy= -0.676686919690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.8627643E-02 (-0.1061711E-01) number of electron 559.9999994 magnetization augmentation part 35.1348478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 0.9389 free energy = -0.676695547332E+03 energy without entropy= -0.676695547332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.8072813E-03 (-0.2046163E-03) number of electron 559.9999994 magnetization augmentation part 35.1341764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 1.0489 1.7974 free energy = -0.676694740051E+03 energy without entropy= -0.676694740051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1220104E-03 (-0.1452278E-03) number of electron 559.9999994 magnetization augmentation part 35.1357138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 2.1887 0.9683 0.9683 free energy = -0.676694618041E+03 energy without entropy= -0.676694618041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1596651E-04 (-0.2427023E-04) number of electron 559.9999994 magnetization augmentation part 35.1354708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.3686 1.0834 1.0834 0.8165 free energy = -0.676694634007E+03 energy without entropy= -0.676694634007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.2143133E-05 (-0.4976992E-05) number of electron 559.9999994 magnetization augmentation part 35.1354708 magnetization free energy = -0.676694636150E+03 energy without entropy= -0.676694636150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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10127.50527 10338.09431 10235.89689 0.06323 0.00335 4.50586 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.5150453 0.3500416 -0.2165604 0.0000000 0.0000000 0.0973384 in kB 0.5182430 0.3522148 -0.2179049 0.0000000 0.0000000 0.0979427 external PRESSURE = 0.2175176 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1592.29 direct lattice vectors reciprocal lattice vectors 20.138289324 0.000000000 -0.237475823 0.049713392 -0.061584277 0.004811709 10.069144662 8.118955389 -0.118737912 0.000000000 0.123168555 0.000000000 -0.943673719 0.000000000 9.749803392 0.001210868 0.000000000 0.102683370 length of vectors 20.139689463 12.935192674 9.795365550 0.079291847 0.123168555 0.102690509 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.043040 6.87166 -0.00000 0.42521 -0.019814 -0.000000 0.043040 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6946361505 eV energy without entropy= -676.6946361505 energy(sigma->0) = -676.69463615 d Force = 0.3832085E-02[ 0.220E-04, 0.764E-02] d Energy = 0.3750581E-02 0.815E-04 d Force = 0.4539743E+00[ 0.454E+00, 0.454E+00] d Ewald =-0.7898798E-01 0.533E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2241552E-02 (-0.9296359E-01) number of electron 559.9999990 magnetization augmentation part 35.1372488 magnetization free energy = -0.676696875560E+03 energy without entropy= -0.676696875560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1544716E-02 (-0.1837419E-02) number of electron 559.9999990 magnetization augmentation part 35.1338438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 0.9353 free energy = -0.676698420275E+03 energy without entropy= -0.676698420275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1278926E-03 (-0.2775314E-04) number of electron 559.9999990 magnetization augmentation part 35.1333509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 1.0039 2.1188 free energy = -0.676698292383E+03 energy without entropy= -0.676698292383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.9798816E-05 (-0.3074076E-04) number of electron 559.9999990 magnetization augmentation part 35.1339091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2503 0.9451 0.9451 free energy = -0.676698282584E+03 energy without entropy= -0.676698282584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.2330416E-06 (-0.5245939E-05) number of electron 559.9999990 magnetization augmentation part 35.1339091 magnetization free energy = -0.676698282817E+03 energy without entropy= -0.676698282817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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1.76373 5.95557 0.014622 -0.031944 -0.004901 18.65308 1.76373 3.31880 -0.014622 -0.031944 0.004901 8.58271 6.35439 3.43786 -0.014622 0.031944 0.004901 10.61395 6.35439 6.07463 0.014622 0.031944 -0.004901 19.30575 1.44701 6.64481 -0.096185 -0.087161 -0.022386 20.03166 1.44701 2.62957 0.096185 -0.087161 0.022386 9.96128 6.67112 2.74863 0.096185 0.087161 0.022386 9.23537 6.67112 6.76387 -0.096185 0.087161 -0.022386 3.80741 2.05155 3.13303 0.009169 0.007411 0.003939 15.38925 2.05155 6.37946 -0.009169 0.007411 -0.003939 25.45962 6.06657 6.26040 -0.009169 -0.007411 -0.003939 13.87778 6.06657 3.01397 0.009169 -0.007411 0.003939 23.00444 3.23688 2.50609 -0.042648 -0.008857 -0.011352 16.33297 3.23688 6.76828 0.042648 -0.008857 0.011352 6.26259 4.88125 6.88734 0.042648 0.008857 0.011352 12.93406 4.88125 2.62515 -0.042648 0.008857 -0.011352 13.28414 -0.00000 7.81132 0.001575 -0.000000 -0.036674 5.91251 -0.00000 1.70117 -0.001575 -0.000000 0.036674 12.32460 -0.00000 9.08793 0.019494 -0.000000 -0.034376 6.87206 -0.00000 0.42456 -0.019494 -0.000000 0.034376 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6982828171 eV energy without entropy= -676.6982828171 energy(sigma->0) = -676.69828282 d Force = 0.3608849E-02[ 0.327E-02, 0.395E-02] d Energy = 0.3646667E-02-0.378E-04 d Force = 0.1595168E+01[ 0.160E+01, 0.159E+01] d Ewald = 0.1190699E+01 0.404E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003647 1 .order -0.003610 -0.003952 -0.003268 (g-gl).g = 0.314E-01 g.g = 0.288E-01 gl.gl = 0.189E-01 g(Force) = 0.286E-01 g(Stress)= 0.168E-03 ortho =-0.476E-04 gamma = 1.66177 trial = 0.13774 opt step = 0.55098 (harmonic = 0.79605) maximal distance =0.02494510 next E = -676.706055 (d E = -0.01142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5675722E-02 (-0.8363043E+00) number of electron 559.9999979 magnetization augmentation part 35.1394103 magnetization free energy = -0.676692606862E+03 energy without entropy= -0.676692606862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1354398E-01 (-0.1617838E-01) number of electron 559.9999979 magnetization augmentation part 35.1297262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9234 0.9234 free energy = -0.676706150845E+03 energy without entropy= -0.676706150845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1191389E-02 (-0.2446778E-03) number of electron 559.9999979 magnetization augmentation part 35.1275403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 1.0043 2.1137 free energy = -0.676704959456E+03 energy without entropy= -0.676704959456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1375186E-03 (-0.2792524E-03) number of electron 559.9999979 magnetization augmentation part 35.1288291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 2.2446 0.9461 0.9461 free energy = -0.676704821937E+03 energy without entropy= -0.676704821937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.1013871E-04 (-0.4920005E-04) number of electron 559.9999979 magnetization augmentation part 35.1292208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 2.4030 1.0940 1.0940 0.8245 free energy = -0.676704832076E+03 energy without entropy= -0.676704832076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.2212844E-05 (-0.9659192E-05) number of electron 559.9999979 magnetization augmentation part 35.1292208 magnetization free energy = -0.676704829863E+03 energy without entropy= -0.676704829863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.42261 -0.018557 0.000000 0.007807 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7048298629 eV energy without entropy= -676.7048298629 energy(sigma->0) = -676.70482986 d Force = 0.6556362E-02[ 0.330E-02, 0.981E-02] d Energy = 0.6547046E-02 0.932E-05 d Force = 0.4811481E+01[ 0.483E+01, 0.479E+01] d Ewald = 0.3599539E+01 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.2179246E-02 (-0.1938710E+00) number of electron 559.9999979 magnetization augmentation part 35.1315648 magnetization free energy = -0.676702652829E+03 energy without entropy= -0.676702652829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.3209533E-02 (-0.3812447E-02) number of electron 559.9999979 magnetization augmentation part 35.1267582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 0.9343 free energy = -0.676705862362E+03 energy without entropy= -0.676705862362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2697540E-03 (-0.5743132E-04) number of electron 559.9999979 magnetization augmentation part 35.1259803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5640 1.0036 2.1244 free energy = -0.676705592608E+03 energy without entropy= -0.676705592608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2369309E-04 (-0.6448033E-04) number of electron 559.9999979 magnetization augmentation part 35.1267280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.2510 0.9454 0.9454 free energy = -0.676705568915E+03 energy without entropy= -0.676705568915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1311062E-05 (-0.1124611E-04) number of electron 559.9999979 magnetization augmentation part 35.1268690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.4074 1.0959 1.0959 0.8272 free energy = -0.676705570226E+03 energy without entropy= -0.676705570226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4681 total energy-change (2. order) : 0.1067921E-05 (-0.2218645E-05) number of electron 559.9999979 magnetization augmentation part 35.1268690 magnetization free energy = -0.676705569158E+03 energy without entropy= -0.676705569158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9056 2 -35.9056 3 -35.4946 4 -35.4946 5 -35.4108 6 -35.4108 7 -35.4108 8 -35.4108 9 -39.4776 10 -40.3760 11 -39.4410 12 -39.4410 13 -39.3558 14 -39.3558 15 -39.3558 16 -39.3558 17 -95.2502 18 -95.2502 19 -95.2502 20 -95.2502 21 -95.0747 22 -95.0747 23 -95.0747 24 -95.0747 25 -94.0686 26 -94.0686 27 -94.0574 28 -94.0574 29 -93.4393 30 -93.4393 31 -93.4393 32 -93.4393 33 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VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.15 direct lattice vectors reciprocal lattice vectors 20.151672239 0.000000000 -0.240976029 0.049681287 -0.061618662 0.004817996 10.075836120 8.114424831 -0.120488014 0.000000000 0.123237324 0.000000000 -0.945943597 0.000000000 9.754200086 0.001227369 0.000000000 0.102638967 length of vectors 20.153112998 12.937576327 9.799960643 0.079298820 0.123237324 0.102646305 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 -.107E-04 0.669E+02 0.136E+03 0.651E-12 -.669E+02 0.117E+01 0.000E+00 0.935E-03 0.316E-02 0.413E-06 0.717E-03 0.137E+03 0.107E-04 -.669E+02 -.136E+03 0.195E-12 0.669E+02 -.117E+01 0.000E+00 -.935E-03 -.316E-02 -.413E-06 -.717E-03 -.139E+03 -.113E-05 0.849E+02 0.139E+03 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0.012918 -0.000408 15.39467 2.05291 6.37878 -0.008610 0.012918 0.000408 25.47051 6.06151 6.25829 -0.008610 -0.012918 0.000408 13.88689 6.06151 3.01396 0.008610 -0.012918 -0.000408 23.01807 3.23723 2.50074 -0.020254 -0.011974 -0.004194 16.33934 3.23723 6.77151 0.020254 -0.011974 0.004194 6.26350 4.87719 6.89199 0.020254 0.011974 0.004194 12.94223 4.87719 2.62123 -0.020254 0.011974 -0.004194 13.28952 -0.00000 7.81356 -0.036039 0.000000 -0.022998 5.91621 -0.00000 1.69967 0.036039 -0.000000 0.022998 12.33190 -0.00000 9.09155 0.018156 -0.000000 0.004736 6.87383 -0.00000 0.42168 -0.018156 0.000000 -0.004736 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7055691582 eV energy without entropy= -676.7055691582 energy(sigma->0) = -676.70556916 d Force = 0.7894450E-03[-0.114E-04, 0.159E-02] d Energy = 0.7392953E-03 0.501E-04 d Force = 0.2332035E+01[ 0.234E+01, 0.233E+01] d Ewald = 0.1748015E+01 0.584E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1833112E-02 (-0.1799601E+00) number of electron 559.9999981 magnetization augmentation part 35.1264677 magnetization free energy = -0.676707403338E+03 energy without entropy= -0.676707403338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.3124138E-02 (-0.3610317E-02) number of electron 559.9999981 magnetization augmentation part 35.1258327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 0.9834 free energy = -0.676710527476E+03 energy without entropy= -0.676710527476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2508388E-03 (-0.5765377E-04) number of electron 559.9999981 magnetization augmentation part 35.1261548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 1.1132 1.7390 free energy = -0.676710276637E+03 energy without entropy= -0.676710276637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2987187E-04 (-0.4578791E-04) number of electron 559.9999981 magnetization augmentation part 35.1264535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 2.1431 1.0109 1.0109 free energy = -0.676710246765E+03 energy without entropy= -0.676710246765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.7222530E-05 (-0.6784096E-05) number of electron 559.9999981 magnetization augmentation part 35.1264535 magnetization free energy = -0.676710253988E+03 energy without entropy= -0.676710253988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9053 2 -35.9053 3 -35.4929 4 -35.4929 5 -35.4104 6 -35.4104 7 -35.4104 8 -35.4104 9 -39.4766 10 -40.3676 11 -39.4402 12 -39.4402 13 -39.3562 14 -39.3562 15 -39.3562 16 -39.3562 17 -95.2506 18 -95.2506 19 -95.2506 20 -95.2506 21 -95.0729 22 -95.0729 23 -95.0729 24 -95.0729 25 -94.0677 26 -94.0677 27 -94.0670 28 -94.0670 29 -93.4392 30 -93.4392 31 -93.4392 32 -93.4392 33 -74.6231 34 -74.6230 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.16 direct lattice vectors reciprocal lattice vectors 20.155281819 0.000000000 -0.240887987 0.049672366 -0.061629867 0.004817741 10.077640910 8.112949483 -0.120443993 0.000000000 0.123259735 0.000000000 -0.946069648 0.000000000 9.754264677 0.001226692 0.000000000 0.102638238 length of vectors 20.156721267 12.938056360 9.800037101 0.079301924 0.123259735 0.102645568 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 -.109E-04 0.671E+02 0.135E+03 0.167E-10 -.670E+02 0.117E+01 -.678E-20 -.398E-02 0.226E-02 0.386E-06 0.148E-02 0.137E+03 0.109E-04 -.671E+02 -.135E+03 -.173E-10 0.670E+02 -.117E+01 0.678E-20 0.398E-02 -.226E-02 -.386E-06 -.148E-02 -.139E+03 -.246E-06 0.847E+02 0.139E+03 -.330E-11 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-0.000323 15.39673 2.05340 6.37864 -0.011417 0.010098 0.000323 25.47437 6.05955 6.25820 -0.011417 -0.010098 0.000323 13.89012 6.05955 3.01429 0.011417 -0.010098 -0.000323 23.02241 3.23706 2.49987 0.013060 -0.016323 0.014401 16.34208 3.23706 6.77262 -0.013060 -0.016323 -0.014401 6.26444 4.87589 6.89306 -0.013060 0.016323 -0.014401 12.94477 4.87589 2.62032 0.013060 0.016323 0.014401 13.29126 -0.00000 7.81377 -0.027146 0.000000 -0.023644 5.91796 -0.00000 1.69960 0.027146 0.000000 0.023644 12.33495 -0.00000 9.09236 0.018594 0.000000 0.006890 6.87426 -0.00000 0.42102 -0.018594 0.000000 -0.006890 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7102539879 eV energy without entropy= -676.7102539879 energy(sigma->0) = -676.71025399 d Force = 0.4585131E-02[ 0.351E-02, 0.567E-02] d Energy = 0.4684830E-02-0.997E-04 d Force = 0.1059957E+01[ 0.106E+01, 0.106E+01] d Ewald = 0.1548053E+01-0.488E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004685 1 .order -0.004688 -0.005769 -0.003608 (g-gl).g = 0.207E-01 g.g = 0.225E-01 gl.gl = 0.288E-01 g(Force) = 0.218E-01 g(Stress)= 0.661E-03 ortho =-0.423E-03 gamma = 0.71816 trial = 0.26018 opt step = 0.69474 (harmonic = 0.69474) maximal distance =0.02410865 next E = -676.713271 (d E = -0.00770) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4929337E-02 (-0.5018334E+00) number of electron 559.9999986 magnetization augmentation part 35.1255209 magnetization free energy = -0.676705317429E+03 energy without entropy= -0.676705317429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.8653790E-02 (-0.9987712E-02) number of electron 559.9999986 magnetization augmentation part 35.1246111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 0.9896 free energy = -0.676713971219E+03 energy without entropy= -0.676713971219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.6965612E-03 (-0.1592015E-03) number of electron 559.9999986 magnetization augmentation part 35.1249006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 1.1109 1.7499 free energy = -0.676713274658E+03 energy without entropy= -0.676713274658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8646303E-04 (-0.1257450E-03) number of electron 559.9999986 magnetization augmentation part 35.1253095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.1524 1.0119 1.0119 free energy = -0.676713188195E+03 energy without entropy= -0.676713188195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) :-0.1982503E-04 (-0.1867730E-04) number of electron 559.9999986 magnetization augmentation part 35.1250978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 2.4212 1.1408 1.1408 0.8071 free energy = -0.676713208020E+03 energy without entropy= -0.676713208020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.3928879E-05 (-0.3391280E-05) number of electron 559.9999986 magnetization augmentation part 35.1250978 magnetization free energy = -0.676713211949E+03 energy without entropy= -0.676713211949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9049 2 -35.9049 3 -35.4885 4 -35.4885 5 -35.4097 6 -35.4097 7 -35.4097 8 -35.4097 9 -39.4755 10 -40.3502 11 -39.4396 12 -39.4396 13 -39.3572 14 -39.3572 15 -39.3572 16 -39.3572 17 -95.2518 18 -95.2518 19 -95.2518 20 -95.2518 21 -95.0693 22 -95.0693 23 -95.0693 24 -95.0693 25 -94.0656 26 -94.0656 27 -94.0831 28 -94.0831 29 -93.4387 30 -93.4387 31 -93.4387 32 -93.4387 33 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VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.17 direct lattice vectors reciprocal lattice vectors 20.161310783 0.000000000 -0.240740933 0.049657472 -0.061648592 0.004817315 10.080655392 8.110485258 -0.120370467 0.000000000 0.123297185 0.000000000 -0.946280188 0.000000000 9.754372562 0.001225562 0.000000000 0.102637019 length of vectors 20.162748044 12.938859041 9.800164808 0.079307124 0.123297185 0.102644336 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 -.110E-04 0.673E+02 0.135E+03 -.724E-11 -.672E+02 0.117E+01 0.000E+00 -.120E-01 0.116E-02 0.339E-06 0.139E-02 0.136E+03 0.110E-04 -.673E+02 -.135E+03 -.899E-11 0.672E+02 -.117E+01 0.000E+00 0.120E-01 -.116E-02 -.339E-06 -.139E-02 -.139E+03 0.125E-05 0.844E+02 0.138E+03 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2.05422 3.13521 0.016100 0.005880 -0.000199 15.40017 2.05422 6.37842 -0.016100 0.005880 0.000199 25.48083 6.05627 6.25805 -0.016100 -0.005880 0.000199 13.89551 6.05627 3.01484 0.016100 -0.005880 -0.000199 23.02968 3.23676 2.49842 0.069032 -0.023373 0.045336 16.34666 3.23676 6.77447 -0.069032 -0.023373 -0.045336 6.26601 4.87373 6.89484 -0.069032 0.023373 -0.045336 12.94902 4.87373 2.61879 0.069032 0.023373 0.045336 13.29416 -0.00000 7.81414 -0.011707 -0.000000 -0.024889 5.92087 -0.00000 1.69949 0.011707 -0.000000 0.024889 12.34005 -0.00000 9.09372 0.019373 -0.000000 0.011093 6.87498 -0.00000 0.41991 -0.019373 -0.000000 -0.011093 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7132119488 eV energy without entropy= -676.7132119488 energy(sigma->0) = -676.71321195 d Force = 0.2762255E-02[-0.330E-03, 0.585E-02] d Energy = 0.2957961E-02-0.196E-03 d Force = 0.1786238E+01[ 0.180E+01, 0.178E+01] d Ewald = 0.2604706E+01-0.818E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2893141E-02 (-0.1297996E+00) number of electron 559.9999988 magnetization augmentation part 35.1249135 magnetization free energy = -0.676716101161E+03 energy without entropy= -0.676716101161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.2099370E-02 (-0.2447967E-02) number of electron 559.9999988 magnetization augmentation part 35.1267918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 free energy = -0.676718200531E+03 energy without entropy= -0.676718200531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.1704191E-03 (-0.4133368E-04) number of electron 559.9999988 magnetization augmentation part 35.1276706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 1.0084 2.0075 free energy = -0.676718030112E+03 energy without entropy= -0.676718030112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1730920E-04 (-0.3866003E-04) number of electron 559.9999988 magnetization augmentation part 35.1277808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 2.2758 0.9390 0.9390 free energy = -0.676718012803E+03 energy without entropy= -0.676718012803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.4537018E-05 (-0.6440519E-05) number of electron 559.9999988 magnetization augmentation part 35.1277808 magnetization free energy = -0.676718017340E+03 energy without entropy= -0.676718017340E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9062 2 -35.9062 3 -35.4885 4 -35.4885 5 -35.4093 6 -35.4093 7 -35.4093 8 -35.4093 9 -39.4720 10 -40.3520 11 -39.4401 12 -39.4401 13 -39.3540 14 -39.3540 15 -39.3540 16 -39.3540 17 -95.2511 18 -95.2511 19 -95.2511 20 -95.2511 21 -95.0666 22 -95.0666 23 -95.0666 24 -95.0666 25 -94.0670 26 -94.0670 27 -94.0895 28 -94.0895 29 -93.4381 30 -93.4381 31 -93.4381 32 -93.4381 33 -74.6206 34 -74.6206 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.04 direct lattice vectors reciprocal lattice vectors 20.163775305 0.000000000 -0.240134591 0.049651239 -0.061661521 0.004815770 10.081887653 8.108784738 -0.120067296 0.000000000 0.123323042 0.000000000 -0.946101732 0.000000000 9.754437250 0.001222313 0.000000000 0.102636001 length of vectors 20.165205161 12.938750509 9.800211965 0.079313179 0.123323042 0.102643279 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 -.114E-04 0.673E+02 0.135E+03 0.981E-11 -.673E+02 0.116E+01 0.000E+00 -.125E-01 0.500E-02 0.440E-06 0.303E-02 0.136E+03 0.114E-04 -.673E+02 -.135E+03 -.153E-10 0.673E+02 -.116E+01 0.000E+00 0.125E-01 -.500E-02 -.440E-06 -.303E-02 -.139E+03 0.201E-05 0.842E+02 0.138E+03 -.120E-11 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0.009326 -0.000392 15.40152 2.05457 6.37873 -0.016247 0.009326 0.000392 25.48340 6.05422 6.25866 -0.016247 -0.009326 0.000392 13.89805 6.05422 3.01550 0.016247 -0.009326 -0.000392 23.03326 3.23626 2.49862 0.055786 -0.017016 0.036571 16.34819 3.23626 6.77555 -0.055786 -0.017016 -0.036571 6.26630 4.87253 6.89561 -0.055786 0.017016 -0.036571 12.95137 4.87253 2.61869 0.055786 0.017016 0.036571 13.29536 -0.00000 7.81453 -0.001441 -0.000000 -0.027901 5.92231 -0.00000 1.69978 0.001441 -0.000000 0.027901 12.34266 -0.00000 9.09486 0.017794 -0.000000 0.004428 6.87501 -0.00000 0.41944 -0.017794 -0.000000 -0.004428 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7180173397 eV energy without entropy= -676.7180173397 energy(sigma->0) = -676.71801734 d Force = 0.4629990E-02[ 0.426E-02, 0.500E-02] d Energy = 0.4805391E-02-0.175E-03 d Force = 0.2738050E-01[ 0.340E-01, 0.208E-01] d Ewald = 0.1018686E+01-0.991E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004805 1 .order -0.004785 -0.005160 -0.004410 (g-gl).g = 0.332E-01 g.g = 0.349E-01 gl.gl = 0.225E-01 g(Force) = 0.343E-01 g(Stress)= 0.624E-03 ortho =-0.450E-03 gamma = 1.47857 trial = 0.15077 opt step = 0.60307 (harmonic = 1.03681) maximal distance =0.03076940 next E = -676.730954 (d E = -0.01774) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6951429E-02 (-0.1166946E+01) number of electron 559.9999989 magnetization augmentation part 35.1265147 magnetization free energy = -0.676711061374E+03 energy without entropy= -0.676711061374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.1839829E-01 (-0.2146601E-01) number of electron 559.9999989 magnetization augmentation part 35.1330144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 0.9100 free energy = -0.676729459666E+03 energy without entropy= -0.676729459666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.1510192E-02 (-0.3549224E-03) number of electron 559.9999989 magnetization augmentation part 35.1346674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 1.0096 2.0354 free energy = -0.676727949475E+03 energy without entropy= -0.676727949475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1897773E-03 (-0.3399086E-03) number of electron 559.9999989 magnetization augmentation part 35.1345019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.2814 0.9433 0.9433 free energy = -0.676727759697E+03 energy without entropy= -0.676727759697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.3921441E-04 (-0.5814490E-04) number of electron 559.9999989 magnetization augmentation part 35.1336010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.3985 1.0921 1.0921 0.8172 free energy = -0.676727798912E+03 energy without entropy= -0.676727798912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.5284528E-06 (-0.1196077E-04) number of electron 559.9999989 magnetization augmentation part 35.1334360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 2.4132 1.1238 1.1238 0.8284 0.8284 free energy = -0.676727799440E+03 energy without entropy= -0.676727799440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3906 total energy-change (2. order) : 0.3353023E-05 (-0.1091993E-05) number of electron 559.9999989 magnetization augmentation part 35.1334360 magnetization free energy = -0.676727796087E+03 energy without entropy= -0.676727796087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9104 2 -35.9104 3 -35.4908 4 -35.4908 5 -35.4088 6 -35.4088 7 -35.4088 8 -35.4088 9 -39.4596 10 -40.3616 11 -39.4418 12 -39.4418 13 -39.3426 14 -39.3426 15 -39.3426 16 -39.3426 17 -95.2475 18 -95.2475 19 -95.2475 20 -95.2475 21 -95.0598 22 -95.0598 23 -95.0598 24 -95.0598 25 -94.0710 26 -94.0710 27 -94.1096 28 -94.1096 29 -93.4365 30 -93.4365 31 -93.4365 32 -93.4365 33 -74.6150 34 -74.6150 35 -74.6150 36 -74.6150 37 -74.6688 38 -74.6689 39 -74.6688 40 -74.6689 41 -74.7675 42 -74.7675 43 -74.7675 44 -74.7675 45 -74.9138 46 -74.9138 47 -74.9138 48 -74.9138 49 -74.7799 50 -74.7799 51 -74.7799 52 -74.7799 53 -74.6731 54 -74.6731 55 -74.6731 56 -74.6731 57 -74.8114 58 -74.8114 59 -74.8114 60 -74.8114 61 -74.3562 62 -74.3562 63 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-0.001683 -0.011815 12.95843 4.86892 2.61838 0.017581 -0.001683 0.011815 13.29896 -0.00000 7.81568 0.029960 0.000000 -0.037091 5.92664 -0.00000 1.70064 -0.029960 0.000000 0.037091 12.35051 -0.00000 9.09827 0.012898 0.000000 -0.014846 6.87509 -0.00000 0.41805 -0.012898 0.000000 0.014846 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7277960870 eV energy without entropy= -676.7277960870 energy(sigma->0) = -676.72779609 d Force = 0.9398684E-02[ 0.601E-02, 0.128E-01] d Energy = 0.9778747E-02-0.380E-03 d Force = 0.1617962E+00[ 0.222E+00, 0.102E+00] d Ewald = 0.3143887E+01-0.298E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6753139E-01 (-0.4667260E+01) number of electron 560.0000026 magnetization augmentation part 35.1297839 magnetization free energy = -0.676660268047E+03 energy without entropy= -0.676660268047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.7240970E-01 (-0.8452519E-01) number of electron 560.0000026 magnetization augmentation part 35.1456821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 0.9060 free energy = -0.676732677748E+03 energy without entropy= -0.676732677748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5909687E-02 (-0.1411446E-02) number of electron 560.0000026 magnetization augmentation part 35.1461483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 1.0140 2.0401 free energy = -0.676726768061E+03 energy without entropy= -0.676726768061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.9210816E-03 (-0.1304316E-02) number of electron 560.0000026 magnetization augmentation part 35.1444458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.2916 0.9405 0.9405 free energy = -0.676725846979E+03 energy without entropy= -0.676725846979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1780680E-03 (-0.2313877E-03) number of electron 560.0000026 magnetization augmentation part 35.1430367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 2.3936 1.0880 1.0880 0.8169 free energy = -0.676726025047E+03 energy without entropy= -0.676726025047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.9383926E-05 (-0.4486899E-04) number of electron 560.0000026 magnetization augmentation part 35.1429061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 2.4103 1.1409 1.1409 0.8306 0.8306 free energy = -0.676726015663E+03 energy without entropy= -0.676726015663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1498041E-04 (-0.5377148E-05) number of electron 560.0000026 magnetization augmentation part 35.1425856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 2.5770 1.4238 1.4238 0.8518 0.9579 0.9579 free energy = -0.676726000683E+03 energy without entropy= -0.676726000683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) : 0.1896391E-05 (-0.2177075E-05) number of electron 560.0000026 magnetization augmentation part 35.1425856 magnetization free energy = -0.676725998787E+03 energy without entropy= -0.676725998787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9191 2 -35.9191 3 -35.4959 4 -35.4959 5 -35.4078 6 -35.4078 7 -35.4078 8 -35.4078 9 -39.4335 10 -40.3787 11 -39.4457 12 -39.4457 13 -39.3189 14 -39.3189 15 -39.3189 16 -39.3189 17 -95.2398 18 -95.2398 19 -95.2398 20 -95.2398 21 -95.0458 22 -95.0458 23 -95.0458 24 -95.0458 25 -94.0803 26 -94.0803 27 -94.1503 28 -94.1503 29 -93.4333 30 -93.4333 31 -93.4333 32 -93.4333 33 -74.6030 34 -74.6030 35 -74.6030 36 -74.6030 37 -74.6392 38 -74.6392 39 -74.6392 40 -74.6392 41 -74.7405 42 -74.7405 43 -74.7405 44 -74.7405 45 -74.9036 46 -74.9036 47 -74.9036 48 -74.9036 49 -74.7745 50 -74.7745 51 -74.7745 52 -74.7745 53 -74.6460 54 -74.6460 55 -74.6460 56 -74.6460 57 -74.8381 58 -74.8381 59 -74.8381 60 -74.8381 61 -74.3549 62 -74.3549 63 -74.3549 64 -74.3549 65 -75.7113 66 -75.7113 67 -75.1141 68 -75.1141 69 -75.4648 70 -75.4648 71 -75.4648 72 -75.4648 73 -75.1512 74 -75.1512 75 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-.166E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.55437 -0.00000 3.97932 -0.032212 -0.000000 -0.006209 5.68709 -0.00000 5.54102 0.032212 -0.000000 0.006209 2.86742 -0.00000 8.99972 0.011094 -0.000000 0.024636 16.37404 -0.00000 0.52062 -0.011094 -0.000000 -0.024636 23.27428 4.92471 7.98180 -0.009453 0.006885 0.005918 16.15314 4.92471 1.30386 0.009453 0.006885 -0.005918 6.06016 3.16877 1.42120 0.009453 -0.006885 -0.005918 13.18130 3.16877 8.09914 -0.009453 -0.006885 0.005918 9.62073 -0.00000 4.76017 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.57424 4.04674 4.81884 0.000000 -0.000000 -0.000000 14.66722 4.04674 4.70150 0.000000 -0.000000 -0.000000 19.97888 4.02292 2.20101 0.027848 0.031051 -0.034680 19.44854 4.02292 7.08465 -0.027848 0.031051 0.034680 9.35556 4.07056 7.20199 -0.027848 -0.031051 0.034680 9.88590 4.07056 2.31835 0.027848 -0.031051 -0.034680 21.64573 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12.36622 -0.00000 9.10509 0.003016 -0.000000 -0.054296 6.87525 -0.00000 0.41526 -0.003016 -0.000000 0.054296 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7259987866 eV energy without entropy= -676.7259987866 energy(sigma->0) = -676.72599879 d Force =-0.2135707E-02[-0.163E-01, 0.120E-01] d Energy =-0.1797300E-02-0.338E-03 d Force = 0.6835094E+00[ 0.924E+00, 0.443E+00] d Ewald = 0.6686162E+01-0.600E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1860952E-01 (-0.1517310E+01) number of electron 560.0000001 magnetization augmentation part 35.1464541 magnetization free energy = -0.676707391159E+03 energy without entropy= -0.676707391159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.2563958E-01 (-0.2998254E-01) number of electron 560.0000001 magnetization augmentation part 35.1424219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8784 0.8784 free energy = -0.676733030742E+03 energy without entropy= -0.676733030742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2214713E-02 (-0.5218970E-03) number of electron 560.0000001 magnetization augmentation part 35.1371599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 0.9960 1.9704 free energy = -0.676730816029E+03 energy without entropy= -0.676730816029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2224102E-03 (-0.5422330E-03) number of electron 560.0000001 magnetization augmentation part 35.1352542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 2.2279 0.9355 0.9355 free energy = -0.676730593619E+03 energy without entropy= -0.676730593619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.2252570E-04 (-0.8649152E-04) number of electron 560.0000001 magnetization augmentation part 35.1367174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.3868 1.0723 1.0723 0.8206 free energy = -0.676730616145E+03 energy without entropy= -0.676730616145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.3310000E-05 (-0.2068124E-04) number of electron 560.0000001 magnetization augmentation part 35.1371376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.3975 1.0780 1.0780 0.8326 0.8326 free energy = -0.676730619455E+03 energy without entropy= -0.676730619455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4309 total energy-change (2. order) : 0.5767753E-05 (-0.1394963E-05) number of electron 560.0000001 magnetization augmentation part 35.1371376 magnetization free energy = -0.676730613687E+03 energy without entropy= -0.676730613687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9153 2 -35.9153 3 -35.4935 4 -35.4935 5 -35.4080 6 -35.4080 7 -35.4080 8 -35.4080 9 -39.4466 10 -40.3676 11 -39.4445 12 -39.4445 13 -39.3310 14 -39.3310 15 -39.3310 16 -39.3310 17 -95.2433 18 -95.2433 19 -95.2433 20 -95.2433 21 -95.0528 22 -95.0528 23 -95.0528 24 -95.0528 25 -94.0763 26 -94.0763 27 -94.1288 28 -94.1288 29 -93.4349 30 -93.4349 31 -93.4349 32 -93.4349 33 -74.6084 34 -74.6084 35 -74.6084 36 -74.6084 37 -74.6557 38 -74.6557 39 -74.6557 40 -74.6557 41 -74.7548 42 -74.7548 43 -74.7548 44 -74.7548 45 -74.9087 46 -74.9086 47 -74.9087 48 -74.9086 49 -74.7769 50 -74.7769 51 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2.49974 -0.016083 0.017709 -0.009980 16.35667 3.23348 6.78154 0.016083 0.017709 0.009980 6.26792 4.86583 6.89992 0.016083 -0.017709 0.009980 12.96447 4.86583 2.61812 -0.016083 -0.017709 -0.009980 13.30205 -0.00000 7.81667 0.056303 -0.000000 -0.044761 5.93035 -0.00000 1.70137 -0.056303 -0.000000 0.044761 12.35724 -0.00000 9.10119 0.008660 -0.000000 -0.031644 6.87515 -0.00000 0.41685 -0.008660 -0.000000 0.031644 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7306136869 eV energy without entropy= -676.7306136869 energy(sigma->0) = -676.73061369 d Force = 0.4500927E-02[-0.302E-03, 0.930E-02] d Energy = 0.4614900E-02-0.114E-03 d Force =-0.4516068E+00[-0.373E+00,-0.530E+00] d Ewald =-0.3889036E+01 0.344E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1443638E-02 (-0.2529060E+00) number of electron 560.0000012 magnetization augmentation part 35.1366478 magnetization free energy = -0.676732063093E+03 energy without entropy= -0.676732063093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.4307750E-02 (-0.5159553E-02) number of electron 560.0000012 magnetization augmentation part 35.1353674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 1.0118 free energy = -0.676736370843E+03 energy without entropy= -0.676736370843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.4611062E-03 (-0.9821903E-04) number of electron 560.0000012 magnetization augmentation part 35.1348533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 1.0665 1.8824 free energy = -0.676735909736E+03 energy without entropy= -0.676735909736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.6413068E-04 (-0.7279964E-04) number of electron 560.0000012 magnetization augmentation part 35.1349539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 2.2803 1.0311 1.0311 free energy = -0.676735845606E+03 energy without entropy= -0.676735845606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.9990399E-05 (-0.1180275E-04) number of electron 560.0000012 magnetization augmentation part 35.1351154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.3978 1.1062 1.1062 0.8251 free energy = -0.676735855596E+03 energy without entropy= -0.676735855596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4402 total energy-change (2. order) : 0.3669047E-06 (-0.1268029E-05) number of electron 560.0000012 magnetization augmentation part 35.1351154 magnetization free energy = -0.676735855229E+03 energy without entropy= -0.676735855229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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5.97237 0.024273 -0.014420 0.009130 18.71244 1.74853 3.31391 -0.024273 -0.014420 -0.009130 8.62188 6.34867 3.43134 -0.024273 0.014420 -0.009130 10.61491 6.34867 6.08979 0.024273 0.014420 0.009130 19.28398 1.43776 6.57620 -0.009812 -0.021755 -0.005601 20.13393 1.43776 2.71008 0.009812 -0.021755 0.005601 10.04337 6.65943 2.82751 0.009812 0.021755 0.005601 9.19342 6.65943 6.69362 -0.009812 0.021755 -0.005601 3.82564 2.05750 3.13860 0.020703 -0.009905 -0.005491 15.41115 2.05750 6.38253 -0.020703 -0.009905 0.005491 25.50171 6.03970 6.26511 -0.020703 0.009905 0.005491 13.91620 6.03970 3.02118 0.020703 0.009905 -0.005491 23.05829 3.23315 2.50145 0.005083 0.013584 0.000790 16.35962 3.23315 6.78484 -0.005083 0.013584 -0.000790 6.26906 4.86405 6.90226 -0.005083 -0.013584 -0.000790 12.96773 4.86405 2.61887 0.005083 -0.013584 0.000790 13.30519 -0.00000 7.81815 -0.013252 -0.000000 -0.026578 5.93160 -0.00000 1.70297 0.013252 -0.000000 0.026578 12.36158 -0.00000 9.10397 0.001835 -0.000000 0.005126 6.87520 -0.00000 0.41716 -0.001835 -0.000000 -0.005126 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7358552293 eV energy without entropy= -676.7358552293 energy(sigma->0) = -676.73585523 d Force = 0.5272708E-02[ 0.298E-02, 0.757E-02] d Energy = 0.5241542E-02 0.312E-04 d Force = 0.2691213E+01[ 0.269E+01, 0.269E+01] d Ewald = 0.2973184E+01-0.282E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005242 1 .order -0.005265 -0.007779 -0.002752 (g-gl).g = 0.219E-01 g.g = 0.239E-01 gl.gl = 0.349E-01 g(Force) = 0.234E-01 g(Stress)= 0.546E-03 ortho = 0.760E-03 gamma = 0.62779 trial = 0.31870 opt step = 0.49313 (harmonic = 0.49313) maximal distance =0.01599513 next E = -676.736632 (d E = -0.00602) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3872743E-03 (-0.7596014E-01) number of electron 560.0000018 magnetization augmentation part 35.1347158 magnetization free energy = -0.676735468322E+03 energy without entropy= -0.676735468322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1330450E-02 (-0.1578752E-02) number of electron 560.0000018 magnetization augmentation part 35.1339471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 1.0139 free energy = -0.676736798772E+03 energy without entropy= -0.676736798772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1343941E-03 (-0.2966785E-04) number of electron 560.0000018 magnetization augmentation part 35.1337552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 1.0622 1.8867 free energy = -0.676736664378E+03 energy without entropy= -0.676736664378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1715322E-04 (-0.2194607E-04) number of electron 560.0000018 magnetization augmentation part 35.1338309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.2765 1.0277 1.0277 free energy = -0.676736647225E+03 energy without entropy= -0.676736647225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.2681860E-05 (-0.3490328E-05) number of electron 560.0000018 magnetization augmentation part 35.1338309 magnetization free energy = -0.676736649906E+03 energy without entropy= -0.676736649906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9116 2 -35.9116 3 -35.4930 4 -35.4930 5 -35.4031 6 -35.4031 7 -35.4031 8 -35.4031 9 -39.4465 10 -40.3856 11 -39.4353 12 -39.4353 13 -39.3366 14 -39.3366 15 -39.3366 16 -39.3366 17 -95.2415 18 -95.2415 19 -95.2415 20 -95.2415 21 -95.0610 22 -95.0610 23 -95.0610 24 -95.0610 25 -94.0750 26 -94.0750 27 -94.1357 28 -94.1357 29 -93.4341 30 -93.4341 31 -93.4341 32 -93.4341 33 -74.6194 34 -74.6194 35 -74.6194 36 -74.6194 37 -74.6536 38 -74.6536 39 -74.6536 40 -74.6536 41 -74.7650 42 -74.7650 43 -74.7650 44 -74.7650 45 -74.9164 46 -74.9164 47 -74.9164 48 -74.9164 49 -74.8001 50 -74.8001 51 -74.8001 52 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0.804E+02 0.121E+02 -.818E-12 -.886E+02 -.184E+00 0.000E+00 0.814E+01 0.476E-03 -.586E-08 0.189E-03 ----------------------------------------------------------------------------------------------- -.232E-10 -.252E-11 -.353E-09 -.432E-12 0.461E-12 0.284E-13 0.169E-13 0.622E-14 -.355E-14 0.747E-12 -.209E-10 0.629E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.55160 -0.00000 3.98027 -0.026474 -0.000000 -0.002634 5.68759 -0.00000 5.54254 0.026474 -0.000000 0.002634 2.86848 -0.00000 9.00086 0.015057 -0.000000 0.023766 16.37070 -0.00000 0.52195 -0.015057 -0.000000 -0.023766 23.27089 4.92613 7.98464 -0.003956 0.006569 0.004522 16.15141 4.92613 1.30438 0.003956 0.006569 -0.004522 6.05985 3.16991 1.42128 0.003956 -0.006569 -0.004522 13.17934 3.16991 8.10153 -0.003956 -0.006569 0.004522 9.61959 -0.00000 4.76141 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.57382 4.04802 4.81986 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2.50238 0.016627 0.011393 0.006615 16.36123 3.23297 6.78664 -0.016627 0.011393 -0.006615 6.26968 4.86307 6.90354 -0.016627 -0.011393 -0.006615 12.96951 4.86307 2.61928 0.016627 -0.011393 0.006615 13.30690 -0.00000 7.81896 -0.050705 -0.000000 -0.016744 5.93228 -0.00000 1.70385 0.050705 -0.000000 0.016744 12.36396 -0.00000 9.10549 -0.001760 -0.000000 0.025343 6.87523 -0.00000 0.41732 0.001760 -0.000000 -0.025343 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7366499064 eV energy without entropy= -676.7366499064 energy(sigma->0) = -676.73664991 d Force = 0.9710170E-03[ 0.314E-03, 0.163E-02] d Energy = 0.7946771E-03 0.176E-03 d Force = 0.1475659E+01[ 0.148E+01, 0.147E+01] d Ewald = 0.1629666E+01-0.154E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1989653E-02 (-0.2996333E+00) number of electron 560.0000026 magnetization augmentation part 35.1364075 magnetization free energy = -0.676738636878E+03 energy without entropy= -0.676738636878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.5275006E-02 (-0.6121818E-02) number of electron 560.0000026 magnetization augmentation part 35.1318405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.676743911884E+03 energy without entropy= -0.676743911884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4022846E-03 (-0.9365921E-04) number of electron 560.0000026 magnetization augmentation part 35.1308865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 1.0355 2.0360 free energy = -0.676743509599E+03 energy without entropy= -0.676743509599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2709268E-04 (-0.9045131E-04) number of electron 560.0000026 magnetization augmentation part 35.1315955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.2676 0.9816 0.9816 free energy = -0.676743482507E+03 energy without entropy= -0.676743482507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.5401140E-05 (-0.1433060E-04) number of electron 560.0000026 magnetization augmentation part 35.1316869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.4067 1.1058 1.1058 0.8186 free energy = -0.676743487908E+03 energy without entropy= -0.676743487908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) : 0.1201115E-06 (-0.2585813E-05) number of electron 560.0000026 magnetization augmentation part 35.1316869 magnetization free energy = -0.676743487788E+03 energy without entropy= -0.676743487788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-0.00000 0.41753 0.005697 0.000000 0.006602 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7434877876 eV energy without entropy= -676.7434877876 energy(sigma->0) = -676.74348779 d Force = 0.6710690E-02[ 0.562E-02, 0.781E-02] d Energy = 0.6837881E-02-0.127E-03 d Force = 0.3226874E+01[ 0.324E+01, 0.322E+01] d Ewald = 0.2414805E+01 0.812E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006838 1 .order -0.006821 -0.007972 -0.005669 (g-gl).g = 0.224E-01 g.g = 0.222E-01 gl.gl = 0.239E-01 g(Force) = 0.204E-01 g(Stress)= 0.180E-02 ortho = 0.387E-03 gamma = 0.93784 trial = 0.35359 opt step = 1.22365 (harmonic = 1.22365) maximal distance =0.03884088 next E = -676.750445 (d E = -0.01380) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2186891E-01 (-0.1815183E+01) number of electron 560.0000026 magnetization augmentation part 35.1377239 magnetization free energy = -0.676721618996E+03 energy without entropy= -0.676721618996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.3144356E-01 (-0.3634006E-01) number of electron 560.0000026 magnetization augmentation part 35.1274596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.676753062552E+03 energy without entropy= -0.676753062552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2402846E-02 (-0.5621685E-03) number of electron 560.0000026 magnetization augmentation part 35.1237447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5353 1.0405 2.0301 free energy = -0.676750659706E+03 energy without entropy= -0.676750659706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2239403E-03 (-0.5122358E-03) number of electron 560.0000026 magnetization augmentation part 35.1249704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 2.2884 0.9828 0.9828 free energy = -0.676750435766E+03 energy without entropy= -0.676750435766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.5126992E-04 (-0.8374075E-04) number of electron 560.0000026 magnetization augmentation part 35.1253096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 2.4117 1.1112 1.1112 0.8168 free energy = -0.676750487036E+03 energy without entropy= -0.676750487036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) : 0.2029039E-05 (-0.1457830E-04) number of electron 560.0000026 magnetization augmentation part 35.1251572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.4667 1.1728 1.1728 0.9162 0.9162 free energy = -0.676750485007E+03 energy without entropy= -0.676750485007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) : 0.7305491E-05 (-0.1757760E-05) number of electron 560.0000026 magnetization augmentation part 35.1251572 magnetization free energy = -0.676750477701E+03 energy without entropy= -0.676750477701E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9113 2 -35.9113 3 -35.4982 4 -35.4982 5 -35.4118 6 -35.4118 7 -35.4118 8 -35.4118 9 -39.4519 10 -40.3374 11 -39.4546 12 -39.4546 13 -39.3301 14 -39.3301 15 -39.3301 16 -39.3301 17 -95.2337 18 -95.2338 19 -95.2337 20 -95.2338 21 -95.0721 22 -95.0720 23 -95.0721 24 -95.0720 25 -94.0892 26 -94.0892 27 -94.1648 28 -94.1648 29 -93.4354 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external PRESSURE = -0.4169448 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.18 direct lattice vectors reciprocal lattice vectors 20.182190519 0.000000000 -0.224163296 0.049601623 -0.061780239 0.004770680 10.091095260 8.093202720 -0.112081648 0.000000000 0.123560478 0.000000000 -0.939128987 0.000000000 9.764294121 0.001138727 0.000000000 0.102523480 length of vectors 20.183435370 12.936100498 9.809352829 0.079371773 0.123560478 0.102529804 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.120E-04 0.684E+02 0.134E+03 0.319E-12 -.684E+02 0.115E+01 -.678E-20 -.243E-01 0.688E-02 -.262E-06 0.205E-02 0.135E+03 0.120E-04 -.684E+02 -.134E+03 -.468E-11 0.684E+02 -.115E+01 0.678E-20 0.243E-01 -.688E-02 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6.67358 -0.015826 0.032731 0.024264 3.83405 2.06087 3.14414 0.008609 -0.020513 -0.009729 15.40901 2.06087 6.39599 -0.008609 -0.020513 0.009729 25.50011 6.03233 6.28391 -0.008609 0.020513 0.009729 13.92514 6.03233 3.03206 0.008609 0.020513 -0.009729 23.06473 3.23435 2.51306 0.006210 0.009560 0.004516 16.36052 3.23435 6.80291 -0.006210 0.009560 -0.004516 6.26943 4.85885 6.91499 -0.006210 -0.009560 -0.004516 12.97363 4.85885 2.62514 0.006210 -0.009560 0.004516 13.30713 -0.00000 7.82806 -0.074935 0.000000 -0.010816 5.93593 -0.00000 1.71207 0.074935 0.000000 0.010816 12.37223 -0.00000 9.12209 -0.016001 0.000000 -0.085235 6.87083 -0.00000 0.41804 0.016001 0.000000 0.085235 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7504777014 eV energy without entropy= -676.7504777014 energy(sigma->0) = -676.75047770 d Force = 0.7188341E-02[ 0.554E-03, 0.138E-01] d Energy = 0.6989914E-02 0.198E-03 d Force = 0.8027157E+01[ 0.809E+01, 0.797E+01] d Ewald = 0.6028358E+01 0.200E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2018567E-02 (-0.1624227E+00) number of electron 560.0000028 magnetization augmentation part 35.1279661 magnetization free energy = -0.676752503574E+03 energy without entropy= -0.676752503574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.3020980E-02 (-0.3425757E-02) number of electron 560.0000028 magnetization augmentation part 35.1257063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 0.9164 free energy = -0.676755524554E+03 energy without entropy= -0.676755524554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2133329E-03 (-0.4694429E-04) number of electron 560.0000028 magnetization augmentation part 35.1260235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 1.0272 1.9811 free energy = -0.676755311221E+03 energy without entropy= -0.676755311221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.2337636E-04 (-0.5196476E-04) number of electron 560.0000028 magnetization augmentation part 35.1267882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.2458 0.9590 0.9590 free energy = -0.676755287845E+03 energy without entropy= -0.676755287845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.4221802E-05 (-0.8628157E-05) number of electron 560.0000028 magnetization augmentation part 35.1267882 magnetization free energy = -0.676755292066E+03 energy without entropy= -0.676755292066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9090 2 -35.9090 3 -35.4975 4 -35.4975 5 -35.4099 6 -35.4099 7 -35.4099 8 -35.4099 9 -39.4551 10 -40.3455 11 -39.4539 12 -39.4540 13 -39.3322 14 -39.3322 15 -39.3322 16 -39.3322 17 -95.2334 18 -95.2334 19 -95.2334 20 -95.2334 21 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kB 0.4030743 -0.3480147 -0.9684552 0.0000000 0.0000000 0.2640807 external PRESSURE = -0.3044652 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.24 direct lattice vectors reciprocal lattice vectors 20.182320341 0.000000000 -0.221980317 0.049600722 -0.061785919 0.004764689 10.091160171 8.092458690 -0.110990158 0.000000000 0.123571839 0.000000000 -0.938067260 0.000000000 9.765341019 0.001127496 0.000000000 0.102511286 length of vectors 20.183541058 12.935676250 9.810293339 0.079375272 0.123571839 0.102517486 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.117E-04 0.685E+02 0.134E+03 0.175E-10 -.685E+02 0.116E+01 0.678E-20 -.244E-01 0.498E-03 -.291E-06 0.401E-02 0.135E+03 0.117E-04 -.685E+02 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10.07313 6.65899 2.87345 -0.002503 0.013890 -0.022975 9.17112 6.65899 6.66991 0.002503 0.013890 0.022975 3.83569 2.06130 3.14497 0.005162 -0.011269 -0.009941 15.40857 2.06130 6.39839 -0.005162 -0.011269 0.009941 25.49973 6.03116 6.28740 -0.005162 0.011269 0.009941 13.92685 6.03116 3.03398 0.005162 0.011269 -0.009941 23.06592 3.23464 2.51536 0.007562 0.008513 0.004161 16.36065 3.23464 6.80602 -0.007562 0.008513 -0.004161 6.26949 4.85782 6.91701 -0.007562 -0.008513 -0.004161 12.97476 4.85782 2.62635 0.007562 -0.008513 0.004161 13.30699 -0.00000 7.82956 -0.055559 0.000000 -0.012966 5.93726 -0.00000 1.71380 0.055559 0.000000 0.012966 12.37413 -0.00000 9.12461 -0.014875 0.000000 -0.071562 6.87012 -0.00000 0.41875 0.014875 0.000000 0.071562 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7552920664 eV energy without entropy= -676.7552920664 energy(sigma->0) = -676.75529207 d Force = 0.4852104E-02[ 0.408E-02, 0.562E-02] d Energy = 0.4814365E-02 0.377E-04 d Force = 0.5962913E+00[ 0.601E+00, 0.592E+00] d Ewald = 0.4979914E+00 0.983E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004814 1 .order -0.004810 -0.005557 -0.004062 (g-gl).g = 0.442E-01 g.g = 0.433E-01 gl.gl = 0.222E-01 g(Force) = 0.426E-01 g(Stress)= 0.639E-03 ortho = 0.637E-04 gamma = 1.99100 trial = 0.12799 opt step = 0.47588 (harmonic = 0.47588) maximal distance =0.03177563 next E = -676.760808 (d E = -0.01033) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1463297E-01 (-0.1199237E+01) number of electron 560.0000038 magnetization augmentation part 35.1336366 magnetization free energy = -0.676740654874E+03 energy without entropy= -0.676740654874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.2188732E-01 (-0.2479406E-01) number of electron 560.0000038 magnetization augmentation part 35.1280548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 0.9223 free energy = -0.676762542192E+03 energy without entropy= -0.676762542192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1534560E-02 (-0.3354056E-03) number of electron 560.0000038 magnetization augmentation part 35.1281196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 1.0321 1.9912 free energy = -0.676761007632E+03 energy without entropy= -0.676761007632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.1901287E-03 (-0.3610121E-03) number of electron 560.0000038 magnetization augmentation part 35.1297760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 2.2650 0.9632 0.9632 free energy = -0.676760817503E+03 energy without entropy= -0.676760817503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.3870081E-04 (-0.6162069E-04) number of electron 560.0000038 magnetization augmentation part 35.1295364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.4190 1.0992 1.0992 0.8008 free energy = -0.676760856204E+03 energy without entropy= -0.676760856204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.6144153E-05 (-0.8556093E-05) number of electron 560.0000038 magnetization augmentation part 35.1295364 magnetization free energy = -0.676760850060E+03 energy without entropy= -0.676760850060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.9011 2 -35.9011 3 -35.4941 4 -35.4941 5 -35.4020 6 -35.4020 7 -35.4020 8 -35.4020 9 -39.4668 10 -40.3730 11 -39.4500 12 -39.4500 13 -39.3403 14 -39.3403 15 -39.3403 16 -39.3403 17 -95.2333 18 -95.2333 19 -95.2333 20 -95.2333 21 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0.5861581 -0.2482493 -0.5627860 0.0000000 0.0000000 0.5131137 external PRESSURE = -0.0749591 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.38 direct lattice vectors reciprocal lattice vectors 20.182673198 0.000000000 -0.216046958 0.049598280 -0.061801363 0.004748414 10.091336599 8.090436412 -0.108023479 0.000000000 0.123602727 0.000000000 -0.935181476 0.000000000 9.768186496 0.001096985 0.000000000 0.102478170 length of vectors 20.183829511 12.934523755 9.812850341 0.079384793 0.123602727 0.102484042 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.104E-04 0.687E+02 0.134E+03 -.133E-10 -.687E+02 0.116E+01 -.678E-20 -.234E-01 -.150E-02 -.772E-06 0.690E-02 0.135E+03 0.104E-04 -.687E+02 -.134E+03 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6.65938 2.89221 -0.057696 -0.041717 -0.019841 9.16164 6.65938 6.65993 0.057696 -0.041717 0.019841 3.84014 2.06245 3.14723 -0.004141 0.014040 -0.010629 15.40736 2.06245 6.40491 0.004141 0.014040 0.010629 25.49869 6.02799 6.29689 0.004141 -0.014040 0.010629 13.93147 6.02799 3.03921 -0.004141 -0.014040 -0.010629 23.06915 3.23542 2.52161 0.013406 0.005588 0.004315 16.36101 3.23542 6.81448 -0.013406 0.005588 -0.004315 6.26967 4.85502 6.92251 -0.013406 -0.005588 -0.004315 12.97782 4.85502 2.62963 0.013406 -0.005588 0.004315 13.30661 -0.00000 7.83363 -0.002068 0.000000 -0.019290 5.94088 -0.00000 1.71851 0.002068 0.000000 0.019290 12.37929 -0.00000 9.13147 -0.011474 0.000000 -0.033812 6.86820 -0.00000 0.42067 0.011474 0.000000 0.033812 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7608500599 eV energy without entropy= -676.7608500599 energy(sigma->0) = -676.76085006 d Force = 0.5404556E-02[-0.294E-03, 0.111E-01] d Energy = 0.5557993E-02-0.153E-03 d Force = 0.1670216E+01[ 0.170E+01, 0.164E+01] d Ewald = 0.1404231E+01 0.266E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2077778E-02 (-0.1097247E+00) number of electron 560.0000038 magnetization augmentation part 35.1332318 magnetization free energy = -0.676762933982E+03 energy without entropy= -0.676762933982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2205424E-02 (-0.2513130E-02) number of electron 560.0000038 magnetization augmentation part 35.1316052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 0.8774 free energy = -0.676765139406E+03 energy without entropy= -0.676765139406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1552171E-03 (-0.3730650E-04) number of electron 560.0000038 magnetization augmentation part 35.1320058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5534 1.0239 2.0829 free energy = -0.676764984189E+03 energy without entropy= -0.676764984189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1759661E-04 (-0.4048455E-04) number of electron 560.0000038 magnetization augmentation part 35.1328433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 2.2952 0.9716 0.9716 free energy = -0.676764966593E+03 energy without entropy= -0.676764966593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.2671630E-05 (-0.6963664E-05) number of electron 560.0000038 magnetization augmentation part 35.1328433 magnetization free energy = -0.676764969264E+03 energy without entropy= -0.676764969264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8984 2 -35.8984 3 -35.4938 4 -35.4938 5 -35.4025 6 -35.4025 7 -35.4025 8 -35.4025 9 -39.4704 10 -40.3802 11 -39.4469 12 -39.4469 13 -39.3409 14 -39.3409 15 -39.3409 16 -39.3409 17 -95.2351 18 -95.2351 19 -95.2351 20 -95.2351 21 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in kB 0.7582424 0.1357229 -0.4616533 0.0000000 0.0000000 0.3982551 external PRESSURE = 0.1441040 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.40 direct lattice vectors reciprocal lattice vectors 20.183630643 0.000000000 -0.213563469 0.049595276 -0.061806956 0.004742039 10.091815322 8.089704372 -0.106781734 0.000000000 0.123613911 0.000000000 -0.934019695 0.000000000 9.768575606 0.001084266 0.000000000 0.102472742 length of vectors 20.184760472 12.934429081 9.813127033 0.079386889 0.123613911 0.102478478 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.105E-04 0.687E+02 0.134E+03 0.296E-11 -.687E+02 0.116E+01 0.000E+00 -.220E-01 -.173E-02 -.408E-06 0.273E-02 0.135E+03 0.105E-04 -.687E+02 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10.08952 6.65898 2.89772 -0.038754 -0.019136 -0.025827 9.16009 6.65898 6.65730 0.038754 -0.019136 0.025827 3.84167 2.06288 3.14780 -0.004603 0.003072 -0.011492 15.40794 2.06288 6.40721 0.004603 0.003072 0.011492 25.49976 6.02683 6.30043 0.004603 -0.003072 0.011492 13.93348 6.02683 3.04102 -0.004603 -0.003072 -0.011492 23.07130 3.23564 2.52422 0.017639 0.003441 0.007288 16.36194 3.23564 6.81723 -0.017639 0.003441 -0.007288 6.27013 4.85407 6.92401 -0.017639 -0.003441 -0.007288 12.97949 4.85407 2.63100 0.017639 -0.003441 0.007288 13.30734 -0.00000 7.83481 0.006367 0.000000 -0.019290 5.94227 -0.00000 1.72021 -0.006367 0.000000 0.019290 12.38154 -0.00000 9.13322 -0.010294 0.000000 -0.001366 6.86807 -0.00000 0.42179 0.010294 0.000000 0.001366 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7649692644 eV energy without entropy= -676.7649692644 energy(sigma->0) = -676.76496926 d Force = 0.3980409E-02[ 0.339E-02, 0.457E-02] d Energy = 0.4119205E-02-0.139E-03 d Force =-0.7013901E+00[-0.702E+00,-0.701E+00] d Ewald =-0.5202520E+00-0.181E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004119 1 .order -0.004103 -0.004717 -0.003490 (g-gl).g = 0.221E-01 g.g = 0.240E-01 gl.gl = 0.433E-01 g(Force) = 0.236E-01 g(Stress)= 0.458E-03 ortho =-0.280E-03 gamma = 0.51006 trial = 0.19757 opt step = 0.75909 (harmonic = 0.75909) maximal distance =0.02335141 next E = -676.769912 (d E = -0.00906) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1074833E-01 (-0.8840542E+00) number of electron 560.0000030 magnetization augmentation part 35.1437106 magnetization free energy = -0.676754218261E+03 energy without entropy= -0.676754218261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1731089E-01 (-0.1980274E-01) number of electron 560.0000030 magnetization augmentation part 35.1390957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8810 0.8810 free energy = -0.676771529154E+03 energy without entropy= -0.676771529154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1270370E-02 (-0.2983466E-03) number of electron 560.0000030 magnetization augmentation part 35.1395453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5519 1.0266 2.0771 free energy = -0.676770258784E+03 energy without entropy= -0.676770258784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1691618E-03 (-0.3165441E-03) number of electron 560.0000030 magnetization augmentation part 35.1416279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 2.2943 0.9721 0.9721 free energy = -0.676770089622E+03 energy without entropy= -0.676770089622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.2722960E-04 (-0.5515104E-04) number of electron 560.0000030 magnetization augmentation part 35.1408540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.5461 1.0873 1.0873 0.7819 free energy = -0.676770116852E+03 energy without entropy= -0.676770116852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1095621E-05 (-0.6360226E-05) number of electron 560.0000030 magnetization augmentation part 35.1408540 magnetization free energy = -0.676770115756E+03 energy without entropy= -0.676770115756E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8940 2 -35.8940 3 -35.4939 4 -35.4939 5 -35.4081 6 -35.4081 7 -35.4081 8 -35.4081 9 -39.4813 10 -40.3958 11 -39.4403 12 -39.4403 13 -39.3398 14 -39.3398 15 -39.3398 16 -39.3398 17 -95.2397 18 -95.2397 19 -95.2397 20 -95.2397 21 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in kB 1.1755804 1.2044923 -0.3712090 0.0000000 0.0000000 0.0694456 external PRESSURE = 0.6696212 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.44 direct lattice vectors reciprocal lattice vectors 20.186351780 0.000000000 -0.206505186 0.049586747 -0.061822855 0.004723928 10.093175890 8.087623855 -0.103252593 0.000000000 0.123645711 0.000000000 -0.930717817 0.000000000 9.769681491 0.001048132 0.000000000 0.102457334 length of vectors 20.187408020 12.934160981 9.813914209 0.079392861 0.123645711 0.102462695 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.105E-04 0.689E+02 0.134E+03 0.731E-11 -.689E+02 0.115E+01 -.678E-20 -.212E-01 -.469E-02 -.343E-06 0.294E-02 0.135E+03 0.105E-04 -.689E+02 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6.65782 2.91337 0.013715 0.043581 -0.040705 9.15566 6.65782 6.64981 -0.013715 0.043581 0.040705 3.84602 2.06410 3.14941 -0.006384 -0.027355 -0.013817 15.40961 2.06410 6.41376 0.006384 -0.027355 0.013817 25.50279 6.02353 6.31051 0.006384 0.027355 0.013817 13.93920 6.02353 3.04616 -0.006384 0.027355 -0.013817 23.07740 3.23626 2.53165 0.029129 -0.003176 0.015819 16.36459 3.23626 6.82502 -0.029129 -0.003176 -0.015819 6.27141 4.85136 6.92828 -0.029129 0.003176 -0.015819 12.98422 4.85136 2.63490 0.029129 0.003176 0.015819 13.30942 -0.00000 7.83814 0.032372 0.000000 -0.020009 5.94621 -0.00000 1.72504 -0.032372 0.000000 0.020009 12.38795 -0.00000 9.13821 -0.006693 0.000000 0.092825 6.86768 -0.00000 0.42497 0.006693 0.000000 -0.092825 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7701157562 eV energy without entropy= -676.7701157562 energy(sigma->0) = -676.77011576 d Force = 0.4963072E-02[ 0.287E-03, 0.964E-02] d Energy = 0.5146492E-02-0.183E-03 d Force =-0.1993132E+01[-0.199E+01,-0.199E+01] d Ewald =-0.1479442E+01-0.514E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2298431E-02 (-0.1611278E+00) number of electron 560.0000025 magnetization augmentation part 35.1441270 magnetization free energy = -0.676772415283E+03 energy without entropy= -0.676772415283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.3291043E-02 (-0.3773567E-02) number of electron 560.0000025 magnetization augmentation part 35.1385592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8728 0.8728 free energy = -0.676775706326E+03 energy without entropy= -0.676775706326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1928457E-03 (-0.5545318E-04) number of electron 560.0000025 magnetization augmentation part 35.1374721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 1.0485 1.8901 free energy = -0.676775513481E+03 energy without entropy= -0.676775513481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.3109336E-04 (-0.5032314E-04) number of electron 560.0000025 magnetization augmentation part 35.1382663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 2.1860 1.0194 0.8618 free energy = -0.676775482387E+03 energy without entropy= -0.676775482387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.4649533E-05 (-0.8285313E-05) number of electron 560.0000025 magnetization augmentation part 35.1382663 magnetization free energy = -0.676775487037E+03 energy without entropy= -0.676775487037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8926 2 -35.8926 3 -35.4911 4 -35.4911 5 -35.4115 6 -35.4115 7 -35.4115 8 -35.4115 9 -39.4798 10 -40.3908 11 -39.4416 12 -39.4416 13 -39.3417 14 -39.3417 15 -39.3417 16 -39.3417 17 -95.2384 18 -95.2384 19 -95.2384 20 -95.2384 21 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0.9051579 0.9715049 -0.3404758 0.0000000 0.0000000 -0.0461723 external PRESSURE = 0.5120623 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1593.69 direct lattice vectors reciprocal lattice vectors 20.189229817 0.000000000 -0.203392047 0.049578871 -0.061824230 0.004716096 10.094614908 8.087444075 -0.101696024 0.000000000 0.123648459 0.000000000 -0.929341745 0.000000000 9.769885676 0.001032146 0.000000000 0.102453524 length of vectors 20.190254305 12.935159214 9.813987069 0.079388547 0.123648459 0.102458723 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.106E-04 0.689E+02 0.134E+03 -.105E-10 -.689E+02 0.115E+01 0.678E-20 -.175E-01 0.283E-02 -.325E-06 0.327E-02 0.135E+03 0.106E-04 -.689E+02 -.134E+03 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10.10543 6.65832 2.91962 0.003376 0.034171 -0.040404 9.15446 6.65832 6.64688 -0.003376 0.034171 0.040404 3.84816 2.06454 3.14991 -0.009226 -0.020116 -0.013172 15.41173 2.06454 6.41659 0.009226 -0.020116 0.013172 25.50635 6.02291 6.31489 0.009226 0.020116 0.013172 13.94277 6.02291 3.04821 -0.009226 0.020116 -0.013172 23.08225 3.23678 2.53501 0.022117 -0.001879 0.013007 16.36687 3.23678 6.82809 -0.022117 -0.001879 -0.013007 6.27225 4.85066 6.92979 -0.022117 0.001879 -0.013007 12.98764 4.85066 2.63670 0.022117 0.001879 0.013007 13.31179 -0.00000 7.83923 0.020917 -0.000000 -0.018343 5.94810 -0.00000 1.72727 -0.020917 -0.000000 0.018343 12.39172 -0.00000 9.14103 -0.010282 -0.000000 0.050237 6.86816 -0.00000 0.42547 0.010282 -0.000000 -0.050237 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7754870367 eV energy without entropy= -676.7754870367 energy(sigma->0) = -676.77548704 d Force = 0.5210077E-02[ 0.465E-02, 0.577E-02] d Energy = 0.5371281E-02-0.161E-03 d Force = 0.1725738E+01[ 0.173E+01, 0.172E+01] d Ewald = 0.1034809E+01 0.691E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005371 1 .order -0.005325 -0.005918 -0.004732 (g-gl).g = 0.293E-01 g.g = 0.299E-01 gl.gl = 0.240E-01 g(Force) = 0.288E-01 g(Stress)= 0.109E-02 ortho = 0.237E-03 gamma = 1.21800 trial = 0.19627 opt step = 0.64150 (harmonic = 0.97930) maximal distance =0.02498664 next E = -676.781390 (d E = -0.01127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7842858E-02 (-0.8270939E+00) number of electron 560.0000016 magnetization augmentation part 35.1469573 magnetization free energy = -0.676767639529E+03 energy without entropy= -0.676767639529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) :-0.1663688E-01 (-0.1905570E-01) number of electron 560.0000016 magnetization augmentation part 35.1344327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 0.8688 free energy = -0.676784276411E+03 energy without entropy= -0.676784276411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1004445E-02 (-0.2778029E-03) number of electron 560.0000016 magnetization augmentation part 35.1315253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 1.0493 1.8957 free energy = -0.676783271966E+03 energy without entropy= -0.676783271966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1792824E-03 (-0.2536177E-03) number of electron 560.0000016 magnetization augmentation part 35.1331651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.1927 1.0257 0.8627 free energy = -0.676783092684E+03 energy without entropy= -0.676783092684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.2895389E-04 (-0.4286309E-04) number of electron 560.0000016 magnetization augmentation part 35.1337437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 2.3731 1.1034 1.1034 0.7955 free energy = -0.676783121637E+03 energy without entropy= -0.676783121637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.2680601E-05 (-0.8012186E-05) number of electron 560.0000016 magnetization augmentation part 35.1337437 magnetization free energy = -0.676783118957E+03 energy without entropy= -0.676783118957E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8894 2 -35.8894 3 -35.4847 4 -35.4847 5 -35.4197 6 -35.4197 7 -35.4197 8 -35.4197 9 -39.4731 10 -40.3789 11 -39.4451 12 -39.4451 13 -39.3459 14 -39.3459 15 -39.3459 16 -39.3459 17 -95.2363 18 -95.2363 19 -95.2363 20 -95.2363 21 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0.0465954 0.4930164 -0.4044185 0.0000000 0.0000000 -0.3646729 external PRESSURE = 0.0450644 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1594.26 direct lattice vectors reciprocal lattice vectors 20.195758762 0.000000000 -0.196329763 0.049561021 -0.061827348 0.004698339 10.097879381 8.087036234 -0.098164881 0.000000000 0.123654695 0.000000000 -0.926220069 0.000000000 9.770348876 0.000995901 0.000000000 0.102444901 length of vectors 20.196713033 12.937424759 9.814153085 0.079378776 0.123654695 0.102449742 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.105E-04 0.688E+02 0.134E+03 -.162E-10 -.689E+02 0.115E+01 0.000E+00 -.897E-02 0.617E-02 -.437E-06 0.401E-02 0.135E+03 0.105E-04 -.688E+02 -.134E+03 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10.11781 6.65947 2.93380 -0.021255 0.012023 -0.039596 9.15173 6.65947 6.64022 0.021255 0.012023 0.039596 3.85301 2.06554 3.15103 -0.015646 -0.003367 -0.011755 15.41653 2.06554 6.42299 0.015646 -0.003367 0.011755 25.51441 6.02150 6.32483 0.015646 0.003367 0.011755 13.95089 6.02150 3.05286 -0.015646 0.003367 -0.011755 23.09326 3.23796 2.54263 0.006489 0.001035 0.006786 16.37204 3.23796 6.83506 -0.006489 0.001035 -0.006786 6.27416 4.84908 6.93322 -0.006489 -0.001035 -0.006786 12.99538 4.84908 2.64080 0.006489 -0.001035 0.006786 13.31715 -0.00000 7.84169 -0.005636 -0.000000 -0.014171 5.95239 -0.00000 1.73233 0.005636 -0.000000 0.014171 12.40027 -0.00000 9.14742 -0.018852 -0.000000 -0.045591 6.86927 -0.00000 0.42660 0.018852 -0.000000 0.045591 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7831189569 eV energy without entropy= -676.7831189569 energy(sigma->0) = -676.78311896 d Force = 0.7653585E-02[ 0.475E-02, 0.106E-01] d Energy = 0.7631920E-02 0.217E-04 d Force = 0.3944615E+01[ 0.396E+01, 0.393E+01] d Ewald = 0.2379684E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6541857E-01 (-0.3307211E+01) number of electron 560.0000025 magnetization augmentation part 35.1517689 magnetization free energy = -0.676717703063E+03 energy without entropy= -0.676717703063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.6627408E-01 (-0.7547427E-01) number of electron 560.0000025 magnetization augmentation part 35.1270056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 0.8625 free energy = -0.676783977145E+03 energy without entropy= -0.676783977145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3962780E-02 (-0.1111197E-02) number of electron 560.0000025 magnetization augmentation part 35.1193462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.0553 1.8827 free energy = -0.676780014365E+03 energy without entropy= -0.676780014365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.7920605E-03 (-0.9673584E-03) number of electron 560.0000025 magnetization augmentation part 35.1219217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.2056 1.0337 0.8581 free energy = -0.676779222304E+03 energy without entropy= -0.676779222304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.1383304E-03 (-0.1696973E-03) number of electron 560.0000025 magnetization augmentation part 35.1231529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.3736 1.0964 1.0964 0.7972 free energy = -0.676779360635E+03 energy without entropy= -0.676779360635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.8114570E-05 (-0.3033469E-04) number of electron 560.0000025 magnetization augmentation part 35.1226530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.4134 1.1967 1.1967 0.8621 0.8621 free energy = -0.676779352520E+03 energy without entropy= -0.676779352520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1606394E-04 (-0.4693940E-05) number of electron 560.0000025 magnetization augmentation part 35.1231148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.5076 1.3764 1.3764 0.8180 0.9713 0.9713 free energy = -0.676779336456E+03 energy without entropy= -0.676779336456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) : 0.4308211E-05 (-0.1264131E-05) number of electron 560.0000025 magnetization augmentation part 35.1231148 magnetization free energy = -0.676779332148E+03 energy without entropy= -0.676779332148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8833 2 -35.8833 3 -35.4722 4 -35.4722 5 -35.4373 6 -35.4373 7 -35.4373 8 -35.4373 9 -39.4580 10 -40.3532 11 -39.4531 12 -39.4531 13 -39.3535 14 -39.3535 15 -39.3535 16 -39.3535 17 -95.2316 18 -95.2316 19 -95.2316 20 -95.2316 21 -95.0734 22 -95.0734 23 -95.0734 24 -95.0734 25 -94.1415 26 -94.1415 27 -94.2293 28 -94.2293 29 -93.4327 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external PRESSURE = -0.8055928 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1595.40 direct lattice vectors reciprocal lattice vectors 20.208816652 0.000000000 -0.182205194 0.049525394 -0.061833584 0.004662872 10.104408326 8.086220553 -0.091102597 0.000000000 0.123667169 0.000000000 -0.919976717 0.000000000 9.771275278 0.000923501 0.000000000 0.102427735 length of vectors 20.209638028 12.941960058 9.814488153 0.079359304 0.123667169 0.102431899 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.104E-04 0.688E+02 0.134E+03 0.827E-11 -.689E+02 0.116E+01 0.000E+00 0.835E-02 0.973E-02 -.565E-06 0.450E-02 0.135E+03 0.104E-04 -.688E+02 -.134E+03 -.154E-10 0.689E+02 -.116E+01 0.000E+00 -.835E-02 -.973E-02 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0.082818 -0.042164 0.038302 3.86270 2.06754 3.15327 -0.028545 0.030182 -0.008894 15.42614 2.06754 6.43580 0.028545 0.030182 0.008894 25.53054 6.01868 6.34470 0.028545 -0.030182 0.008894 13.96711 6.01868 3.06216 -0.028545 -0.030182 -0.008894 23.11528 3.24031 2.55788 -0.025111 0.007139 -0.006065 16.38238 3.24031 6.84898 0.025111 0.007139 0.006065 6.27797 4.84591 6.94008 0.025111 -0.007139 0.006065 13.01087 4.84591 2.64899 -0.025111 -0.007139 -0.006065 13.32788 -0.00000 7.84662 -0.058319 0.000000 -0.005527 5.96096 -0.00000 1.74245 0.058319 0.000000 0.005527 12.41738 -0.00000 9.16022 -0.037761 0.000000 -0.232988 6.87146 -0.00000 0.42885 0.037761 0.000000 0.232988 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7793321480 eV energy without entropy= -676.7793321480 energy(sigma->0) = -676.77933215 d Force =-0.2292980E-02[-0.141E-01, 0.951E-02] d Energy =-0.3786809E-02 0.149E-02 d Force = 0.8014481E+01[ 0.809E+01, 0.794E+01] d Ewald = 0.4895752E+01 0.312E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2117997E-01 (-0.1383206E+01) number of electron 560.0000020 magnetization augmentation part 35.1163602 magnetization free energy = -0.676758156483E+03 energy without entropy= -0.676758156483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.2862631E-01 (-0.3317102E-01) number of electron 560.0000020 magnetization augmentation part 35.1327058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 0.8681 free energy = -0.676786782797E+03 energy without entropy= -0.676786782797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1825701E-02 (-0.4988291E-03) number of electron 560.0000020 magnetization augmentation part 35.1337945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 1.0454 1.8591 free energy = -0.676784957096E+03 energy without entropy= -0.676784957096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.3011771E-03 (-0.4755415E-03) number of electron 560.0000020 magnetization augmentation part 35.1308065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.1390 0.9925 0.8910 free energy = -0.676784655918E+03 energy without entropy= -0.676784655918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.4217632E-04 (-0.7411753E-04) number of electron 560.0000020 magnetization augmentation part 35.1302199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.3419 1.0815 1.0815 0.8004 free energy = -0.676784698095E+03 energy without entropy= -0.676784698095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.8765033E-05 (-0.1514227E-04) number of electron 560.0000020 magnetization augmentation part 35.1304736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 2.3772 1.1417 1.1417 0.8897 0.8897 free energy = -0.676784706860E+03 energy without entropy= -0.676784706860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4557 total energy-change (2. order) : 0.3314242E-05 (-0.1551763E-05) number of electron 560.0000020 magnetization augmentation part 35.1304736 magnetization free energy = -0.676784703546E+03 energy without entropy= -0.676784703546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8869 2 -35.8869 3 -35.4803 4 -35.4803 5 -35.4278 6 -35.4278 7 -35.4278 8 -35.4278 9 -39.4641 10 -40.3678 11 -39.4492 12 -39.4492 13 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------------------------------------------------------------------------------------- Total -0.3995705 0.1813110 -0.3865710 0.0000000 0.0000000 -0.5732117 in kB -0.4014540 0.1821657 -0.3883932 0.0000000 0.0000000 -0.5759138 external PRESSURE = -0.2025605 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1594.66 direct lattice vectors reciprocal lattice vectors 20.200350324 0.000000000 -0.191363123 0.049548482 -0.061829540 0.004685861 10.100175162 8.086749415 -0.095681562 0.000000000 0.123659081 0.000000000 -0.924024712 0.000000000 9.770674628 0.000970430 0.000000000 0.102438853 length of vectors 20.201256720 12.939018872 9.814270444 0.079371919 0.123659081 0.102443449 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -0.111619 6.87004 -0.00000 0.42739 0.025320 -0.000000 0.111619 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7847035456 eV energy without entropy= -676.7847035456 energy(sigma->0) = -676.78470355 d Force = 0.4218251E-02[-0.702E-03, 0.914E-02] d Energy = 0.5371398E-02-0.115E-02 d Force =-0.5198629E+01[-0.517E+01,-0.523E+01] d Ewald =-0.3186813E+01-0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4964605E-03 (-0.2748297E+00) number of electron 560.0000027 magnetization augmentation part 35.1355268 magnetization free energy = -0.676785203320E+03 energy without entropy= -0.676785203320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.5729677E-02 (-0.6467463E-02) number of electron 560.0000027 magnetization augmentation part 35.1297357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 0.8671 free energy = -0.676790932997E+03 energy without entropy= -0.676790932997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.3822438E-03 (-0.8527728E-04) number of electron 560.0000027 magnetization augmentation part 35.1284314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 1.0397 2.0336 free energy = -0.676790550753E+03 energy without entropy= -0.676790550753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.7566214E-04 (-0.9624533E-04) number of electron 560.0000027 magnetization augmentation part 35.1292130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2423 1.0113 0.8936 free energy = -0.676790475091E+03 energy without entropy= -0.676790475091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1091466E-04 (-0.1879555E-04) number of electron 560.0000027 magnetization augmentation part 35.1294302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.4343 1.0931 1.0931 0.7647 free energy = -0.676790486006E+03 energy without entropy= -0.676790486006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) : 0.3681293E-05 (-0.2023284E-05) number of electron 560.0000027 magnetization augmentation part 35.1294302 magnetization free energy = -0.676790482325E+03 energy without entropy= -0.676790482325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8834 2 -35.8834 3 -35.4792 4 -35.4792 5 -35.4285 6 -35.4285 7 -35.4285 8 -35.4285 9 -39.4761 10 -40.3861 11 -39.4435 12 -39.4435 13 -39.3483 14 -39.3483 15 -39.3483 16 -39.3483 17 -95.2300 18 -95.2300 19 -95.2300 20 -95.2300 21 -95.0765 22 -95.0765 23 -95.0765 24 -95.0765 25 -94.1307 26 -94.1307 27 -94.2193 28 -94.2193 29 -93.4274 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external PRESSURE = -0.3020150 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1594.91 direct lattice vectors reciprocal lattice vectors 20.203389749 0.000000000 -0.188266355 0.049540238 -0.061830507 0.004678169 10.101694874 8.086623030 -0.094133178 0.000000000 0.123661014 0.000000000 -0.922665479 0.000000000 9.770716448 0.000954563 0.000000000 0.102436781 length of vectors 20.204266915 12.940114853 9.814184199 0.079367072 0.123661014 0.102441229 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.105E-04 0.689E+02 0.134E+03 0.135E-10 -.689E+02 0.115E+01 -.678E-20 0.162E-02 -.247E-02 -.140E-06 0.916E-03 0.135E+03 0.105E-04 -.689E+02 -.134E+03 -.194E-10 0.689E+02 -.115E+01 0.678E-20 -.162E-02 0.247E-02 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6.63172 0.047298 -0.013763 0.037511 3.85867 2.06688 3.15211 -0.020569 0.004745 -0.010256 15.42205 2.06688 6.43034 0.020569 0.004745 0.010256 25.52375 6.01974 6.33621 0.020569 -0.004745 0.010256 13.96036 6.01974 3.05798 -0.020569 -0.004745 -0.010256 23.10626 3.23949 2.55124 -0.007815 0.003535 0.000992 16.37785 3.23949 6.84294 0.007815 0.003535 -0.000992 6.27616 4.84713 6.93708 0.007815 -0.003535 -0.000992 13.00457 4.84713 2.64537 -0.007815 -0.003535 0.000992 13.32300 -0.00000 7.84398 -0.041573 0.000000 -0.002910 5.95773 -0.00000 1.73847 0.041573 0.000000 0.002910 12.41007 -0.00000 9.15377 -0.024930 0.000000 -0.089821 6.87066 -0.00000 0.42868 0.024930 0.000000 0.089821 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7904823247 eV energy without entropy= -676.7904823247 energy(sigma->0) = -676.79048232 d Force = 0.6056894E-02[ 0.501E-02, 0.710E-02] d Energy = 0.5778779E-02 0.278E-03 d Force = 0.1767673E+01[ 0.177E+01, 0.177E+01] d Ewald = 0.1112452E+01 0.655E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005779 1 .order -0.005779 -0.006857 -0.004701 (g-gl).g = 0.412E-01 g.g = 0.392E-01 gl.gl = 0.299E-01 g(Force) = 0.388E-01 g(Stress)= 0.371E-03 ortho =-0.682E-04 gamma = 1.38013 trial = 0.17555 opt step = 0.55836 (harmonic = 0.55836) maximal distance =0.03208135 next E = -676.795609 (d E = -0.01091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2021740E-01 (-0.1308855E+01) number of electron 560.0000030 magnetization augmentation part 35.1414455 magnetization free energy = -0.676770268604E+03 energy without entropy= -0.676770268604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.2740610E-01 (-0.3075236E-01) number of electron 560.0000030 magnetization augmentation part 35.1290770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8664 0.8664 free energy = -0.676797674700E+03 energy without entropy= -0.676797674700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1759871E-02 (-0.4028266E-03) number of electron 560.0000030 magnetization augmentation part 35.1255843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 1.0406 2.0324 free energy = -0.676795914829E+03 energy without entropy= -0.676795914829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3431511E-03 (-0.4405614E-03) number of electron 560.0000030 magnetization augmentation part 35.1269450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.2495 1.0202 0.8918 free energy = -0.676795571678E+03 energy without entropy= -0.676795571678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.6058045E-04 (-0.8813624E-04) number of electron 560.0000030 magnetization augmentation part 35.1275005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.4418 1.0960 1.0960 0.7628 free energy = -0.676795632259E+03 energy without entropy= -0.676795632259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1464591E-04 (-0.8917642E-05) number of electron 560.0000030 magnetization augmentation part 35.1273544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.3956 1.2260 1.2260 0.8923 0.8923 free energy = -0.676795617613E+03 energy without entropy= -0.676795617613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) : 0.9139338E-05 (-0.1497993E-05) number of electron 560.0000030 magnetization augmentation part 35.1273544 magnetization free energy = -0.676795608473E+03 energy without entropy= -0.676795608473E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8743 2 -35.8743 3 -35.4772 4 -35.4772 5 -35.4320 6 -35.4320 7 -35.4320 8 -35.4320 9 -39.4987 10 -40.4260 11 -39.4311 12 -39.4311 13 -39.3495 14 -39.3495 15 -39.3495 16 -39.3495 17 -95.2216 18 -95.2216 19 -95.2216 20 -95.2216 21 -95.0930 22 -95.0930 23 -95.0930 24 -95.0930 25 -94.1401 26 -94.1401 27 -94.2250 28 -94.2250 29 -93.4227 30 -93.4227 31 -93.4227 32 -93.4227 33 -74.6512 34 -74.6512 35 -74.6512 36 -74.6512 37 -74.6230 38 -74.6230 39 -74.6230 40 -74.6230 41 -74.7450 42 -74.7450 43 -74.7450 44 -74.7450 45 -74.8977 46 -74.8977 47 -74.8977 48 -74.8977 49 -74.8312 50 -74.8312 51 -74.8312 52 -74.8312 53 -74.6895 54 -74.6895 55 -74.6895 56 -74.6895 57 -74.7827 58 -74.7827 59 -74.7827 60 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----------------------------------------------------------------------------------------------- -.226E-09 -.757E-10 -.333E-09 0.320E-13 0.235E-12 0.426E-13 -.275E-13 -.711E-14 0.888E-14 -.155E-10 0.604E-11 0.157E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.56340 -0.00000 4.02088 -0.024233 0.000000 -0.028873 5.72692 -0.00000 5.56841 0.024233 0.000000 0.028873 2.89838 -0.00000 9.05861 0.042750 0.000000 0.026441 16.39194 -0.00000 0.53069 -0.042750 0.000000 -0.026441 23.32131 4.93014 8.05899 -0.025366 -0.005461 0.011401 16.17903 4.93014 1.34879 0.025366 -0.005461 -0.011401 6.07402 3.15621 1.43955 0.025366 0.005461 -0.011401 13.21630 3.15621 8.14975 -0.025366 0.005461 0.011401 9.64516 -0.00000 4.79465 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.59265 4.04317 4.84003 -0.000000 0.000000 0.000000 14.69766 4.04317 4.74927 -0.000000 0.000000 0.000000 20.01714 4.02092 2.24106 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-0.004088 0.001137 13.01272 4.84532 2.64907 -0.013686 -0.004088 -0.001137 13.32752 -0.00000 7.84519 -0.078974 0.000000 0.014958 5.96280 -0.00000 1.74410 0.078974 0.000000 -0.014958 12.41831 -0.00000 9.15779 -0.023803 0.000000 -0.041853 6.87201 -0.00000 0.43150 0.023803 0.000000 0.041853 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7956084733 eV energy without entropy= -676.7956084733 energy(sigma->0) = -676.79560847 d Force = 0.5973937E-02[ 0.102E-02, 0.109E-01] d Energy = 0.5126149E-02 0.848E-03 d Force = 0.3865022E+01[ 0.387E+01, 0.386E+01] d Ewald = 0.2437861E+01 0.143E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3920108E-03 (-0.2526177E+00) number of electron 560.0000029 magnetization augmentation part 35.1347826 magnetization free energy = -0.676796009623E+03 energy without entropy= -0.676796009623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) :-0.5530540E-02 (-0.6112754E-02) number of electron 560.0000029 magnetization augmentation part 35.1321350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 0.8921 free energy = -0.676801540163E+03 energy without entropy= -0.676801540163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.3152182E-03 (-0.8209662E-04) number of electron 560.0000029 magnetization augmentation part 35.1321735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 1.0455 1.9331 free energy = -0.676801224945E+03 energy without entropy= -0.676801224945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.4359462E-04 (-0.7838339E-04) number of electron 560.0000029 magnetization augmentation part 35.1332669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.2016 1.0095 0.9100 free energy = -0.676801181350E+03 energy without entropy= -0.676801181350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.9574185E-05 (-0.1258544E-04) number of electron 560.0000029 magnetization augmentation part 35.1328542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.4235 1.0985 1.0985 0.8216 free energy = -0.676801190925E+03 energy without entropy= -0.676801190925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) :-0.2355810E-06 (-0.1718492E-05) number of electron 560.0000029 magnetization augmentation part 35.1328542 magnetization free energy = -0.676801191160E+03 energy without entropy= -0.676801191160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8695 2 -35.8695 3 -35.4745 4 -35.4745 5 -35.4357 6 -35.4357 7 -35.4357 8 -35.4357 9 -39.5041 10 -40.4191 11 -39.4295 12 -39.4295 13 -39.3492 14 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------------------------------------------------------------------------------------- Total -1.0113607 0.9775949 -0.1067593 0.0000000 0.0000000 -0.3702279 in kB -1.0156126 0.9817049 -0.1072082 0.0000000 0.0000000 -0.3717844 external PRESSURE = -0.0470386 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1595.47 direct lattice vectors reciprocal lattice vectors 20.208854551 0.000000000 -0.179139403 0.049524529 -0.061828198 0.004655591 10.104427275 8.086924993 -0.089569702 0.000000000 0.123656396 0.000000000 -0.918501803 0.000000000 9.770696278 0.000908000 0.000000000 0.102432209 length of vectors 20.209648517 12.942404303 9.813773551 0.079354140 0.123656396 0.102436233 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.07867 0.008001 -0.000173 0.046857 18.77265 1.72862 3.33375 -0.008001 -0.000173 -0.046857 8.66822 6.35831 3.42332 -0.008001 0.000173 -0.046857 10.62213 6.35831 6.16824 0.008001 0.000173 0.046857 19.24637 1.42384 6.53040 0.038789 0.009866 0.036121 20.25284 1.42384 2.88202 -0.038789 0.009866 -0.036121 10.14841 6.66308 2.97159 -0.038789 -0.009866 -0.036121 9.14194 6.66308 6.61997 0.038789 -0.009866 0.036121 3.86457 2.06902 3.15277 -0.019332 -0.016709 -0.008018 15.42578 2.06902 6.43879 0.019332 -0.016709 0.008018 25.53021 6.01791 6.34922 0.019332 0.016709 0.008018 13.96900 6.01791 3.06320 -0.019332 0.016709 -0.008018 23.11781 3.24202 2.56069 -0.004038 0.001663 0.005317 16.38140 3.24202 6.85173 0.004038 0.001663 -0.005317 6.27697 4.84491 6.94130 0.004038 -0.001663 -0.005317 13.01338 4.84491 2.65026 -0.004038 -0.001663 0.005317 13.32566 -0.00000 7.84542 -0.029870 -0.000000 0.003451 5.96469 -0.00000 1.74614 0.029870 -0.000000 -0.003451 12.41885 -0.00000 9.15852 -0.019035 -0.000000 0.000050 6.87151 -0.00000 0.43303 0.019035 -0.000000 -0.000050 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8011911602 eV energy without entropy= -676.8011911602 energy(sigma->0) = -676.80119116 d Force = 0.5500296E-02[ 0.435E-02, 0.665E-02] d Energy = 0.5582687E-02-0.824E-04 d Force =-0.1236681E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1432350E+01 0.196E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005583 1 .order -0.005581 -0.006776 -0.004387 (g-gl).g = 0.253E-01 g.g = 0.267E-01 gl.gl = 0.392E-01 g(Force) = 0.247E-01 g(Stress)= 0.203E-02 ortho = 0.272E-03 gamma = 0.64615 trial = 0.25211 opt step = 0.71496 (harmonic = 0.71496) maximal distance =0.02842800 next E = -676.805217 (d E = -0.00961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1316315E-01 (-0.8513238E+00) number of electron 560.0000033 magnetization augmentation part 35.1460962 magnetization free energy = -0.676788027772E+03 energy without entropy= -0.676788027772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.1854532E-01 (-0.2047298E-01) number of electron 560.0000033 magnetization augmentation part 35.1411941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 free energy = -0.676806573092E+03 energy without entropy= -0.676806573092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1041383E-02 (-0.2752137E-03) number of electron 560.0000033 magnetization augmentation part 35.1408871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 1.0468 1.9362 free energy = -0.676805531710E+03 energy without entropy= -0.676805531710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.1423522E-03 (-0.2535971E-03) number of electron 560.0000033 magnetization augmentation part 35.1426895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.2214 0.9977 0.9269 free energy = -0.676805389358E+03 energy without entropy= -0.676805389358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.3570726E-04 (-0.4103365E-04) number of electron 560.0000033 magnetization augmentation part 35.1419519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 2.4258 1.0983 1.0983 0.8244 free energy = -0.676805425065E+03 energy without entropy= -0.676805425065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.6432747E-06 (-0.5438645E-05) number of electron 560.0000033 magnetization augmentation part 35.1419519 magnetization free energy = -0.676805425708E+03 energy without entropy= -0.676805425708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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6.87059 -0.00000 0.43584 0.010155 -0.000000 -0.077565 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8054257081 eV energy without entropy= -676.8054257081 energy(sigma->0) = -676.80542571 d Force = 0.4186961E-02[ 0.394E-03, 0.798E-02] d Energy = 0.4234548E-02-0.476E-04 d Force =-0.2265834E+01[-0.226E+01,-0.227E+01] d Ewald =-0.2626035E+01 0.360E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5942709E-03 (-0.2760139E+00) number of electron 560.0000036 magnetization augmentation part 35.1463012 magnetization free energy = -0.676806019336E+03 energy without entropy= -0.676806019336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.5816290E-02 (-0.6577320E-02) number of electron 560.0000036 magnetization augmentation part 35.1390823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 0.8455 free energy = -0.676811835626E+03 energy without entropy= -0.676811835626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) : 0.3070229E-03 (-0.9601808E-04) number of electron 560.0000036 magnetization augmentation part 35.1382192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 1.0307 1.9281 free energy = -0.676811528603E+03 energy without entropy= -0.676811528603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5263463E-04 (-0.9128076E-04) number of electron 560.0000036 magnetization augmentation part 35.1392566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.1941 1.0028 0.8254 free energy = -0.676811475968E+03 energy without entropy= -0.676811475968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.5866670E-05 (-0.1533471E-04) number of electron 560.0000036 magnetization augmentation part 35.1394189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.4066 1.0545 1.0545 0.7953 free energy = -0.676811481835E+03 energy without entropy= -0.676811481835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) : 0.2076042E-05 (-0.3544322E-05) number of electron 560.0000036 magnetization augmentation part 35.1394189 magnetization free energy = -0.676811479759E+03 energy without entropy= -0.676811479759E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8585 2 -35.8585 3 -35.4630 4 -35.4630 5 -35.4424 6 -35.4424 7 -35.4424 8 -35.4424 9 -39.5142 10 -40.4043 11 -39.4274 12 -39.4274 13 -39.3522 14 -39.3522 15 -39.3522 16 -39.3522 17 -95.2168 18 -95.2168 19 -95.2168 20 -95.2168 21 -95.0933 22 -95.0933 23 -95.0933 24 -95.0933 25 -94.1464 26 -94.1464 27 -94.2302 28 -94.2302 29 -93.4284 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external PRESSURE = 0.5853499 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1595.78 direct lattice vectors reciprocal lattice vectors 20.206982730 0.000000000 -0.173187287 0.049527620 -0.061810696 0.004640998 10.103491365 8.089214830 -0.086593644 0.000000000 0.123621392 0.000000000 -0.915541171 0.000000000 9.770435928 0.000877909 0.000000000 0.102431843 length of vectors 20.207724882 12.943084361 9.813237685 0.079341579 0.123621392 0.102435605 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.882E-05 0.691E+02 0.134E+03 -.685E-11 -.692E+02 0.115E+01 -.678E-20 0.133E-01 -.146E-02 -.426E-06 0.165E-02 0.135E+03 0.882E-05 -.691E+02 -.134E+03 0.709E-11 0.692E+02 -.115E+01 0.678E-20 -.133E-01 0.146E-02 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6.61012 -0.000376 0.024878 0.037071 3.86738 2.07087 3.15260 -0.016179 -0.026478 -0.003744 15.42406 2.07087 6.44465 0.016179 -0.026478 0.003744 25.52755 6.01835 6.35806 0.016179 0.026478 0.003744 13.97087 6.01835 3.06600 -0.016179 0.026478 -0.003744 23.11972 3.24505 2.56669 0.014609 -0.002413 0.015638 16.37870 3.24505 6.85737 -0.014609 -0.002413 -0.015638 6.27521 4.84416 6.94396 -0.014609 0.002413 -0.015638 13.01623 4.84416 2.65329 0.014609 0.002413 0.015638 13.32157 -0.00000 7.84536 0.061556 -0.000000 -0.019871 5.96987 -0.00000 1.75189 -0.061556 -0.000000 0.019871 12.42080 -0.00000 9.16087 -0.012560 -0.000000 0.057965 6.87065 -0.00000 0.43638 0.012560 -0.000000 -0.057965 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8114797589 eV energy without entropy= -676.8114797589 energy(sigma->0) = -676.81147976 d Force = 0.5927758E-02[ 0.490E-02, 0.696E-02] d Energy = 0.6054051E-02-0.126E-03 d Force = 0.2110733E+00[ 0.220E+00, 0.202E+00] d Ewald =-0.1007288E+01 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006054 1 .order -0.006001 -0.007046 -0.004956 (g-gl).g = 0.342E-01 g.g = 0.347E-01 gl.gl = 0.267E-01 g(Force) = 0.337E-01 g(Stress)= 0.990E-03 ortho = 0.430E-03 gamma = 1.28263 trial = 0.19972 opt step = 0.53601 (harmonic = 0.67353) maximal distance =0.02809805 next E = -676.815906 (d E = -0.01048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9870652E-02 (-0.7819415E+00) number of electron 560.0000041 magnetization augmentation part 35.1473418 magnetization free energy = -0.676801611183E+03 energy without entropy= -0.676801611183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.1628919E-01 (-0.1843201E-01) number of electron 560.0000041 magnetization augmentation part 35.1352873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 0.8407 free energy = -0.676817900373E+03 energy without entropy= -0.676817900373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.8931226E-03 (-0.2691308E-03) number of electron 560.0000041 magnetization augmentation part 35.1335274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 1.0327 1.9198 free energy = -0.676817007251E+03 energy without entropy= -0.676817007251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1783424E-03 (-0.2575147E-03) number of electron 560.0000041 magnetization augmentation part 35.1351170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.1978 1.0069 0.8168 free energy = -0.676816828908E+03 energy without entropy= -0.676816828908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.2011009E-04 (-0.4421251E-04) number of electron 560.0000041 magnetization augmentation part 35.1354586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.3990 1.0483 1.0483 0.7949 free energy = -0.676816849018E+03 energy without entropy= -0.676816849018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.5856731E-05 (-0.9878937E-05) number of electron 560.0000041 magnetization augmentation part 35.1354586 magnetization free energy = -0.676816843162E+03 energy without entropy= -0.676816843162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8518 2 -35.8518 3 -35.4534 4 -35.4534 5 -35.4397 6 -35.4397 7 -35.4397 8 -35.4397 9 -39.5136 10 -40.4110 11 -39.4240 12 -39.4240 13 -39.3605 14 -39.3605 15 -39.3605 16 -39.3605 17 -95.2206 18 -95.2206 19 -95.2206 20 -95.2206 21 -95.0920 22 -95.0920 23 -95.0920 24 -95.0920 25 -94.1533 26 -94.1533 27 -94.2386 28 -94.2386 29 -93.4275 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external PRESSURE = 0.3872319 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1596.23 direct lattice vectors reciprocal lattice vectors 20.207427187 0.000000000 -0.170503243 0.049525859 -0.061794882 0.004634406 10.103713593 8.091284975 -0.085251622 0.000000000 0.123589764 0.000000000 -0.914264334 0.000000000 9.770341828 0.000864281 0.000000000 0.102431440 length of vectors 20.208146497 12.944542818 9.813024952 0.079327775 0.123589764 0.102435086 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 -.774E-05 0.692E+02 0.135E+03 -.898E-11 -.693E+02 0.115E+01 0.000E+00 0.179E-01 -.239E-02 -.482E-06 0.306E-02 0.136E+03 0.774E-05 -.692E+02 -.135E+03 0.981E-11 0.693E+02 -.115E+01 0.000E+00 -.179E-01 0.239E-02 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0.007063 0.011963 0.032202 3.86907 2.07173 3.15227 -0.017071 -0.001852 0.000089 15.42409 2.07173 6.44757 0.017071 -0.001852 -0.000089 25.52781 6.01956 6.36232 0.017071 0.001852 -0.000089 13.97278 6.01956 3.06701 -0.017071 0.001852 0.000089 23.12267 3.24713 2.56946 0.018295 -0.001528 0.014345 16.37792 3.24713 6.85987 -0.018295 -0.001528 -0.014345 6.27420 4.84416 6.94513 -0.018295 0.001528 -0.014345 13.01896 4.84416 2.65471 0.018295 0.001528 0.014345 13.32045 -0.00000 7.84457 0.061971 0.000000 -0.021934 5.97271 -0.00000 1.75527 -0.061971 0.000000 0.021934 12.42242 -0.00000 9.16257 -0.016662 0.000000 0.025512 6.87075 -0.00000 0.43727 0.016662 0.000000 -0.025512 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8168431616 eV energy without entropy= -676.8168431616 energy(sigma->0) = -676.81684316 d Force = 0.5267341E-02[ 0.228E-02, 0.825E-02] d Energy = 0.5363403E-02-0.961E-04 d Force = 0.3955409E+00[ 0.421E+00, 0.370E+00] d Ewald =-0.1653964E+01 0.205E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1758754E-02 (-0.1103885E+00) number of electron 560.0000040 magnetization augmentation part 35.1379803 magnetization free energy = -0.676815090264E+03 energy without entropy= -0.676815090264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.2335820E-02 (-0.2640318E-02) number of electron 560.0000040 magnetization augmentation part 35.1335434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8499 0.8499 free energy = -0.676817426084E+03 energy without entropy= -0.676817426084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1220560E-03 (-0.3817768E-04) number of electron 560.0000040 magnetization augmentation part 35.1331192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 1.0303 1.9498 free energy = -0.676817304028E+03 energy without entropy= -0.676817304028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2209639E-04 (-0.3643301E-04) number of electron 560.0000040 magnetization augmentation part 35.1338143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 2.2137 1.0023 0.8242 free energy = -0.676817281932E+03 energy without entropy= -0.676817281932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.1659559E-05 (-0.6345491E-05) number of electron 560.0000040 magnetization augmentation part 35.1338143 magnetization free energy = -0.676817283591E+03 energy without entropy= -0.676817283591E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8489 2 -35.8489 3 -35.4495 4 -35.4495 5 -35.4383 6 -35.4383 7 -35.4383 8 -35.4383 9 -39.5133 10 -40.4137 11 -39.4225 12 -39.4225 13 -39.3639 14 -39.3639 15 -39.3639 16 -39.3639 17 -95.2220 18 -95.2220 19 -95.2220 20 -95.2220 21 -95.0917 22 -95.0917 23 -95.0917 24 -95.0917 25 -94.1560 26 -94.1560 27 -94.2422 28 -94.2422 29 -93.4266 30 -93.4266 31 -93.4266 32 -93.4266 33 -74.6565 34 -74.6564 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2.07205 6.44867 0.017327 0.007258 -0.001484 25.52791 6.02001 6.36392 0.017327 -0.007258 -0.001484 13.97350 6.02001 3.06739 -0.017327 -0.007258 0.001484 23.12378 3.24790 2.57050 0.019608 -0.001088 0.013728 16.37762 3.24790 6.86082 -0.019608 -0.001088 -0.013728 6.27383 4.84416 6.94556 -0.019608 0.001088 -0.013728 13.01998 4.84416 2.65525 0.019608 0.001088 0.013728 13.32003 -0.00000 7.84427 0.062080 0.000000 -0.022631 5.97378 -0.00000 1.75654 -0.062080 0.000000 0.022631 12.42303 -0.00000 9.16321 -0.018190 0.000000 0.013621 6.87078 -0.00000 0.43761 0.018190 0.000000 -0.013621 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8172835915 eV energy without entropy= -676.8172835915 energy(sigma->0) = -676.81728359 d Force = 0.4360102E-03[ 0.140E-04, 0.858E-03] d Energy = 0.4404299E-03-0.442E-05 d Force = 0.1613433E+00[ 0.165E+00, 0.158E+00] d Ewald =-0.6076722E+00 0.769E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1964192E-02 (-0.3635457E+00) number of electron 560.0000040 magnetization augmentation part 35.1414750 magnetization free energy = -0.676815317740E+03 energy without entropy= -0.676815317740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.7703403E-02 (-0.8823053E-02) number of electron 560.0000040 magnetization augmentation part 35.1303470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.676823021143E+03 energy without entropy= -0.676823021143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) : 0.4515224E-03 (-0.1379872E-03) number of electron 560.0000040 magnetization augmentation part 35.1276045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 1.0795 1.7892 free energy = -0.676822569620E+03 energy without entropy= -0.676822569620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.7287853E-04 (-0.9697995E-04) number of electron 560.0000040 magnetization augmentation part 35.1288524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 2.1823 0.9954 0.9954 free energy = -0.676822496742E+03 energy without entropy= -0.676822496742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1233590E-04 (-0.1509562E-04) number of electron 560.0000040 magnetization augmentation part 35.1291421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.4109 1.1406 1.1406 0.7830 free energy = -0.676822509078E+03 energy without entropy= -0.676822509078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.3432215E-06 (-0.2501241E-05) number of electron 560.0000040 magnetization augmentation part 35.1291421 magnetization free energy = -0.676822508734E+03 energy without entropy= -0.676822508734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8480 2 -35.8480 3 -35.4530 4 -35.4530 5 -35.4421 6 -35.4421 7 -35.4421 8 -35.4421 9 -39.5210 10 -40.4272 11 -39.4198 12 -39.4199 13 -39.3590 14 -39.3590 15 -39.3590 16 -39.3590 17 -95.2258 18 -95.2258 19 -95.2258 20 -95.2258 21 -95.0920 22 -95.0920 23 -95.0920 24 -95.0920 25 -94.1648 26 -94.1648 27 -94.2453 28 -94.2453 29 -93.4287 30 -93.4287 31 -93.4287 32 -93.4287 33 -74.6460 34 -74.6460 35 -74.6460 36 -74.6460 37 -74.6441 38 -74.6441 39 -74.6441 40 -74.6441 41 -74.7508 42 -74.7508 43 -74.7508 44 -74.7508 45 -74.8962 46 -74.8962 47 -74.8962 48 -74.8962 49 -74.8367 50 -74.8367 51 -74.8367 52 -74.8367 53 -74.7123 54 -74.7123 55 -74.7123 56 -74.7123 57 -74.7689 58 -74.7689 59 -74.7689 60 -74.7689 61 -74.3661 62 -74.3661 63 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----------------------------------------------------------------------------------------------- -.293E-09 -.205E-09 0.271E-09 0.622E-13 0.556E-15 -.213E-12 -.266E-14 -.138E-13 -.888E-14 0.384E-11 0.145E-10 -.189E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.55119 -0.00000 4.02207 -0.012370 -0.000000 -0.032218 5.74483 -0.00000 5.57928 0.012370 -0.000000 0.032218 2.91494 -0.00000 9.08229 0.045366 -0.000000 0.035973 16.38108 -0.00000 0.51907 -0.045366 -0.000000 -0.035973 23.31865 4.93768 8.07675 -0.026102 -0.014793 0.011731 16.18696 4.93768 1.35574 0.026102 -0.014793 -0.011731 6.08216 3.15604 1.44017 0.026102 0.014793 -0.011731 13.21386 3.15604 8.16119 -0.026102 0.014793 0.011731 9.64801 -0.00000 4.80068 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.59561 4.04686 4.84289 -0.000000 -0.000000 -0.000000 14.70041 4.04686 4.75846 -0.000000 -0.000000 -0.000000 20.01810 4.01777 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4.84436 6.94573 0.004504 -0.002185 0.001644 13.02297 4.84436 2.65563 -0.004504 -0.002185 -0.001644 13.32086 -0.00000 7.84265 -0.024072 -0.000000 0.002428 5.97516 -0.00000 1.75871 0.024072 -0.000000 -0.002428 12.42436 -0.00000 9.16374 -0.025993 -0.000000 -0.017161 6.87166 -0.00000 0.43761 0.025993 -0.000000 0.017161 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8225087345 eV energy without entropy= -676.8225087345 energy(sigma->0) = -676.82250873 d Force = 0.5080592E-02[ 0.317E-02, 0.699E-02] d Energy = 0.5225143E-02-0.145E-03 d Force = 0.1413187E+01[ 0.142E+01, 0.141E+01] d Ewald =-0.6131324E+00 0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005225 1 .order -0.005175 -0.007112 -0.003239 (g-gl).g = 0.259E-01 g.g = 0.243E-01 gl.gl = 0.347E-01 g(Force) = 0.238E-01 g(Stress)= 0.461E-03 ortho = 0.388E-04 gamma = 0.74498 trial = 0.29224 opt step = 0.50769 (harmonic = 0.53665) maximal distance =0.01972121 next E = -676.823723 (d E = -0.00644) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2538331E-02 (-0.1976107E+00) number of electron 560.0000038 magnetization augmentation part 35.1346245 magnetization free energy = -0.676819970747E+03 energy without entropy= -0.676819970747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.4193656E-02 (-0.4806604E-02) number of electron 560.0000038 magnetization augmentation part 35.1264924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 0.9356 free energy = -0.676824164403E+03 energy without entropy= -0.676824164403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) : 0.2454707E-03 (-0.7546049E-04) number of electron 560.0000038 magnetization augmentation part 35.1245234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0782 1.7948 free energy = -0.676823918932E+03 energy without entropy= -0.676823918932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3990286E-04 (-0.5307136E-04) number of electron 560.0000038 magnetization augmentation part 35.1254520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.1849 0.9917 0.9917 free energy = -0.676823879029E+03 energy without entropy= -0.676823879029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.5994909E-05 (-0.8202413E-05) number of electron 560.0000038 magnetization augmentation part 35.1254520 magnetization free energy = -0.676823885024E+03 energy without entropy= -0.676823885024E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8478 2 -35.8478 3 -35.4564 4 -35.4564 5 -35.4455 6 -35.4455 7 -35.4455 8 -35.4455 9 -39.5269 10 -40.4371 11 -39.4180 12 -39.4180 13 -39.3549 14 -39.3549 15 -39.3549 16 -39.3549 17 -95.2284 18 -95.2284 19 -95.2284 20 -95.2284 21 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0.3777222 0.0570253 -1.2893492 0.0000000 0.0000000 -0.0734848 external PRESSURE = -0.2848672 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1597.22 direct lattice vectors reciprocal lattice vectors 20.211059445 0.000000000 -0.168394224 0.049516432 -0.061766975 0.004629285 10.105529723 8.094940762 -0.084197112 0.000000000 0.123533949 0.000000000 -0.913410457 0.000000000 9.770154232 0.000853444 0.000000000 0.102432318 length of vectors 20.211760945 12.948238724 9.812758653 0.079299851 0.123533949 0.102435873 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 -.652E-05 0.693E+02 0.135E+03 0.217E-11 -.693E+02 0.115E+01 0.000E+00 0.276E-01 -.221E-02 -.699E-07 -.635E-03 0.136E+03 0.652E-05 -.693E+02 -.135E+03 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10.17230 6.67356 3.00656 -0.032569 -0.026189 -0.020929 9.12535 6.67356 6.59520 0.032569 -0.026189 0.020929 3.87144 2.07333 3.15140 -0.016665 0.003142 0.002561 15.42621 2.07333 6.45036 0.016665 0.003142 -0.002561 25.53174 6.02161 6.36617 0.016665 -0.003142 -0.002561 13.97697 6.02161 3.06720 -0.016665 -0.003142 0.002561 23.13071 3.25043 2.57172 -0.022450 0.004574 -0.012923 16.37800 3.25043 6.86165 0.022450 0.004574 0.012923 6.27247 4.84451 6.94585 0.022450 -0.004574 0.012923 13.02518 4.84451 2.65591 -0.022450 -0.004574 -0.012923 13.32148 -0.00000 7.84145 -0.085873 -0.000000 0.020393 5.97617 -0.00000 1.76031 0.085873 -0.000000 -0.020393 12.42535 -0.00000 9.16414 -0.031763 -0.000000 -0.039191 6.87230 -0.00000 0.43762 0.031763 -0.000000 0.039191 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8238850241 eV energy without entropy= -676.8238850241 energy(sigma->0) = -676.82388502 d Force = 0.1294492E-02[ 0.253E-03, 0.234E-02] d Energy = 0.1376290E-02-0.818E-04 d Force = 0.1048730E+01[ 0.105E+01, 0.105E+01] d Ewald =-0.4440416E+00 0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3619389E-03 (-0.3771962E+00) number of electron 560.0000035 magnetization augmentation part 35.1375265 magnetization free energy = -0.676823517090E+03 energy without entropy= -0.676823517090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.7712046E-02 (-0.8871728E-02) number of electron 560.0000035 magnetization augmentation part 35.1299403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 0.8365 free energy = -0.676831229137E+03 energy without entropy= -0.676831229137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3895996E-03 (-0.1350131E-03) number of electron 560.0000035 magnetization augmentation part 35.1280183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 1.0319 1.8902 free energy = -0.676830839537E+03 energy without entropy= -0.676830839537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8307742E-04 (-0.1130760E-03) number of electron 560.0000035 magnetization augmentation part 35.1293169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.2163 0.9607 0.8696 free energy = -0.676830756460E+03 energy without entropy= -0.676830756460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.9978023E-05 (-0.1920137E-04) number of electron 560.0000035 magnetization augmentation part 35.1294113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.4280 1.0234 1.0234 0.8135 free energy = -0.676830766438E+03 energy without entropy= -0.676830766438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1766712E-05 (-0.3901732E-05) number of electron 560.0000035 magnetization augmentation part 35.1294113 magnetization free energy = -0.676830764671E+03 energy without entropy= -0.676830764671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8476 2 -35.8476 3 -35.4538 4 -35.4538 5 -35.4481 6 -35.4482 7 -35.4481 8 -35.4482 9 -39.5326 10 -40.4284 11 -39.4190 12 -39.4190 13 -39.3565 14 -39.3565 15 -39.3565 16 -39.3565 17 -95.2297 18 -95.2297 19 -95.2297 20 -95.2297 21 -95.0936 22 -95.0936 23 -95.0936 24 -95.0936 25 -94.1711 26 -94.1711 27 -94.2446 28 -94.2446 29 -93.4346 30 -93.4346 31 -93.4346 32 -93.4346 33 -74.6436 34 -74.6436 35 -74.6436 36 -74.6436 37 -74.6450 38 -74.6450 39 -74.6450 40 -74.6450 41 -74.7559 42 -74.7559 43 -74.7559 44 -74.7559 45 -74.9026 46 -74.9026 47 -74.9026 48 -74.9026 49 -74.8346 50 -74.8346 51 -74.8346 52 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0.805E+02 0.854E+01 0.690E-13 -.885E+02 0.101E+00 0.000E+00 0.810E+01 0.624E-03 0.372E-07 0.470E-04 ----------------------------------------------------------------------------------------------- -.248E-09 -.122E-09 0.269E-10 0.101E-12 -.105E-11 -.711E-13 0.944E-15 0.888E-14 0.391E-13 0.625E-11 0.507E-12 0.978E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.54992 -0.00000 4.01872 -0.009125 -0.000000 -0.031329 5.75070 -0.00000 5.58186 0.009125 -0.000000 0.031329 2.92074 -0.00000 9.08807 0.041053 -0.000000 0.037873 16.37988 -0.00000 0.51251 -0.041053 -0.000000 -0.037873 23.32099 4.93966 8.07774 -0.025328 -0.015112 0.007845 16.19359 4.93966 1.35490 0.025328 -0.015112 -0.007845 6.08661 3.15696 1.43887 0.025328 0.015112 -0.007845 13.21401 3.15696 8.16171 -0.025328 0.015112 0.007845 9.65031 -0.00000 4.80029 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.59682 4.04831 4.84227 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2.57157 -0.009775 -0.001533 -0.007975 16.37928 3.25194 6.86108 0.009775 -0.001533 0.007975 6.27230 4.84467 6.94505 0.009775 0.001533 0.007975 13.02832 4.84467 2.65554 -0.009775 0.001533 -0.007975 13.32146 -0.00000 7.83882 -0.080637 -0.000000 0.019346 5.97916 -0.00000 1.76176 0.080637 -0.000000 -0.019346 12.42663 -0.00000 9.16245 -0.031069 -0.000000 -0.034276 6.87399 -0.00000 0.43813 0.031069 -0.000000 0.034276 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8307646708 eV energy without entropy= -676.8307646708 energy(sigma->0) = -676.83076467 d Force = 0.6586101E-02[ 0.553E-02, 0.764E-02] d Energy = 0.6879647E-02-0.294E-03 d Force =-0.1752726E+01[-0.173E+01,-0.177E+01] d Ewald =-0.2828325E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006880 1 .order -0.006835 -0.007919 -0.005750 (g-gl).g = 0.207E-01 g.g = 0.225E-01 gl.gl = 0.243E-01 g(Force) = 0.218E-01 g(Stress)= 0.671E-03 ortho = 0.135E-02 gamma = 0.84982 trial = 0.33533 opt step = 0.98580 (harmonic = 1.22418) maximal distance =0.03193710 next E = -676.836670 (d E = -0.01279) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1981189E-01 (-0.1420872E+01) number of electron 560.0000048 magnetization augmentation part 35.1528836 magnetization free energy = -0.676810954547E+03 energy without entropy= -0.676810954547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) :-0.2885970E-01 (-0.3308868E-01) number of electron 560.0000048 magnetization augmentation part 35.1382431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 0.8324 free energy = -0.676839814243E+03 energy without entropy= -0.676839814243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1473012E-02 (-0.5051624E-03) number of electron 560.0000048 magnetization augmentation part 35.1336481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 1.0338 1.8945 free energy = -0.676838341232E+03 energy without entropy= -0.676838341232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3428543E-03 (-0.4153782E-03) number of electron 560.0000048 magnetization augmentation part 35.1357309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.2299 0.9696 0.8668 free energy = -0.676837998377E+03 energy without entropy= -0.676837998377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.4755422E-04 (-0.7339929E-04) number of electron 560.0000048 magnetization augmentation part 35.1359471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.4294 1.0209 1.0209 0.8115 free energy = -0.676838045932E+03 energy without entropy= -0.676838045932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5322385E-05 (-0.1374122E-04) number of electron 560.0000048 magnetization augmentation part 35.1354187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 2.4399 0.9170 0.9170 1.1332 1.1332 free energy = -0.676838040609E+03 energy without entropy= -0.676838040609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) : 0.9091185E-05 (-0.2038009E-05) number of electron 560.0000048 magnetization augmentation part 35.1354187 magnetization free energy = -0.676838031518E+03 energy without entropy= -0.676838031518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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6.87726 -0.00000 0.43911 0.029478 -0.000000 0.024772 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8380315180 eV energy without entropy= -676.8380315180 energy(sigma->0) = -676.83803152 d Force = 0.6901019E-02[ 0.308E-02, 0.107E-01] d Energy = 0.7266847E-02-0.366E-03 d Force =-0.3289151E+01[-0.322E+01,-0.336E+01] d Ewald =-0.5370981E+01 0.208E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4460978E-02 (-0.2655962E+00) number of electron 560.0000056 magnetization augmentation part 35.1452741 magnetization free energy = -0.676833579631E+03 energy without entropy= -0.676833579631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.5447636E-02 (-0.6256241E-02) number of electron 560.0000056 magnetization augmentation part 35.1389416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8331 0.8331 free energy = -0.676839027267E+03 energy without entropy= -0.676839027267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2804799E-03 (-0.9583559E-04) number of electron 560.0000056 magnetization augmentation part 35.1373705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 1.0320 1.8897 free energy = -0.676838746787E+03 energy without entropy= -0.676838746787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.6456923E-04 (-0.8128560E-04) number of electron 560.0000056 magnetization augmentation part 35.1384524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.2159 0.9619 0.8648 free energy = -0.676838682218E+03 energy without entropy= -0.676838682218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.6564245E-05 (-0.1393527E-04) number of electron 560.0000056 magnetization augmentation part 35.1385110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 2.4215 1.0194 1.0194 0.8130 free energy = -0.676838688782E+03 energy without entropy= -0.676838688782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) : 0.1712950E-05 (-0.2870591E-05) number of electron 560.0000056 magnetization augmentation part 35.1385110 magnetization free energy = -0.676838687069E+03 energy without entropy= -0.676838687069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8471 2 -35.8471 3 -35.4434 4 -35.4434 5 -35.4551 6 -35.4551 7 -35.4551 8 -35.4551 9 -39.5503 10 -40.3990 11 -39.4238 12 -39.4238 13 -39.3626 14 -39.3626 15 -39.3626 16 -39.3626 17 -95.2358 18 -95.2358 19 -95.2358 20 -95.2358 21 -95.0965 22 -95.0965 23 -95.0965 24 -95.0965 25 -94.1691 26 -94.1691 27 -94.2371 28 -94.2371 29 -93.4465 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0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1598.34 direct lattice vectors reciprocal lattice vectors 20.221995015 0.000000000 -0.166653448 0.049489247 -0.061718765 0.004628181 10.110997508 8.101263872 -0.083326724 0.000000000 0.123437530 0.000000000 -0.913114803 0.000000000 9.763957837 0.000844694 0.000000000 0.102496479 length of vectors 20.222681716 12.956453614 9.806561644 0.079245262 0.123437530 0.102499960 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 -.219E-05 0.692E+02 0.135E+03 0.900E-11 -.692E+02 0.114E+01 0.000E+00 0.357E-01 -.642E-02 -.623E-06 -.326E-02 0.137E+03 0.219E-05 -.692E+02 -.135E+03 -.898E-11 0.692E+02 -.114E+01 0.000E+00 -.357E-01 0.642E-02 0.623E-06 0.326E-02 -.132E+03 0.121E-05 0.694E+02 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-0.109585 -0.005591 15.43420 2.07631 6.44937 -0.000437 -0.109585 0.005591 25.54520 6.02495 6.36604 -0.000437 0.109585 0.005591 13.98568 6.02495 3.06461 0.000437 0.109585 -0.005591 23.14805 3.25615 2.57116 0.025562 -0.018971 0.005463 16.38283 3.25615 6.85949 -0.025562 -0.018971 -0.005463 6.27183 4.84512 6.94282 -0.025562 0.018971 -0.005463 13.03705 4.84512 2.65448 0.025562 0.018971 0.005463 13.32140 -0.00000 7.83152 -0.065508 0.000000 0.016202 5.98748 -0.00000 1.76579 0.065508 0.000000 -0.016202 12.43021 -0.00000 9.15777 -0.028762 0.000000 -0.020572 6.87867 -0.00000 0.43954 0.028762 0.000000 0.020572 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8386870690 eV energy without entropy= -676.8386870690 energy(sigma->0) = -676.83868707 d Force = 0.5540897E-03[-0.223E-03, 0.133E-02] d Energy = 0.6555509E-03-0.101E-03 d Force =-0.1376510E+01[-0.136E+01,-0.139E+01] d Ewald =-0.2275069E+01 0.899E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5952898E-03 (-0.2748403E+00) number of electron 560.0000060 magnetization augmentation part 35.1463442 magnetization free energy = -0.676838093492E+03 energy without entropy= -0.676838093492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.5686005E-02 (-0.6580409E-02) number of electron 560.0000060 magnetization augmentation part 35.1378265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 0.8759 free energy = -0.676843779497E+03 energy without entropy= -0.676843779497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3126202E-03 (-0.1080228E-03) number of electron 560.0000060 magnetization augmentation part 35.1366533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 1.0576 1.7861 free energy = -0.676843466876E+03 energy without entropy= -0.676843466876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.7298202E-04 (-0.7573235E-04) number of electron 560.0000060 magnetization augmentation part 35.1380151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.1708 0.9451 0.9451 free energy = -0.676843393894E+03 energy without entropy= -0.676843393894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.7937451E-05 (-0.1243396E-04) number of electron 560.0000060 magnetization augmentation part 35.1380292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.3658 1.0712 1.0712 0.8103 free energy = -0.676843401832E+03 energy without entropy= -0.676843401832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.5233887E-06 (-0.2549174E-05) number of electron 560.0000060 magnetization augmentation part 35.1380292 magnetization free energy = -0.676843401309E+03 energy without entropy= -0.676843401309E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8495 2 -35.8495 3 -35.4431 4 -35.4431 5 -35.4550 6 -35.4550 7 -35.4550 8 -35.4550 9 -39.5576 10 -40.4092 11 -39.4246 12 -39.4246 13 -39.3608 14 -39.3608 15 -39.3608 16 -39.3608 17 -95.2363 18 -95.2363 19 -95.2363 20 -95.2363 21 -95.0954 22 -95.0954 23 -95.0954 24 -95.0954 25 -94.1745 26 -94.1745 27 -94.2415 28 -94.2415 29 -93.4490 30 -93.4490 31 -93.4490 32 -93.4490 33 -74.6511 34 -74.6511 35 -74.6511 36 -74.6511 37 -74.6534 38 -74.6535 39 -74.6534 40 -74.6535 41 -74.7560 42 -74.7560 43 -74.7560 44 -74.7560 45 -74.9060 46 -74.9060 47 -74.9060 48 -74.9060 49 -74.8121 50 -74.8121 51 -74.8121 52 -74.8121 53 -74.7021 54 -74.7021 55 -74.7021 56 -74.7021 57 -74.7853 58 -74.7853 59 -74.7853 60 -74.7853 61 -74.3899 62 -74.3899 63 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-0.011918 0.014886 0.003793 13.03959 4.84570 2.65448 0.011918 0.014886 -0.003793 13.32058 -0.00000 7.82974 -0.026083 0.000000 0.004159 5.99042 -0.00000 1.76704 0.026083 0.000000 -0.004159 12.43086 -0.00000 9.15651 -0.026194 0.000000 -0.011783 6.88014 -0.00000 0.44027 0.026194 0.000000 0.011783 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8434013085 eV energy without entropy= -676.8434013085 energy(sigma->0) = -676.84340131 d Force = 0.4513948E-02[ 0.348E-02, 0.554E-02] d Energy = 0.4714240E-02-0.200E-03 d Force =-0.2466130E+01[-0.245E+01,-0.248E+01] d Ewald =-0.3811728E+01 0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004714 1 .order -0.004667 -0.005727 -0.003606 (g-gl).g = 0.394E-01 g.g = 0.357E-01 gl.gl = 0.225E-01 g(Force) = 0.352E-01 g(Stress)= 0.562E-03 ortho =-0.476E-03 gamma = 1.75536 trial = 0.16412 opt step = 0.37739 (harmonic = 0.44312) maximal distance =0.02100653 next E = -676.845848 (d E = -0.00716) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5949269E-02 (-0.4639524E+00) number of electron 560.0000060 magnetization augmentation part 35.1482189 magnetization free energy = -0.676837452563E+03 energy without entropy= -0.676837452563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.9560078E-02 (-0.1106207E-01) number of electron 560.0000060 magnetization augmentation part 35.1372081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 0.8756 free energy = -0.676847012641E+03 energy without entropy= -0.676847012641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5284720E-03 (-0.1819618E-03) number of electron 560.0000060 magnetization augmentation part 35.1355676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 1.0586 1.7843 free energy = -0.676846484169E+03 energy without entropy= -0.676846484169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1256990E-03 (-0.1270414E-03) number of electron 560.0000060 magnetization augmentation part 35.1372851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.1732 0.9444 0.9444 free energy = -0.676846358470E+03 energy without entropy= -0.676846358470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1445985E-04 (-0.2103083E-04) number of electron 560.0000060 magnetization augmentation part 35.1373096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.3681 1.0723 1.0723 0.8087 free energy = -0.676846372930E+03 energy without entropy= -0.676846372930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) : 0.4470712E-06 (-0.4315784E-05) number of electron 560.0000060 magnetization augmentation part 35.1373096 magnetization free energy = -0.676846372483E+03 energy without entropy= -0.676846372483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8529 2 -35.8529 3 -35.4432 4 -35.4432 5 -35.4546 6 -35.4546 7 -35.4546 8 -35.4546 9 -39.5668 10 -40.4237 11 -39.4256 12 -39.4256 13 -39.3580 14 -39.3580 15 -39.3580 16 -39.3580 17 -95.2364 18 -95.2364 19 -95.2364 20 -95.2364 21 -95.0944 22 -95.0944 23 -95.0944 24 -95.0944 25 -94.1817 26 -94.1817 27 -94.2475 28 -94.2475 29 -93.4521 30 -93.4521 31 -93.4521 32 -93.4521 33 -74.6472 34 -74.6472 35 -74.6472 36 -74.6472 37 -74.6442 38 -74.6442 39 -74.6442 40 -74.6442 41 -74.7541 42 -74.7541 43 -74.7541 44 -74.7541 45 -74.9098 46 -74.9098 47 -74.9098 48 -74.9098 49 -74.8216 50 -74.8217 51 -74.8216 52 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0.806E+02 0.841E+01 -.577E-12 -.887E+02 0.115E+00 -.847E-21 0.813E+01 0.312E-03 0.405E-07 0.619E-03 ----------------------------------------------------------------------------------------------- -.891E-10 -.131E-09 -.405E-09 0.147E-12 0.142E-12 0.853E-13 -.151E-13 -.533E-14 -.533E-14 -.109E-11 0.331E-11 0.158E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.54646 -0.00000 4.00719 -0.002186 0.000000 -0.028164 5.76729 -0.00000 5.58892 0.002186 0.000000 0.028164 2.93877 -0.00000 9.10311 0.024231 0.000000 0.046851 16.37498 -0.00000 0.49299 -0.024231 0.000000 -0.046851 23.32678 4.94501 8.07894 -0.018983 -0.018993 0.000599 16.21322 4.94501 1.35224 0.018983 -0.018993 -0.000599 6.10010 3.16070 1.43470 0.018983 0.018993 -0.000599 13.21366 3.16070 8.16140 -0.018983 0.018993 0.000599 9.65688 -0.00000 4.79805 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.60031 4.05286 4.83928 0.000000 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-0.015750 16.38398 3.25926 6.85918 0.005801 -0.009535 0.015750 6.27086 4.84646 6.94164 0.005801 0.009535 0.015750 13.04289 4.84646 2.65446 -0.005801 0.009535 -0.015750 13.31952 -0.00000 7.82744 0.025339 0.000000 -0.011665 5.99423 -0.00000 1.76866 -0.025339 0.000000 0.011665 12.43171 -0.00000 9.15488 -0.022902 0.000000 -0.000352 6.88205 -0.00000 0.44122 0.022902 0.000000 0.000352 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8463724826 eV energy without entropy= -676.8463724826 energy(sigma->0) = -676.84637248 d Force = 0.2784742E-02[ 0.104E-02, 0.453E-02] d Energy = 0.2971174E-02-0.186E-03 d Force =-0.3164256E+01[-0.314E+01,-0.319E+01] d Ewald =-0.4910752E+01 0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6682774E-03 (-0.4334564E-01) number of electron 560.0000059 magnetization augmentation part 35.1401439 magnetization free energy = -0.676845704652E+03 energy without entropy= -0.676845704652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.9108647E-03 (-0.1051146E-02) number of electron 560.0000059 magnetization augmentation part 35.1368221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 0.8867 free energy = -0.676846615517E+03 energy without entropy= -0.676846615517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4666615E-04 (-0.1726852E-04) number of electron 560.0000059 magnetization augmentation part 35.1364599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 1.0526 1.8059 free energy = -0.676846568851E+03 energy without entropy= -0.676846568851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1017140E-04 (-0.1181230E-04) number of electron 560.0000059 magnetization augmentation part 35.1370418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.1889 0.9447 0.9447 free energy = -0.676846558679E+03 energy without entropy= -0.676846558679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4805 total energy-change (2. order) :-0.5440161E-06 (-0.1871444E-05) number of electron 560.0000059 magnetization augmentation part 35.1370418 magnetization free energy = -0.676846559223E+03 energy without entropy= -0.676846559223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8543 2 -35.8543 3 -35.4433 4 -35.4433 5 -35.4545 6 -35.4545 7 -35.4545 8 -35.4545 9 -39.5700 10 -40.4281 11 -39.4259 12 -39.4259 13 -39.3568 14 -39.3568 15 -39.3568 16 -39.3568 17 -95.2366 18 -95.2366 19 -95.2366 20 -95.2366 21 -95.0940 22 -95.0940 23 -95.0940 24 -95.0940 25 -94.1841 26 -94.1841 27 -94.2493 28 -94.2493 29 -93.4531 30 -93.4531 31 -93.4531 32 -93.4531 33 -74.6467 34 -74.6467 35 -74.6467 36 -74.6467 37 -74.6419 38 -74.6419 39 -74.6419 40 -74.6419 41 -74.7540 42 -74.7540 43 -74.7540 44 -74.7540 45 -74.9110 46 -74.9110 47 -74.9110 48 -74.9110 49 -74.8243 50 -74.8243 51 -74.8243 52 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2.57215 -0.011228 -0.007898 -0.019407 16.38418 3.25979 6.85913 0.011228 -0.007898 0.019407 6.27070 4.84669 6.94143 0.011228 0.007898 0.019407 13.04390 4.84669 2.65446 -0.011228 0.007898 -0.019407 13.31919 -0.00000 7.82674 0.041080 -0.000000 -0.016558 5.99540 -0.00000 1.76916 -0.041080 -0.000000 0.016558 12.43196 -0.00000 9.15439 -0.021915 -0.000000 0.003073 6.88263 -0.00000 0.44151 0.021915 -0.000000 -0.003073 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8465592234 eV energy without entropy= -676.8465592234 energy(sigma->0) = -676.84655922 d Force = 0.1560481E-03[-0.643E-05, 0.319E-03] d Energy = 0.1867409E-03-0.307E-04 d Force =-0.9572043E+00[-0.955E+00,-0.959E+00] d Ewald =-0.1490368E+01 0.533E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1732335E-02 (-0.7630544E-01) number of electron 560.0000057 magnetization augmentation part 35.1413294 magnetization free energy = -0.676848291015E+03 energy without entropy= -0.676848291015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1606276E-02 (-0.1890823E-02) number of electron 560.0000057 magnetization augmentation part 35.1361788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.676849897290E+03 energy without entropy= -0.676849897290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.9374777E-04 (-0.3491097E-04) number of electron 560.0000057 magnetization augmentation part 35.1359733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 1.0762 1.8181 free energy = -0.676849803543E+03 energy without entropy= -0.676849803543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.2236498E-04 (-0.2105673E-04) number of electron 560.0000057 magnetization augmentation part 35.1370231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.2366 0.9721 0.9721 free energy = -0.676849781178E+03 energy without entropy= -0.676849781178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1347333E-05 (-0.3587564E-05) number of electron 560.0000057 magnetization augmentation part 35.1370231 magnetization free energy = -0.676849782525E+03 energy without entropy= -0.676849782525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8540 2 -35.8540 3 -35.4446 4 -35.4446 5 -35.4560 6 -35.4560 7 -35.4560 8 -35.4560 9 -39.5706 10 -40.4296 11 -39.4246 12 -39.4246 13 -39.3563 14 -39.3563 15 -39.3563 16 -39.3563 17 -95.2368 18 -95.2368 19 -95.2368 20 -95.2368 21 -95.0915 22 -95.0915 23 -95.0915 24 -95.0915 25 -94.1877 26 -94.1877 27 -94.2500 28 -94.2500 29 -93.4571 30 -93.4572 31 -93.4571 32 -93.4572 33 -74.6443 34 -74.6443 35 -74.6443 36 -74.6443 37 -74.6445 38 -74.6445 39 -74.6445 40 -74.6445 41 -74.7559 42 -74.7559 43 -74.7559 44 -74.7559 45 -74.9116 46 -74.9116 47 -74.9116 48 -74.9116 49 -74.8228 50 -74.8228 51 -74.8228 52 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0.806E+02 0.838E+01 0.787E-12 -.887E+02 0.119E+00 0.000E+00 0.813E+01 0.105E-03 -.176E-08 -.378E-04 ----------------------------------------------------------------------------------------------- -.270E-09 -.934E-10 0.749E-10 -.728E-13 0.596E-12 -.455E-12 -.204E-13 0.320E-13 -.533E-14 0.184E-10 -.302E-11 -.199E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.54461 -0.00000 4.00542 -0.001279 -0.000000 -0.026734 5.76964 -0.00000 5.59089 0.001279 -0.000000 0.026734 2.94205 -0.00000 9.10674 0.021840 -0.000000 0.046616 16.37219 -0.00000 0.48957 -0.021840 -0.000000 -0.046616 23.32533 4.94606 8.08014 -0.018317 -0.019700 -0.001370 16.21515 4.94606 1.35230 0.018317 -0.019700 0.001370 6.10203 3.16187 1.43423 0.018317 0.019700 0.001370 13.21221 3.16187 8.16207 -0.018317 0.019700 -0.001370 9.65712 -0.00000 4.79815 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.60056 4.05397 4.83912 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2.57264 -0.009680 -0.009021 -0.019062 16.38332 3.26059 6.85979 0.009680 -0.009021 0.019062 6.27020 4.84735 6.94173 0.009680 0.009021 0.019062 13.04404 4.84735 2.65458 -0.009680 0.009021 -0.019062 13.31824 -0.00000 7.82616 0.022275 -0.000000 -0.011572 5.99600 -0.00000 1.77014 -0.022275 -0.000000 0.011572 12.43119 -0.00000 9.15432 -0.023257 -0.000000 0.004929 6.88305 -0.00000 0.44199 0.023257 -0.000000 -0.004929 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8497825250 eV energy without entropy= -676.8497825250 energy(sigma->0) = -676.84978252 d Force = 0.3030498E-02[ 0.257E-02, 0.349E-02] d Energy = 0.3223302E-02-0.193E-03 d Force =-0.2461874E+01[-0.246E+01,-0.246E+01] d Ewald =-0.3437406E+01 0.976E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003223 1 .order -0.003200 -0.003652 -0.002748 (g-gl).g = 0.137E-01 g.g = 0.166E-01 gl.gl = 0.357E-01 g(Force) = 0.159E-01 g(Stress)= 0.669E-03 ortho = 0.109E-03 gamma = 0.38276 trial = 0.21980 opt step = 0.87921 (harmonic = 0.88833) maximal distance =0.01710861 next E = -676.853939 (d E = -0.00738) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9116700E-02 (-0.6867038E+00) number of electron 560.0000049 magnetization augmentation part 35.1503172 magnetization free energy = -0.676840664477E+03 energy without entropy= -0.676840664477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1433910E-01 (-0.1686328E-01) number of electron 560.0000049 magnetization augmentation part 35.1349201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 0.8933 free energy = -0.676855003577E+03 energy without entropy= -0.676855003577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8604349E-03 (-0.3125530E-03) number of electron 560.0000049 magnetization augmentation part 35.1337203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 1.0763 1.8214 free energy = -0.676854143142E+03 energy without entropy= -0.676854143142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.2038031E-03 (-0.1848833E-03) number of electron 560.0000049 magnetization augmentation part 35.1365903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.2346 0.9742 0.9742 free energy = -0.676853939339E+03 energy without entropy= -0.676853939339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.2159263E-04 (-0.3148101E-04) number of electron 560.0000049 magnetization augmentation part 35.1359161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 2.5470 1.0685 1.0685 0.8044 free energy = -0.676853960932E+03 energy without entropy= -0.676853960932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.3812602E-06 (-0.5385484E-05) number of electron 560.0000049 magnetization augmentation part 35.1359161 magnetization free energy = -0.676853961313E+03 energy without entropy= -0.676853961313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8523 2 -35.8523 3 -35.4492 4 -35.4492 5 -35.4614 6 -35.4614 7 -35.4614 8 -35.4614 9 -39.5715 10 -40.4329 11 -39.4200 12 -39.4200 13 -39.3549 14 -39.3549 15 -39.3549 16 -39.3549 17 -95.2370 18 -95.2370 19 -95.2370 20 -95.2370 21 -95.0849 22 -95.0849 23 -95.0849 24 -95.0849 25 -94.1980 26 -94.1980 27 -94.2521 28 -94.2521 29 -93.4697 30 -93.4697 31 -93.4697 32 -93.4697 33 -74.6367 34 -74.6367 35 -74.6367 36 -74.6367 37 -74.6523 38 -74.6523 39 -74.6523 40 -74.6523 41 -74.7613 42 -74.7613 43 -74.7613 44 -74.7613 45 -74.9134 46 -74.9134 47 -74.9134 48 -74.9134 49 -74.8200 50 -74.8200 51 -74.8200 52 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2.57411 -0.005151 -0.012517 -0.018040 16.38073 3.26297 6.86180 0.005151 -0.012517 0.018040 6.26872 4.84932 6.94262 0.005151 0.012517 0.018040 13.04447 4.84932 2.65493 -0.005151 0.012517 -0.018040 13.31539 -0.00000 7.82445 -0.033349 -0.000000 0.003000 5.99781 -0.00000 1.77310 0.033349 -0.000000 -0.003000 12.42889 -0.00000 9.15412 -0.027497 -0.000000 0.010139 6.88431 -0.00000 0.44343 0.027497 -0.000000 -0.010139 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8539613128 eV energy without entropy= -676.8539613128 energy(sigma->0) = -676.85396131 d Force = 0.3506471E-02[-0.708E-03, 0.772E-02] d Energy = 0.4178788E-02-0.672E-03 d Force =-0.7368539E+01[-0.735E+01,-0.738E+01] d Ewald =-0.1029060E+02 0.292E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1804699E-02 (-0.5821827E-01) number of electron 560.0000045 magnetization augmentation part 35.1407790 magnetization free energy = -0.676855765631E+03 energy without entropy= -0.676855765631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1192086E-02 (-0.1420183E-02) number of electron 560.0000045 magnetization augmentation part 35.1365392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.676856957717E+03 energy without entropy= -0.676856957717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.6253975E-04 (-0.2627559E-04) number of electron 560.0000045 magnetization augmentation part 35.1357502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 1.0382 1.8700 free energy = -0.676856895177E+03 energy without entropy= -0.676856895177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.1863768E-04 (-0.1521919E-04) number of electron 560.0000045 magnetization augmentation part 35.1364503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.2420 0.9245 0.9245 free energy = -0.676856876540E+03 energy without entropy= -0.676856876540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5053 total energy-change (2. order) :-0.1393695E-05 (-0.2623011E-05) number of electron 560.0000045 magnetization augmentation part 35.1364503 magnetization free energy = -0.676856877933E+03 energy without entropy= -0.676856877933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8523 2 -35.8523 3 -35.4479 4 -35.4479 5 -35.4615 6 -35.4615 7 -35.4615 8 -35.4615 9 -39.5727 10 -40.4319 11 -39.4230 12 -39.4230 13 -39.3558 14 -39.3558 15 -39.3558 16 -39.3558 17 -95.2375 18 -95.2375 19 -95.2375 20 -95.2375 21 -95.0864 22 -95.0864 23 -95.0864 24 -95.0864 25 -94.1983 26 -94.1983 27 -94.2511 28 -94.2511 29 -93.4715 30 -93.4716 31 -93.4715 32 -93.4716 33 -74.6417 34 -74.6417 35 -74.6417 36 -74.6417 37 -74.6533 38 -74.6533 39 -74.6533 40 -74.6533 41 -74.7605 42 -74.7605 43 -74.7605 44 -74.7605 45 -74.9127 46 -74.9127 47 -74.9127 48 -74.9127 49 -74.8201 50 -74.8201 51 -74.8201 52 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-0.000778 -0.014062 -0.015817 16.37948 3.26370 6.86264 0.000778 -0.014062 0.015817 6.26814 4.85012 6.94307 0.000778 0.014062 0.015817 13.04413 4.85012 2.65504 -0.000778 0.014062 -0.015817 13.31398 -0.00000 7.82412 -0.039789 0.000000 0.004497 5.99830 -0.00000 1.77399 0.039789 0.000000 -0.004497 12.42770 -0.00000 9.15428 -0.028154 0.000000 0.001440 6.88457 -0.00000 0.44383 0.028154 0.000000 -0.001440 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8568779334 eV energy without entropy= -676.8568779334 energy(sigma->0) = -676.85687793 d Force = 0.2646886E-02[ 0.246E-02, 0.283E-02] d Energy = 0.2916621E-02-0.270E-03 d Force =-0.1001364E+01[-0.998E+00,-0.100E+01] d Ewald =-0.2002258E+01 0.100E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002917 1 .order -0.002873 -0.003057 -0.002690 (g-gl).g = 0.293E-01 g.g = 0.289E-01 gl.gl = 0.166E-01 g(Force) = 0.283E-01 g(Stress)= 0.584E-03 ortho =-0.231E-03 gamma = 1.76577 trial = 0.10741 opt step = 0.42964 (harmonic = 0.89456) maximal distance =0.01675397 next E = -676.866691 (d E = -0.01273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3368284E-02 (-0.5222342E+00) number of electron 560.0000036 magnetization augmentation part 35.1514348 magnetization free energy = -0.676853508256E+03 energy without entropy= -0.676853508256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.1044660E-01 (-0.1249116E-01) number of electron 560.0000036 magnetization augmentation part 35.1387761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 0.8772 free energy = -0.676863954853E+03 energy without entropy= -0.676863954853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.6004365E-03 (-0.2290118E-03) number of electron 560.0000036 magnetization augmentation part 35.1360169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 1.0368 1.8821 free energy = -0.676863354417E+03 energy without entropy= -0.676863354417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.1849543E-03 (-0.1403039E-03) number of electron 560.0000036 magnetization augmentation part 35.1379117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.2386 0.9344 0.9176 free energy = -0.676863169462E+03 energy without entropy= -0.676863169462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.1918944E-04 (-0.2471151E-04) number of electron 560.0000036 magnetization augmentation part 35.1379556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 2.3335 1.0315 1.0315 0.8264 free energy = -0.676863188652E+03 energy without entropy= -0.676863188652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.3981913E-05 (-0.4779562E-05) number of electron 560.0000036 magnetization augmentation part 35.1379556 magnetization free energy = -0.676863184670E+03 energy without entropy= -0.676863184670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8512 2 -35.8512 3 -35.4416 4 -35.4416 5 -35.4593 6 -35.4593 7 -35.4593 8 -35.4593 9 -39.5768 10 -40.4308 11 -39.4330 12 -39.4330 13 -39.3608 14 -39.3608 15 -39.3608 16 -39.3608 17 -95.2395 18 -95.2396 19 -95.2395 20 -95.2396 21 -95.0896 22 -95.0896 23 -95.0896 24 -95.0896 25 -94.1989 26 -94.1989 27 -94.2492 28 -94.2492 29 -93.4762 30 -93.4762 31 -93.4762 32 -93.4762 33 -74.6532 34 -74.6532 35 -74.6532 36 -74.6532 37 -74.6584 38 -74.6584 39 -74.6584 40 -74.6584 41 -74.7587 42 -74.7587 43 -74.7587 44 -74.7587 45 -74.9119 46 -74.9119 47 -74.9119 48 -74.9119 49 -74.8256 50 -74.8256 51 -74.8256 52 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-0.018768 -0.009461 16.37573 3.26589 6.86514 -0.012791 -0.018768 0.009461 6.26641 4.85251 6.94443 -0.012791 0.018768 0.009461 13.04311 4.85251 2.65537 0.012791 0.018768 -0.009461 13.30974 -0.00000 7.82315 -0.059758 0.000000 0.009463 5.99978 -0.00000 1.77665 0.059758 0.000000 -0.009463 12.42415 -0.00000 9.15475 -0.030328 0.000000 -0.024775 6.88538 -0.00000 0.44506 0.030328 0.000000 0.024775 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8631846698 eV energy without entropy= -676.8631846698 energy(sigma->0) = -676.86318467 d Force = 0.5659471E-02[ 0.394E-02, 0.738E-02] d Energy = 0.6306736E-02-0.647E-03 d Force =-0.2962005E+01[-0.293E+01,-0.299E+01] d Ewald =-0.5960651E+01 0.300E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3696163E-01 (-0.2090457E+01) number of electron 560.0000018 magnetization augmentation part 35.1689002 magnetization free energy = -0.676826227026E+03 energy without entropy= -0.676826227026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.4172842E-01 (-0.4962798E-01) number of electron 560.0000017 magnetization augmentation part 35.1439510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8753 0.8753 free energy = -0.676867955445E+03 energy without entropy= -0.676867955445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2415455E-02 (-0.9214853E-03) number of electron 560.0000017 magnetization augmentation part 35.1370479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 1.0400 1.8629 free energy = -0.676865539990E+03 energy without entropy= -0.676865539990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.7654777E-03 (-0.5398253E-03) number of electron 560.0000017 magnetization augmentation part 35.1401292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.2412 0.9320 0.9259 free energy = -0.676864774513E+03 energy without entropy= -0.676864774513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.9144219E-04 (-0.9802907E-04) number of electron 560.0000017 magnetization augmentation part 35.1403360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.3333 1.0357 1.0357 0.8241 free energy = -0.676864865955E+03 energy without entropy= -0.676864865955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1196370E-04 (-0.1793505E-04) number of electron 560.0000017 magnetization augmentation part 35.1400809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.3980 1.1631 1.1631 0.9545 0.9545 free energy = -0.676864853991E+03 energy without entropy= -0.676864853991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8106865E-05 (-0.2924605E-05) number of electron 560.0000017 magnetization augmentation part 35.1400809 magnetization free energy = -0.676864845884E+03 energy without entropy= -0.676864845884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8491 2 -35.8491 3 -35.4285 4 -35.4285 5 -35.4546 6 -35.4546 7 -35.4546 8 -35.4546 9 -39.5852 10 -40.4286 11 -39.4534 12 -39.4534 13 -39.3710 14 -39.3710 15 -39.3710 16 -39.3710 17 -95.2441 18 -95.2441 19 -95.2441 20 -95.2441 21 -95.0963 22 -95.0963 23 -95.0963 24 -95.0963 25 -94.2000 26 -94.2000 27 -94.2454 28 -94.2454 29 -93.4854 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PRESSURE = 0.6047901 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1601.61 direct lattice vectors reciprocal lattice vectors 20.210578438 0.000000000 -0.154031469 0.049514101 -0.061519165 0.004600467 10.105289219 8.127548549 -0.077015734 0.000000000 0.123038330 0.000000000 -0.906564642 0.000000000 9.757212508 0.000781650 0.000000000 0.102560912 length of vectors 20.211165392 12.968417291 9.799237489 0.079103844 0.123038330 0.102563891 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 -.176E-05 0.690E+02 0.138E+03 0.566E-13 -.690E+02 0.114E+01 0.000E+00 0.534E-01 -.431E-02 0.361E-06 -.161E-02 0.139E+03 0.176E-05 -.690E+02 -.138E+03 -.137E-11 0.690E+02 -.114E+01 0.000E+00 -.534E-01 0.431E-02 -.361E-06 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-0.001744 -0.004562 -0.029745 3.87475 2.08349 3.14561 0.020453 -0.092249 -0.000451 15.42926 2.08349 6.45757 -0.020453 -0.092249 0.000451 25.53455 6.04406 6.38056 -0.020453 0.092249 0.000451 13.98004 6.04406 3.06859 0.020453 0.092249 -0.000451 23.14635 3.27027 2.57901 0.040099 -0.028278 0.003378 16.36824 3.27027 6.87014 -0.040099 -0.028278 -0.003378 6.26295 4.85728 6.94715 -0.040099 0.028278 -0.003378 13.04106 4.85728 2.65603 0.040099 0.028278 0.003378 13.30127 -0.00000 7.82120 -0.099544 -0.000000 0.019443 6.00274 -0.00000 1.78198 0.099544 -0.000000 -0.019443 12.41704 -0.00000 9.15568 -0.034755 -0.000000 -0.077077 6.88698 -0.00000 0.44750 0.034755 -0.000000 0.077077 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8648458842 eV energy without entropy= -676.8648458842 energy(sigma->0) = -676.86484588 d Force = 0.7812752E-03[-0.632E-02, 0.788E-02] d Energy = 0.1661214E-02-0.880E-03 d Force =-0.5732613E+01[-0.560E+01,-0.586E+01] d Ewald =-0.1171206E+02 0.598E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4491123E-02 (-0.3010602E+00) number of electron 560.0000025 magnetization augmentation part 35.1306064 magnetization free energy = -0.676860362868E+03 energy without entropy= -0.676860362868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.6038760E-02 (-0.7294593E-02) number of electron 560.0000025 magnetization augmentation part 35.1404415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 0.8707 free energy = -0.676866401627E+03 energy without entropy= -0.676866401627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3631703E-03 (-0.1333030E-03) number of electron 560.0000025 magnetization augmentation part 35.1417862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 1.0367 1.8862 free energy = -0.676866038457E+03 energy without entropy= -0.676866038457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.1138973E-03 (-0.8630314E-04) number of electron 560.0000025 magnetization augmentation part 35.1399808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.2259 0.9336 0.9106 free energy = -0.676865924560E+03 energy without entropy= -0.676865924560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1377423E-04 (-0.1479617E-04) number of electron 560.0000025 magnetization augmentation part 35.1399278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.3186 1.0194 1.0194 0.8253 free energy = -0.676865938334E+03 energy without entropy= -0.676865938334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.2503293E-06 (-0.2955836E-05) number of electron 560.0000025 magnetization augmentation part 35.1399278 magnetization free energy = -0.676865938584E+03 energy without entropy= -0.676865938584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8499 2 -35.8499 3 -35.4319 4 -35.4319 5 -35.4560 6 -35.4560 7 -35.4560 8 -35.4560 9 -39.5826 10 -40.4291 11 -39.4464 12 -39.4464 13 -39.3674 14 -39.3674 15 -39.3674 16 -39.3674 17 -95.2429 18 -95.2429 19 -95.2429 20 -95.2429 21 -95.0940 22 -95.0940 23 -95.0940 24 -95.0940 25 -94.1996 26 -94.1996 27 -94.2468 28 -94.2468 29 -93.4817 30 -93.4817 31 -93.4817 32 -93.4817 33 -74.6692 34 -74.6692 35 -74.6692 36 -74.6692 37 -74.6646 38 -74.6646 39 -74.6646 40 -74.6646 41 -74.7574 42 -74.7574 43 -74.7574 44 -74.7574 45 -74.9113 46 -74.9113 47 -74.9113 48 -74.9113 49 -74.8293 50 -74.8293 51 -74.8293 52 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23.14866 3.26861 2.57790 0.029707 -0.024593 -0.001605 16.37109 3.26861 6.86824 -0.029707 -0.024593 0.001605 6.26427 4.85547 6.94612 -0.029707 0.024593 0.001605 13.04184 4.85547 2.65578 0.029707 0.024593 -0.001605 13.30449 -0.00000 7.82194 -0.084420 -0.000000 0.015596 6.00162 -0.00000 1.77995 0.084420 -0.000000 -0.015596 12.41974 -0.00000 9.15533 -0.033000 -0.000000 -0.057176 6.88637 -0.00000 0.44657 0.033000 -0.000000 0.057176 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8659385845 eV energy without entropy= -676.8659385845 energy(sigma->0) = -676.86593858 d Force = 0.1417513E-02[ 0.433E-03, 0.240E-02] d Energy = 0.1092700E-02 0.325E-03 d Force = 0.2145403E+01[ 0.216E+01, 0.213E+01] d Ewald = 0.4415400E+01-0.227E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1096467E-02 (-0.2107191E+00) number of electron 560.0000019 magnetization augmentation part 35.1502393 magnetization free energy = -0.676867034801E+03 energy without entropy= -0.676867034801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.4171587E-02 (-0.5239087E-02) number of electron 560.0000019 magnetization augmentation part 35.1397039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.676871206388E+03 energy without entropy= -0.676871206388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2959516E-03 (-0.1079489E-03) number of electron 560.0000019 magnetization augmentation part 35.1360400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 1.0802 1.8062 free energy = -0.676870910437E+03 energy without entropy= -0.676870910437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8054849E-04 (-0.5797045E-04) number of electron 560.0000019 magnetization augmentation part 35.1373467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 2.2338 0.9914 0.9914 free energy = -0.676870829888E+03 energy without entropy= -0.676870829888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3319699E-05 (-0.9271166E-05) number of electron 560.0000019 magnetization augmentation part 35.1373467 magnetization free energy = -0.676870833208E+03 energy without entropy= -0.676870833208E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8499 2 -35.8499 3 -35.4349 4 -35.4349 5 -35.4580 6 -35.4580 7 -35.4580 8 -35.4580 9 -39.5883 10 -40.4313 11 -39.4510 12 -39.4510 13 -39.3657 14 -39.3657 15 -39.3657 16 -39.3657 17 -95.2422 18 -95.2422 19 -95.2422 20 -95.2422 21 -95.1012 22 -95.1012 23 -95.1012 24 -95.1012 25 -94.2033 26 -94.2033 27 -94.2470 28 -94.2470 29 -93.4831 30 -93.4831 31 -93.4831 32 -93.4831 33 -74.6662 34 -74.6662 35 -74.6662 36 -74.6662 37 -74.6623 38 -74.6624 39 -74.6623 40 -74.6624 41 -74.7573 42 -74.7573 43 -74.7573 44 -74.7573 45 -74.9117 46 -74.9117 47 -74.9117 48 -74.9117 49 -74.8387 50 -74.8387 51 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3.26998 2.57897 0.007409 -0.018269 -0.012481 16.36840 3.26998 6.87019 -0.007409 -0.018269 0.012481 6.26291 4.85746 6.94735 -0.007409 0.018269 0.012481 13.04137 4.85746 2.65612 0.007409 0.018269 -0.012481 13.30106 -0.00000 7.82187 -0.063622 0.000000 0.010407 6.00322 -0.00000 1.78160 0.063622 0.000000 -0.010407 12.41717 -0.00000 9.15563 -0.030051 0.000000 -0.045332 6.88711 -0.00000 0.44784 0.030051 0.000000 0.045332 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8708332078 eV energy without entropy= -676.8708332078 energy(sigma->0) = -676.87083321 d Force = 0.4623548E-02[ 0.380E-02, 0.545E-02] d Energy = 0.4894623E-02-0.271E-03 d Force = 0.7769129E+00[ 0.785E+00, 0.769E+00] d Ewald =-0.1918241E+01 0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004895 1 .order -0.004864 -0.005851 -0.003877 (g-gl).g = 0.343E-01 g.g = 0.345E-01 gl.gl = 0.289E-01 g(Force) = 0.339E-01 g(Stress)= 0.543E-03 ortho =-0.244E-03 gamma = 1.18861 trial = 0.17123 opt step = 0.50750 (harmonic = 0.50750) maximal distance =0.02351893 next E = -676.874610 (d E = -0.00867) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1094529E-01 (-0.8139073E+00) number of electron 560.0000001 magnetization augmentation part 35.1580104 magnetization free energy = -0.676859884602E+03 energy without entropy= -0.676859884602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.1629259E-01 (-0.2028257E-01) number of electron 560.0000001 magnetization augmentation part 35.1376268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.676876177194E+03 energy without entropy= -0.676876177194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.1090843E-02 (-0.4152009E-03) number of electron 560.0000001 magnetization augmentation part 35.1301481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 1.0797 1.8075 free energy = -0.676875086350E+03 energy without entropy= -0.676875086350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2854876E-03 (-0.2162808E-03) number of electron 560.0000001 magnetization augmentation part 35.1325752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.2463 0.9930 0.9930 free energy = -0.676874800863E+03 energy without entropy= -0.676874800863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2077645E-04 (-0.3512525E-04) number of electron 560.0000001 magnetization augmentation part 35.1331176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.3945 1.1013 1.1013 0.8134 free energy = -0.676874821639E+03 energy without entropy= -0.676874821639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1930428E-05 (-0.6650479E-05) number of electron 560.0000001 magnetization augmentation part 35.1331176 magnetization free energy = -0.676874819709E+03 energy without entropy= -0.676874819709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8505 2 -35.8505 3 -35.4409 4 -35.4409 5 -35.4630 6 -35.4631 7 -35.4630 8 -35.4631 9 -39.5991 10 -40.4360 11 -39.4611 12 -39.4611 13 -39.3613 14 -39.3613 15 -39.3613 16 -39.3613 17 -95.2414 18 -95.2414 19 -95.2414 20 -95.2414 21 -95.1156 22 -95.1156 23 -95.1156 24 -95.1156 25 -94.2114 26 -94.2114 27 -94.2489 28 -94.2489 29 -93.4872 30 -93.4872 31 -93.4872 32 -93.4872 33 -74.6604 34 -74.6604 35 -74.6604 36 -74.6604 37 -74.6580 38 -74.6580 39 -74.6580 40 -74.6580 41 -74.7571 42 -74.7571 43 -74.7571 44 -74.7571 45 -74.9127 46 -74.9127 47 -74.9127 48 -74.9127 49 -74.8580 50 -74.8580 51 -74.8580 52 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23.14335 3.27267 2.58107 -0.037067 -0.005739 -0.034260 16.36312 3.27267 6.87404 0.037067 -0.005739 0.034260 6.26023 4.86137 6.94977 0.037067 0.005739 0.034260 13.04046 4.86137 2.65680 -0.037067 0.005739 -0.034260 13.29432 -0.00000 7.82172 -0.021878 -0.000000 -0.000370 6.00637 -0.00000 1.78485 0.021878 -0.000000 0.000370 12.41211 -0.00000 9.15622 -0.024402 -0.000000 -0.021203 6.88857 -0.00000 0.45034 0.024402 -0.000000 0.021203 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8748197088 eV energy without entropy= -676.8748197088 energy(sigma->0) = -676.87481971 d Force = 0.4378298E-02[ 0.130E-02, 0.746E-02] d Energy = 0.3986501E-02 0.392E-03 d Force = 0.1573709E+01[ 0.161E+01, 0.154E+01] d Ewald =-0.3716459E+01 0.529E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1536179E-02 (-0.1417366E+00) number of electron 559.9999994 magnetization augmentation part 35.1398458 magnetization free energy = -0.676876357818E+03 energy without entropy= -0.676876357818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3017186E-02 (-0.3555683E-02) number of electron 559.9999994 magnetization augmentation part 35.1318745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 0.9192 free energy = -0.676879375004E+03 energy without entropy= -0.676879375004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1501579E-03 (-0.6955832E-04) number of electron 559.9999994 magnetization augmentation part 35.1299471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 1.0356 1.8336 free energy = -0.676879224846E+03 energy without entropy= -0.676879224846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2434598E-04 (-0.3754797E-04) number of electron 559.9999994 magnetization augmentation part 35.1307617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.2030 0.9708 0.9708 free energy = -0.676879200500E+03 energy without entropy= -0.676879200500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3824687E-05 (-0.6578487E-05) number of electron 559.9999994 magnetization augmentation part 35.1307617 magnetization free energy = -0.676879204325E+03 energy without entropy= -0.676879204325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8500 2 -35.8500 3 -35.4426 4 -35.4426 5 -35.4660 6 -35.4660 7 -35.4660 8 -35.4660 9 -39.5993 10 -40.4358 11 -39.4587 12 -39.4587 13 -39.3649 14 -39.3649 15 -39.3649 16 -39.3649 17 -95.2392 18 -95.2392 19 -95.2392 20 -95.2392 21 -95.1213 22 -95.1213 23 -95.1213 24 -95.1213 25 -94.2127 26 -94.2127 27 -94.2493 28 -94.2493 29 -93.4910 30 -93.4910 31 -93.4910 32 -93.4910 33 -74.6718 34 -74.6718 35 -74.6718 36 -74.6718 37 -74.6601 38 -74.6601 39 -74.6601 40 -74.6601 41 -74.7584 42 -74.7584 43 -74.7584 44 -74.7584 45 -74.9113 46 -74.9113 47 -74.9113 48 -74.9113 49 -74.8580 50 -74.8580 51 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-0.019554 -0.010031 -0.022218 16.36308 3.27338 6.87598 0.019554 -0.010031 0.022218 6.26023 4.86256 6.95106 0.019554 0.010031 0.022218 13.04098 4.86256 2.65671 -0.019554 0.010031 -0.022218 13.29270 -0.00000 7.82160 -0.012063 0.000000 -0.003310 6.00851 -0.00000 1.78617 0.012063 0.000000 0.003310 12.41108 -0.00000 9.15613 -0.022695 0.000000 0.008367 6.89014 -0.00000 0.45164 0.022695 0.000000 -0.008367 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8792043247 eV energy without entropy= -676.8792043247 energy(sigma->0) = -676.87920432 d Force = 0.4591010E-02[ 0.391E-02, 0.527E-02] d Energy = 0.4384616E-02 0.206E-03 d Force =-0.6368428E+00[-0.632E+00,-0.642E+00] d Ewald =-0.2383882E+01 0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004385 1 .order -0.004361 -0.005021 -0.003700 (g-gl).g = 0.198E-01 g.g = 0.208E-01 gl.gl = 0.345E-01 g(Force) = 0.199E-01 g(Stress)= 0.943E-03 ortho = 0.365E-03 gamma = 0.57425 trial = 0.23848 opt step = 0.90676 (harmonic = 0.90676) maximal distance =0.02180108 next E = -676.884365 (d E = -0.00955) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1676907E-01 (-0.1111424E+01) number of electron 559.9999967 magnetization augmentation part 35.1496901 magnetization free energy = -0.676862431427E+03 energy without entropy= -0.676862431427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.2343723E-01 (-0.2757394E-01) number of electron 559.9999967 magnetization augmentation part 35.1273863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.676885868652E+03 energy without entropy= -0.676885868652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1219818E-02 (-0.5371079E-03) number of electron 559.9999967 magnetization augmentation part 35.1212852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 1.0369 1.8374 free energy = -0.676884648834E+03 energy without entropy= -0.676884648834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2095039E-03 (-0.2904093E-03) number of electron 559.9999967 magnetization augmentation part 35.1232774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.2117 0.9759 0.9759 free energy = -0.676884439330E+03 energy without entropy= -0.676884439330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.4099640E-04 (-0.5113311E-04) number of electron 559.9999967 magnetization augmentation part 35.1241960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.3977 1.0743 1.0743 0.8155 free energy = -0.676884480326E+03 energy without entropy= -0.676884480326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.5237889E-06 (-0.8034205E-05) number of electron 559.9999967 magnetization augmentation part 35.1241960 magnetization free energy = -0.676884479803E+03 energy without entropy= -0.676884479803E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8471 2 -35.8471 3 -35.4452 4 -35.4452 5 -35.4727 6 -35.4727 7 -35.4727 8 -35.4727 9 -39.6002 10 -40.4335 11 -39.4501 12 -39.4501 13 -39.3772 14 -39.3772 15 -39.3772 16 -39.3772 17 -95.2340 18 -95.2340 19 -95.2340 20 -95.2340 21 -95.1381 22 -95.1381 23 -95.1381 24 -95.1381 25 -94.2150 26 -94.2150 27 -94.2504 28 -94.2504 29 -93.5014 30 -93.5014 31 -93.5014 32 -93.5014 33 -74.7008 34 -74.7008 35 -74.7008 36 -74.7008 37 -74.6663 38 -74.6663 39 -74.6663 40 -74.6663 41 -74.7619 42 -74.7619 43 -74.7619 44 -74.7619 45 -74.9090 46 -74.9090 47 -74.9090 48 -74.9090 49 -74.8626 50 -74.8626 51 -74.8626 52 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3.27537 2.58318 0.029114 -0.022106 0.011161 16.36297 3.27537 6.88141 -0.029114 -0.022106 -0.011161 6.26025 4.86589 6.95470 -0.029114 0.022106 -0.011161 13.04245 4.86589 2.65646 0.029114 0.022106 0.011161 13.28817 -0.00000 7.82126 0.016903 -0.000000 -0.012113 6.01453 -0.00000 1.78990 -0.016903 -0.000000 0.012113 12.40817 -0.00000 9.15589 -0.017698 -0.000000 0.092878 6.89454 -0.00000 0.45527 0.017698 -0.000000 -0.092878 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8844798025 eV energy without entropy= -676.8844798025 energy(sigma->0) = -676.88447980 d Force = 0.5634859E-02[ 0.317E-03, 0.110E-01] d Energy = 0.5275478E-02 0.359E-03 d Force =-0.1731592E+01[-0.169E+01,-0.177E+01] d Ewald =-0.6618917E+01 0.489E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1731373E-02 (-0.9735017E-01) number of electron 559.9999959 magnetization augmentation part 35.1302763 magnetization free energy = -0.676886211700E+03 energy without entropy= -0.676886211700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.2104529E-02 (-0.2424610E-02) number of electron 559.9999959 magnetization augmentation part 35.1262128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 0.8808 free energy = -0.676888316229E+03 energy without entropy= -0.676888316229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8520767E-04 (-0.4441618E-04) number of electron 559.9999959 magnetization augmentation part 35.1258878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 1.0456 1.7875 free energy = -0.676888231021E+03 energy without entropy= -0.676888231021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1658125E-04 (-0.2709375E-04) number of electron 559.9999959 magnetization augmentation part 35.1265663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.2282 0.9502 0.9502 free energy = -0.676888214440E+03 energy without entropy= -0.676888214440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1324886E-05 (-0.4329087E-05) number of electron 559.9999959 magnetization augmentation part 35.1265663 magnetization free energy = -0.676888215765E+03 energy without entropy= -0.676888215765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8483 2 -35.8483 3 -35.4469 4 -35.4469 5 -35.4755 6 -35.4755 7 -35.4755 8 -35.4755 9 -39.5990 10 -40.4354 11 -39.4533 12 -39.4533 13 -39.3765 14 -39.3765 15 -39.3765 16 -39.3765 17 -95.2331 18 -95.2331 19 -95.2331 20 -95.2331 21 -95.1383 22 -95.1383 23 -95.1383 24 -95.1383 25 -94.2163 26 -94.2163 27 -94.2514 28 -94.2514 29 -93.5040 30 -93.5040 31 -93.5040 32 -93.5040 33 -74.7008 34 -74.7008 35 -74.7008 36 -74.7008 37 -74.6592 38 -74.6592 39 -74.6592 40 -74.6592 41 -74.7579 42 -74.7579 43 -74.7579 44 -74.7579 45 -74.9084 46 -74.9084 47 -74.9084 48 -74.9084 49 -74.8620 50 -74.8620 51 -74.8620 52 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0.024762 -0.021161 0.011245 16.36166 3.27574 6.88315 -0.024762 -0.021161 -0.011245 6.25971 4.86683 6.95582 -0.024762 0.021161 -0.011245 13.04212 4.86683 2.65658 0.024762 0.021161 0.011245 13.28603 -0.00000 7.82126 0.015561 0.000000 -0.013111 6.01581 -0.00000 1.79114 -0.015561 0.000000 0.013111 12.40639 -0.00000 9.15647 -0.020346 0.000000 0.073402 6.89544 -0.00000 0.45592 0.020346 0.000000 -0.073402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8882157648 eV energy without entropy= -676.8882157648 energy(sigma->0) = -676.88821576 d Force = 0.3678495E-02[ 0.337E-02, 0.399E-02] d Energy = 0.3735962E-02-0.575E-04 d Force =-0.2214693E+01[-0.221E+01,-0.222E+01] d Ewald =-0.3092267E+01 0.878E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003736 1 .order -0.003713 -0.004019 -0.003407 (g-gl).g = 0.377E-01 g.g = 0.370E-01 gl.gl = 0.208E-01 g(Force) = 0.355E-01 g(Stress)= 0.145E-02 ortho =-0.182E-03 gamma = 1.80936 trial = 0.10970 opt step = 0.43880 (harmonic = 0.72019) maximal distance =0.01938574 next E = -676.897674 (d E = -0.01319) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1031844E-01 (-0.8740284E+00) number of electron 559.9999945 magnetization augmentation part 35.1442557 magnetization free energy = -0.676877896004E+03 energy without entropy= -0.676877896004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.1859209E-01 (-0.2148056E-01) number of electron 559.9999945 magnetization augmentation part 35.1319376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8785 0.8785 free energy = -0.676896488096E+03 energy without entropy= -0.676896488096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8288088E-03 (-0.3921543E-03) number of electron 559.9999945 magnetization augmentation part 35.1303221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 1.0524 1.7497 free energy = -0.676895659287E+03 energy without entropy= -0.676895659287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1884533E-03 (-0.2387222E-03) number of electron 559.9999945 magnetization augmentation part 35.1320527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 2.2105 0.9518 0.9518 free energy = -0.676895470834E+03 energy without entropy= -0.676895470834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) :-0.2027569E-04 (-0.3859970E-04) number of electron 559.9999945 magnetization augmentation part 35.1318325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.4159 1.0690 1.0690 0.8095 free energy = -0.676895491109E+03 energy without entropy= -0.676895491109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.6610280E-06 (-0.8519364E-05) number of electron 559.9999945 magnetization augmentation part 35.1318325 magnetization free energy = -0.676895490448E+03 energy without entropy= -0.676895490448E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8540 2 -35.8540 3 -35.4496 4 -35.4496 5 -35.4810 6 -35.4810 7 -35.4810 8 -35.4810 9 -39.5978 10 -40.4383 11 -39.4669 12 -39.4669 13 -39.3735 14 -39.3735 15 -39.3735 16 -39.3735 17 -95.2295 18 -95.2295 19 -95.2295 20 -95.2295 21 -95.1385 22 -95.1384 23 -95.1385 24 -95.1384 25 -94.2213 26 -94.2213 27 -94.2557 28 -94.2557 29 -93.5113 30 -93.5113 31 -93.5113 32 -93.5113 33 -74.6950 34 -74.6950 35 -74.6950 36 -74.6950 37 -74.6371 38 -74.6371 39 -74.6371 40 -74.6371 41 -74.7441 42 -74.7441 43 -74.7441 44 -74.7441 45 -74.9064 46 -74.9064 47 -74.9064 48 -74.9064 49 -74.8613 50 -74.8613 51 -74.8613 52 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23.14079 3.27685 2.58613 0.010466 -0.018388 0.010082 16.35774 3.27685 6.88836 -0.010466 -0.018388 -0.010082 6.25809 4.86967 6.95916 -0.010466 0.018388 -0.010082 13.04114 4.86967 2.65693 0.010466 0.018388 0.010082 13.27959 -0.00000 7.82125 0.010524 -0.000000 -0.015307 6.01964 -0.00000 1.79484 -0.010524 -0.000000 0.015307 12.40108 -0.00000 9.15821 -0.028451 -0.000000 0.015005 6.89816 -0.00000 0.45787 0.028451 -0.000000 -0.015005 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8954904484 eV energy without entropy= -676.8954904484 energy(sigma->0) = -676.89549045 d Force = 0.7085243E-02[ 0.407E-02, 0.101E-01] d Energy = 0.7274684E-02-0.189E-03 d Force =-0.6569929E+01[-0.651E+01,-0.663E+01] d Ewald =-0.9200723E+01 0.263E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7407754E-01 (-0.3497886E+01) number of electron 559.9999930 magnetization augmentation part 35.1685817 magnetization free energy = -0.676821413572E+03 energy without entropy= -0.676821413572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5208 total energy-change (2. order) :-0.7444279E-01 (-0.8561724E-01) number of electron 559.9999930 magnetization augmentation part 35.1446012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 0.8826 free energy = -0.676895856360E+03 energy without entropy= -0.676895856360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3332302E-02 (-0.1576102E-02) number of electron 559.9999930 magnetization augmentation part 35.1393320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 1.0564 1.7284 free energy = -0.676892524058E+03 energy without entropy= -0.676892524058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.7823953E-03 (-0.9171369E-03) number of electron 559.9999930 magnetization augmentation part 35.1417839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.2079 0.9557 0.9557 free energy = -0.676891741663E+03 energy without entropy= -0.676891741663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) :-0.9908344E-04 (-0.1498124E-03) number of electron 559.9999930 magnetization augmentation part 35.1413526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.4084 1.0730 1.0730 0.8078 free energy = -0.676891840746E+03 energy without entropy= -0.676891840746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1409295E-05 (-0.3239873E-04) number of electron 559.9999930 magnetization augmentation part 35.1408488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 2.5029 1.1334 1.1334 0.8779 0.8779 free energy = -0.676891842155E+03 energy without entropy= -0.676891842155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1656997E-04 (-0.3550270E-05) number of electron 559.9999930 magnetization augmentation part 35.1410899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 2.6089 1.6271 1.1747 0.8149 1.0047 1.0047 free energy = -0.676891825585E+03 energy without entropy= -0.676891825585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4929 total energy-change (2. order) : 0.7717346E-05 (-0.1709884E-05) number of electron 559.9999930 magnetization augmentation part 35.1410899 magnetization free energy = -0.676891817868E+03 energy without entropy= -0.676891817868E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8674 2 -35.8674 3 -35.4560 4 -35.4560 5 -35.4935 6 -35.4935 7 -35.4935 8 -35.4935 9 -39.5937 10 -40.4428 11 -39.4968 12 -39.4968 13 -39.3652 14 -39.3652 15 -39.3652 16 -39.3652 17 -95.2224 18 -95.2224 19 -95.2224 20 -95.2224 21 -95.1390 22 -95.1390 23 -95.1390 24 -95.1390 25 -94.2327 26 -94.2327 27 -94.2650 28 -94.2650 29 -93.5268 30 -93.5268 31 -93.5268 32 -93.5268 33 -74.6853 34 -74.6853 35 -74.6853 36 -74.6853 37 -74.5929 38 -74.5929 39 -74.5929 40 -74.5929 41 -74.7172 42 -74.7171 43 -74.7172 44 -74.7171 45 -74.9022 46 -74.9022 47 -74.9022 48 -74.9022 49 -74.8575 50 -74.8575 51 -74.8575 52 -74.8575 53 -74.7476 54 -74.7476 55 -74.7476 56 -74.7476 57 -74.8287 58 -74.8287 59 -74.8287 60 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0.012945 -0.007943 13.03918 4.87534 2.65762 -0.017807 0.012945 0.007943 13.26672 -0.00000 7.82123 0.000783 0.000000 -0.019812 6.02732 -0.00000 1.80225 -0.000783 0.000000 0.019812 12.39044 -0.00000 9.16169 -0.045117 0.000000 -0.099158 6.90359 -0.00000 0.46178 0.045117 0.000000 0.099158 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8918178681 eV energy without entropy= -676.8918178681 energy(sigma->0) = -676.89181787 d Force =-0.4065506E-02[-0.163E-01, 0.814E-02] d Energy =-0.3672580E-02-0.393E-03 d Force =-0.1280200E+02[-0.126E+02,-0.130E+02] d Ewald =-0.1805676E+02 0.525E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2522311E-01 (-0.1487550E+01) number of electron 559.9999940 magnetization augmentation part 35.1224724 magnetization free energy = -0.676866602480E+03 energy without entropy= -0.676866602480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.3214177E-01 (-0.3745061E-01) number of electron 559.9999940 magnetization augmentation part 35.1392781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 0.8583 free energy = -0.676898744245E+03 energy without entropy= -0.676898744245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1458218E-02 (-0.6827610E-03) number of electron 559.9999940 magnetization augmentation part 35.1384251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 1.0526 1.7441 free energy = -0.676897286027E+03 energy without entropy= -0.676897286027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.3296397E-03 (-0.4501698E-03) number of electron 559.9999940 magnetization augmentation part 35.1346960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.1964 0.9435 0.9435 free energy = -0.676896956387E+03 energy without entropy= -0.676896956387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3736302E-04 (-0.7013580E-04) number of electron 559.9999940 magnetization augmentation part 35.1349086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.4286 1.0536 1.0536 0.8199 free energy = -0.676896993750E+03 energy without entropy= -0.676896993750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.7263916E-05 (-0.1721134E-04) number of electron 559.9999940 magnetization augmentation part 35.1350998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 2.5140 0.9170 0.9170 1.1172 1.1172 free energy = -0.676897001014E+03 energy without entropy= -0.676897001014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) : 0.5408845E-05 (-0.1663754E-05) number of electron 559.9999940 magnetization augmentation part 35.1350998 magnetization free energy = -0.676896995605E+03 energy without entropy= -0.676896995605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8609 2 -35.8609 3 -35.4532 4 -35.4532 5 -35.4877 6 -35.4877 7 -35.4877 8 -35.4877 9 -39.5934 10 -40.4384 11 -39.4802 12 -39.4802 13 -39.3679 14 -39.3679 15 -39.3679 16 -39.3679 17 -95.2262 18 -95.2262 19 -95.2262 20 -95.2262 21 -95.1386 22 -95.1386 23 -95.1386 24 -95.1386 25 -94.2272 26 -94.2272 27 -94.2597 28 -94.2597 29 -93.5179 30 -93.5179 31 -93.5179 32 -93.5179 33 -74.6912 34 -74.6912 35 -74.6912 36 -74.6912 37 -74.6205 38 -74.6205 39 -74.6205 40 -74.6205 41 -74.7338 42 -74.7338 43 -74.7338 44 -74.7338 45 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0.023600 0.023714 0.011456 23.13850 3.27761 2.58767 -0.000295 -0.016417 0.009090 16.35502 3.27761 6.89198 0.000295 -0.016417 -0.009090 6.25697 4.87164 6.96148 0.000295 0.016417 -0.009090 13.04046 4.87164 2.65717 -0.000295 0.016417 0.009090 13.27513 -0.00000 7.82124 0.006853 0.000000 -0.016770 6.02231 -0.00000 1.79741 -0.006853 0.000000 0.016770 12.39739 -0.00000 9.15942 -0.034466 0.000000 -0.024858 6.90005 -0.00000 0.45923 0.034466 0.000000 0.024858 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8969956051 eV energy without entropy= -676.8969956051 energy(sigma->0) = -676.89699561 d Force = 0.5402299E-02[ 0.185E-03, 0.106E-01] d Energy = 0.5177737E-02 0.225E-03 d Force = 0.8287864E+01[ 0.839E+01, 0.819E+01] d Ewald = 0.1172727E+02-0.344E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3851328E-03 (-0.2005725E+00) number of electron 559.9999939 magnetization augmentation part 35.1430702 magnetization free energy = -0.676897386147E+03 energy without entropy= -0.676897386147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.4282257E-02 (-0.4946725E-02) number of electron 559.9999939 magnetization augmentation part 35.1390071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 0.8967 free energy = -0.676901668404E+03 energy without entropy= -0.676901668404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2235301E-03 (-0.9202487E-04) number of electron 559.9999939 magnetization augmentation part 35.1385158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0775 1.7868 free energy = -0.676901444874E+03 energy without entropy= -0.676901444874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5282919E-04 (-0.5702873E-04) number of electron 559.9999939 magnetization augmentation part 35.1392821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 2.2375 0.9755 0.9755 free energy = -0.676901392044E+03 energy without entropy= -0.676901392044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.5585003E-05 (-0.9462204E-05) number of electron 559.9999939 magnetization augmentation part 35.1392821 magnetization free energy = -0.676901397629E+03 energy without entropy= -0.676901397629E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8564 2 -35.8564 3 -35.4524 4 -35.4524 5 -35.4861 6 -35.4861 7 -35.4861 8 -35.4861 9 -39.5948 10 -40.4422 11 -39.4751 12 -39.4751 13 -39.3739 14 -39.3739 15 -39.3739 16 -39.3739 17 -95.2302 18 -95.2302 19 -95.2302 20 -95.2302 21 -95.1366 22 -95.1366 23 -95.1366 24 -95.1366 25 -94.2272 26 -94.2272 27 -94.2603 28 -94.2603 29 -93.5144 30 -93.5144 31 -93.5144 32 -93.5144 33 -74.6892 34 -74.6892 35 -74.6892 36 -74.6892 37 -74.6337 38 -74.6337 39 -74.6337 40 -74.6337 41 -74.7414 42 -74.7414 43 -74.7414 44 -74.7414 45 -74.9041 46 -74.9041 47 -74.9041 48 -74.9041 49 -74.8617 50 -74.8617 51 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3.27792 2.58869 -0.023324 -0.011102 -0.003628 16.35183 3.27792 6.89433 0.023324 -0.011102 0.003628 6.25568 4.87307 6.96305 0.023324 0.011102 0.003628 13.03890 4.87307 2.65742 -0.023324 0.011102 -0.003628 13.27113 -0.00000 7.82119 -0.021266 -0.000000 -0.006165 6.02344 -0.00000 1.79927 0.021266 -0.000000 0.006165 12.39352 -0.00000 9.16012 -0.035330 -0.000000 -0.029011 6.90105 -0.00000 0.46035 0.035330 -0.000000 0.029011 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9013976294 eV energy without entropy= -676.9013976294 energy(sigma->0) = -676.90139763 d Force = 0.4230966E-02[ 0.307E-02, 0.539E-02] d Energy = 0.4402024E-02-0.171E-03 d Force =-0.2913990E+01[-0.291E+01,-0.292E+01] d Ewald =-0.3872692E+01 0.959E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004402 1 .order -0.004401 -0.005571 -0.003231 (g-gl).g = 0.248E-01 g.g = 0.251E-01 gl.gl = 0.370E-01 g(Force) = 0.247E-01 g(Stress)= 0.440E-03 ortho = 0.125E-03 gamma = 0.67053 trial = 0.22121 opt step = 0.52668 (harmonic = 0.52668) maximal distance =0.01548806 next E = -676.903628 (d E = -0.00663) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5505958E-02 (-0.3833452E+00) number of electron 559.9999937 magnetization augmentation part 35.1500333 magnetization free energy = -0.676895886086E+03 energy without entropy= -0.676895886086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.8309899E-02 (-0.9534265E-02) number of electron 559.9999937 magnetization augmentation part 35.1445110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 0.9033 free energy = -0.676904195985E+03 energy without entropy= -0.676904195985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.4119420E-03 (-0.1757131E-03) number of electron 559.9999937 magnetization augmentation part 35.1438131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 1.0720 1.7815 free energy = -0.676903784043E+03 energy without entropy= -0.676903784043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8941232E-04 (-0.1063112E-03) number of electron 559.9999937 magnetization augmentation part 35.1448420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 2.2499 0.9756 0.9756 free energy = -0.676903694631E+03 energy without entropy= -0.676903694631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1260525E-04 (-0.1758015E-04) number of electron 559.9999937 magnetization augmentation part 35.1446706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.5378 1.0826 1.0826 0.8051 free energy = -0.676903707236E+03 energy without entropy= -0.676903707236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) : 0.1016670E-06 (-0.3241264E-05) number of electron 559.9999937 magnetization augmentation part 35.1446706 magnetization free energy = -0.676903707134E+03 energy without entropy= -0.676903707134E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8506 2 -35.8506 3 -35.4512 4 -35.4512 5 -35.4847 6 -35.4847 7 -35.4847 8 -35.4847 9 -39.5954 10 -40.4467 11 -39.4694 12 -39.4694 13 -39.3814 14 -39.3814 15 -39.3814 16 -39.3814 17 -95.2353 18 -95.2353 19 -95.2353 20 -95.2353 21 -95.1348 22 -95.1348 23 -95.1348 24 -95.1348 25 -94.2277 26 -94.2277 27 -94.2628 28 -94.2628 29 -93.5101 30 -93.5101 31 -93.5101 32 -93.5101 33 -74.6853 34 -74.6853 35 -74.6853 36 -74.6853 37 -74.6521 38 -74.6521 39 -74.6521 40 -74.6521 41 -74.7515 42 -74.7515 43 -74.7515 44 -74.7515 45 -74.9039 46 -74.9038 47 -74.9039 48 -74.9038 49 -74.8664 50 -74.8664 51 -74.8664 52 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3.27834 2.59011 -0.055794 -0.003699 -0.021797 16.34743 3.27834 6.89757 0.055794 -0.003699 0.021797 6.25389 4.87504 6.96521 0.055794 0.003699 0.021797 13.03674 4.87504 2.65776 -0.055794 0.003699 -0.021797 13.26562 -0.00000 7.82113 -0.060289 -0.000000 0.008334 6.02501 -0.00000 1.80184 0.060289 -0.000000 -0.008334 12.38819 -0.00000 9.16109 -0.037000 -0.000000 -0.035409 6.90244 -0.00000 0.46189 0.037000 -0.000000 0.035409 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9037071343 eV energy without entropy= -676.9037071343 energy(sigma->0) = -676.90370713 d Force = 0.2068381E-02[-0.103E-03, 0.424E-02] d Energy = 0.2309505E-02-0.241E-03 d Force =-0.4004404E+01[-0.399E+01,-0.402E+01] d Ewald =-0.5326945E+01 0.132E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1142967E-02 (-0.1877275E+00) number of electron 559.9999935 magnetization augmentation part 35.1491812 magnetization free energy = -0.676904850203E+03 energy without entropy= -0.676904850203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.3930321E-02 (-0.4573519E-02) number of electron 559.9999935 magnetization augmentation part 35.1431741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 0.9287 free energy = -0.676908780523E+03 energy without entropy= -0.676908780523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.2078913E-03 (-0.9050039E-04) number of electron 559.9999935 magnetization augmentation part 35.1407355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 1.0565 1.8239 free energy = -0.676908572632E+03 energy without entropy= -0.676908572632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.4151164E-04 (-0.4830758E-04) number of electron 559.9999935 magnetization augmentation part 35.1410913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 2.2629 0.9480 0.9480 free energy = -0.676908531120E+03 energy without entropy= -0.676908531120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5906244E-05 (-0.7708018E-05) number of electron 559.9999935 magnetization augmentation part 35.1410913 magnetization free energy = -0.676908537027E+03 energy without entropy= -0.676908537027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8502 2 -35.8502 3 -35.4503 4 -35.4503 5 -35.4856 6 -35.4856 7 -35.4856 8 -35.4856 9 -39.6001 10 -40.4394 11 -39.4705 12 -39.4705 13 -39.3829 14 -39.3829 15 -39.3829 16 -39.3829 17 -95.2395 18 -95.2395 19 -95.2395 20 -95.2395 21 -95.1377 22 -95.1377 23 -95.1377 24 -95.1377 25 -94.2263 26 -94.2263 27 -94.2612 28 -94.2612 29 -93.5117 30 -93.5117 31 -93.5117 32 -93.5117 33 -74.6945 34 -74.6945 35 -74.6945 36 -74.6945 37 -74.6536 38 -74.6536 39 -74.6536 40 -74.6536 41 -74.7561 42 -74.7561 43 -74.7561 44 -74.7561 45 -74.9084 46 -74.9084 47 -74.9084 48 -74.9084 49 -74.8666 50 -74.8666 51 -74.8666 52 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3.27854 2.59188 -0.033934 -0.011542 -0.007739 16.34493 3.27854 6.90171 0.033934 -0.011542 0.007739 6.25345 4.87640 6.96834 0.033934 0.011542 0.007739 13.03424 4.87640 2.65851 -0.033934 0.011542 -0.007739 13.26086 -0.00000 7.82286 -0.042297 -0.000000 0.004921 6.02683 -0.00000 1.80399 0.042297 -0.000000 -0.004921 12.38393 -0.00000 9.16313 -0.032988 -0.000000 -0.016764 6.90376 -0.00000 0.46371 0.032988 -0.000000 0.016764 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9085370267 eV energy without entropy= -676.9085370267 energy(sigma->0) = -676.90853703 d Force = 0.4453956E-02[ 0.378E-02, 0.513E-02] d Energy = 0.4829892E-02-0.376E-03 d Force = 0.1033925E+01[ 0.104E+01, 0.103E+01] d Ewald =-0.8659350E+00 0.190E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004830 1 .order -0.004773 -0.005515 -0.004030 (g-gl).g = 0.189E-01 g.g = 0.194E-01 gl.gl = 0.251E-01 g(Force) = 0.184E-01 g(Stress)= 0.992E-03 ortho = 0.152E-03 gamma = 0.75378 trial = 0.28231 opt step = 0.75508 (harmonic = 1.04812) maximal distance =0.01622924 next E = -676.912181 (d E = -0.00847) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.5596714E-02 (-0.5258858E+00) number of electron 559.9999929 magnetization augmentation part 35.1491455 magnetization free energy = -0.676902934406E+03 energy without entropy= -0.676902934406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1100854E-01 (-0.1278131E-01) number of electron 559.9999929 magnetization augmentation part 35.1392454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9318 0.9318 free energy = -0.676913942943E+03 energy without entropy= -0.676913942943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.5893526E-03 (-0.2506546E-03) number of electron 559.9999929 magnetization augmentation part 35.1349818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 1.0519 1.8401 free energy = -0.676913353591E+03 energy without entropy= -0.676913353591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1132196E-03 (-0.1361174E-03) number of electron 559.9999929 magnetization augmentation part 35.1354930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 2.2695 0.9529 0.9529 free energy = -0.676913240371E+03 energy without entropy= -0.676913240371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1725810E-04 (-0.2156891E-04) number of electron 559.9999929 magnetization augmentation part 35.1360205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.3820 1.0817 1.0817 0.8276 free energy = -0.676913257629E+03 energy without entropy= -0.676913257629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5239 total energy-change (2. order) : 0.1648805E-05 (-0.5315157E-05) number of electron 559.9999929 magnetization augmentation part 35.1360205 magnetization free energy = -0.676913255981E+03 energy without entropy= -0.676913255981E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8504 2 -35.8504 3 -35.4490 4 -35.4490 5 -35.4883 6 -35.4883 7 -35.4883 8 -35.4883 9 -39.6083 10 -40.4252 11 -39.4721 12 -39.4721 13 -39.3849 14 -39.3849 15 -39.3849 16 -39.3849 17 -95.2466 18 -95.2466 19 -95.2466 20 -95.2466 21 -95.1416 22 -95.1416 23 -95.1416 24 -95.1416 25 -94.2244 26 -94.2244 27 -94.2586 28 -94.2586 29 -93.5154 30 -93.5154 31 -93.5154 32 -93.5154 33 -74.7077 34 -74.7077 35 -74.7077 36 -74.7077 37 -74.6587 38 -74.6587 39 -74.6587 40 -74.6587 41 -74.7641 42 -74.7641 43 -74.7641 44 -74.7641 45 -74.9150 46 -74.9150 47 -74.9150 48 -74.9150 49 -74.8698 50 -74.8699 51 -74.8698 52 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-0.024696 0.015563 16.34075 3.27887 6.90866 -0.001826 -0.024696 -0.015563 6.25271 4.87868 6.97357 -0.001826 0.024696 -0.015563 13.03006 4.87868 2.65976 0.001826 0.024696 0.015563 13.25289 -0.00000 7.82575 -0.011483 0.000000 -0.001241 6.02988 -0.00000 1.80758 0.011483 0.000000 0.001241 12.37680 -0.00000 9.16655 -0.026457 0.000000 0.014605 6.90597 -0.00000 0.46678 0.026457 0.000000 -0.014605 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9132559806 eV energy without entropy= -676.9132559805 energy(sigma->0) = -676.91325598 d Force = 0.4481108E-02[ 0.264E-02, 0.632E-02] d Energy = 0.4718954E-02-0.238E-03 d Force = 0.1763823E+01[ 0.178E+01, 0.174E+01] d Ewald =-0.1414278E+01 0.318E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4428112E-01 (-0.2102583E+01) number of electron 559.9999916 magnetization augmentation part 35.1526500 magnetization free energy = -0.676868976505E+03 energy without entropy= -0.676868976505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.4395632E-01 (-0.5086767E-01) number of electron 559.9999916 magnetization augmentation part 35.1330972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 0.9257 free energy = -0.676912932828E+03 energy without entropy= -0.676912932828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.2377704E-02 (-0.1012300E-02) number of electron 559.9999916 magnetization augmentation part 35.1231310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 1.0564 1.8226 free energy = -0.676910555124E+03 energy without entropy= -0.676910555124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.4919330E-03 (-0.5340818E-03) number of electron 559.9999916 magnetization augmentation part 35.1236361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 2.2744 0.9528 0.9528 free energy = -0.676910063191E+03 energy without entropy= -0.676910063191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.7705890E-04 (-0.8638736E-04) number of electron 559.9999916 magnetization augmentation part 35.1245767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.3843 1.0858 1.0858 0.8249 free energy = -0.676910140250E+03 energy without entropy= -0.676910140250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.3561800E-05 (-0.2170428E-04) number of electron 559.9999916 magnetization augmentation part 35.1248764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 2.4487 1.1438 1.1438 0.8098 0.8098 free energy = -0.676910136688E+03 energy without entropy= -0.676910136688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4340 total energy-change (2. order) : 0.6056704E-05 (-0.1785858E-05) number of electron 559.9999916 magnetization augmentation part 35.1248764 magnetization free energy = -0.676910130631E+03 energy without entropy= -0.676910130631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8510 2 -35.8510 3 -35.4468 4 -35.4468 5 -35.4937 6 -35.4938 7 -35.4937 8 -35.4938 9 -39.6246 10 -40.3974 11 -39.4755 12 -39.4755 13 -39.3884 14 -39.3884 15 -39.3884 16 -39.3884 17 -95.2605 18 -95.2605 19 -95.2605 20 -95.2605 21 -95.1494 22 -95.1494 23 -95.1494 24 -95.1494 25 -94.2205 26 -94.2205 27 -94.2527 28 -94.2527 29 -93.5226 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external PRESSURE = -0.9854642 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.93 direct lattice vectors reciprocal lattice vectors 20.162255952 0.000000000 -0.122979713 0.049625179 -0.061253753 0.004517547 10.081127976 8.162765084 -0.061489857 0.000000000 0.122507507 0.000000000 -0.889329738 0.000000000 9.769271444 0.000624703 0.000000000 0.102418647 length of vectors 20.162631006 12.971648164 9.809667270 0.078962580 0.122507507 0.102420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 -.103E-04 0.693E+02 0.140E+03 -.465E-12 -.693E+02 0.114E+01 0.000E+00 0.642E-01 -.982E-02 -.101E-05 -.572E-02 0.141E+03 0.103E-04 -.693E+02 -.140E+03 -.146E-11 0.693E+02 -.114E+01 0.000E+00 -.642E-01 0.982E-02 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6.74274 6.50222 -0.021822 0.042415 -0.004095 3.87944 2.09564 3.15922 0.013647 -0.048601 0.008362 15.39348 2.09564 6.48708 -0.013647 -0.048601 -0.008362 25.47461 6.06712 6.42559 -0.013647 0.048601 -0.008362 13.96057 6.06712 3.09773 0.013647 0.048601 0.008362 23.10281 3.27953 2.60076 0.072863 -0.050810 0.062774 16.33237 3.27953 6.92255 -0.072863 -0.050810 -0.062774 6.25124 4.88323 6.98404 -0.072863 0.050810 -0.062774 13.02168 4.88323 2.66225 0.072863 0.050810 0.062774 13.23696 -0.00000 7.83152 0.050124 -0.000000 -0.013745 6.03597 -0.00000 1.81477 -0.050124 -0.000000 0.013745 12.36254 -0.00000 9.17339 -0.013239 -0.000000 0.077959 6.91039 -0.00000 0.47290 0.013239 -0.000000 -0.077959 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9101306313 eV energy without entropy= -676.9101306313 energy(sigma->0) = -676.91013063 d Force =-0.2338477E-02[-0.995E-02, 0.528E-02] d Energy =-0.3125349E-02 0.787E-03 d Force = 0.3650180E+01[ 0.373E+01, 0.357E+01] d Ewald =-0.2692727E+01 0.634E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1571424E-01 (-0.1011156E+01) number of electron 559.9999925 magnetization augmentation part 35.1177505 magnetization free energy = -0.676894422452E+03 energy without entropy= -0.676894422452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.2104794E-01 (-0.2469997E-01) number of electron 559.9999925 magnetization augmentation part 35.1322244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 0.9276 free energy = -0.676915470389E+03 energy without entropy= -0.676915470389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1191084E-02 (-0.4829523E-03) number of electron 559.9999925 magnetization augmentation part 35.1360358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0514 1.8351 free energy = -0.676914279305E+03 energy without entropy= -0.676914279305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2467728E-03 (-0.2748727E-03) number of electron 559.9999925 magnetization augmentation part 35.1344741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.2372 0.9472 0.9472 free energy = -0.676914032532E+03 energy without entropy= -0.676914032532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3596680E-04 (-0.4254112E-04) number of electron 559.9999925 magnetization augmentation part 35.1337217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.3475 1.0712 1.0712 0.8296 free energy = -0.676914068499E+03 energy without entropy= -0.676914068499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.3367619E-05 (-0.1058440E-04) number of electron 559.9999925 magnetization augmentation part 35.1333962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 2.4120 1.1278 1.1278 0.8328 0.8328 free energy = -0.676914071866E+03 energy without entropy= -0.676914071866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.5168040E-06 (-0.7552822E-06) number of electron 559.9999925 magnetization augmentation part 35.1333962 magnetization free energy = -0.676914071350E+03 energy without entropy= -0.676914071350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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-0.00000 0.46865 0.022506 0.000000 -0.033660 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9140713496 eV energy without entropy= -676.9140713496 energy(sigma->0) = -676.91407135 d Force = 0.3169808E-02[-0.568E-03, 0.691E-02] d Energy = 0.3940718E-02-0.771E-03 d Force =-0.2547404E+01[-0.251E+01,-0.259E+01] d Ewald = 0.1851847E+01-0.440E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6320154E-03 (-0.2758527E+00) number of electron 559.9999921 magnetization augmentation part 35.1369638 magnetization free energy = -0.676913439851E+03 energy without entropy= -0.676913439851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.5823982E-02 (-0.6734504E-02) number of electron 559.9999921 magnetization augmentation part 35.1324579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.676919263833E+03 energy without entropy= -0.676919263833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.3297977E-03 (-0.1363475E-03) number of electron 559.9999921 magnetization augmentation part 35.1315900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 1.0828 1.7288 free energy = -0.676918934035E+03 energy without entropy= -0.676918934035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.6604810E-04 (-0.7372983E-04) number of electron 559.9999921 magnetization augmentation part 35.1321850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.1846 0.9932 0.9932 free energy = -0.676918867987E+03 energy without entropy= -0.676918867987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) :-0.5749695E-05 (-0.1153862E-04) number of electron 559.9999921 magnetization augmentation part 35.1320741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 2.4190 1.0945 1.0945 0.7989 free energy = -0.676918873737E+03 energy without entropy= -0.676918873737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) :-0.1138411E-05 (-0.2171621E-05) number of electron 559.9999921 magnetization augmentation part 35.1320741 magnetization free energy = -0.676918874875E+03 energy without entropy= -0.676918874875E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8497 2 -35.8497 3 -35.4483 4 -35.4483 5 -35.4882 6 -35.4882 7 -35.4882 8 -35.4882 9 -39.6103 10 -40.4160 11 -39.4774 12 -39.4774 13 -39.3847 14 -39.3847 15 -39.3847 16 -39.3847 17 -95.2469 18 -95.2469 19 -95.2469 20 -95.2469 21 -95.1463 22 -95.1463 23 -95.1463 24 -95.1463 25 -94.2260 26 -94.2260 27 -94.2626 28 -94.2626 29 -93.5181 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external PRESSURE = -0.4506093 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.41 direct lattice vectors reciprocal lattice vectors 20.166861546 0.000000000 -0.124437447 0.049614202 -0.061272624 0.004522331 10.083430773 8.160251123 -0.062218723 0.000000000 0.122545248 0.000000000 -0.890253989 0.000000000 9.766918803 0.000632120 0.000000000 0.102444053 length of vectors 20.167245456 12.971859763 9.807408172 0.078970596 0.122545248 0.102446003 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 -.104E-04 0.691E+02 0.140E+03 -.119E-11 -.692E+02 0.115E+01 0.339E-20 0.675E-01 0.362E-02 -.553E-06 -.113E-02 0.141E+03 0.104E-04 -.691E+02 -.140E+03 -.697E-13 0.692E+02 -.115E+01 -.339E-20 -.675E-01 -.362E-02 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9.07014 6.74060 6.50430 0.001556 0.011418 -0.004442 3.87940 2.09434 3.15785 0.009963 -0.005089 0.010911 15.39721 2.09434 6.48463 -0.009963 -0.005089 -0.010911 25.48064 6.06591 6.42242 -0.009963 0.005089 -0.010911 13.96283 6.06591 3.09563 0.009963 0.005089 0.010911 23.10835 3.27854 2.60006 0.011355 -0.029555 0.024356 16.33512 3.27854 6.91799 -0.011355 -0.029555 -0.024356 6.25169 4.88171 6.98021 -0.011355 0.029555 -0.024356 13.02492 4.88171 2.66227 0.011355 0.029555 0.024356 13.24266 -0.00000 7.82982 0.011338 -0.000000 -0.007037 6.03395 -0.00000 1.81266 -0.011338 -0.000000 0.007037 12.36732 -0.00000 9.17181 -0.022871 -0.000000 0.011439 6.90929 -0.00000 0.47068 0.022871 -0.000000 -0.011439 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9188748750 eV energy without entropy= -676.9188748749 energy(sigma->0) = -676.91887487 d Force = 0.5028501E-02[ 0.342E-02, 0.664E-02] d Energy = 0.4803525E-02 0.225E-03 d Force =-0.2755899E+01[-0.274E+01,-0.277E+01] d Ewald =-0.4052941E+01 0.130E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004804 1 .order -0.004788 -0.006565 -0.003010 (g-gl).g = 0.232E-01 g.g = 0.224E-01 gl.gl = 0.194E-01 g(Force) = 0.219E-01 g(Stress)= 0.441E-03 ortho = 0.291E-03 gamma = 1.19483 trial = 0.28890 opt step = 0.53357 (harmonic = 0.53357) maximal distance =0.01510676 next E = -676.920134 (d E = -0.00606) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2584556E-02 (-0.1983010E+00) number of electron 559.9999920 magnetization augmentation part 35.1351615 magnetization free energy = -0.676916289181E+03 energy without entropy= -0.676916289181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.4237029E-02 (-0.4874920E-02) number of electron 559.9999920 magnetization augmentation part 35.1314147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 0.9432 free energy = -0.676920526209E+03 energy without entropy= -0.676920526209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.2265270E-03 (-0.9829953E-04) number of electron 559.9999920 magnetization augmentation part 35.1307338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.0819 1.7378 free energy = -0.676920299682E+03 energy without entropy= -0.676920299682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.4466122E-04 (-0.5319861E-04) number of electron 559.9999920 magnetization augmentation part 35.1312492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.1992 0.9903 0.9903 free energy = -0.676920255021E+03 energy without entropy= -0.676920255021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) :-0.4174763E-05 (-0.8476250E-05) number of electron 559.9999920 magnetization augmentation part 35.1312492 magnetization free energy = -0.676920259196E+03 energy without entropy= -0.676920259196E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10271.52220 0.06440 0.00426 -32.69776 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.9011645 -1.1913578 -1.1205605 0.0000000 0.0000000 -0.1321572 in kB 0.8987178 -1.1881232 -1.1175181 0.0000000 0.0000000 -0.1317984 external PRESSURE = -0.4689745 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.54 direct lattice vectors reciprocal lattice vectors 20.162644429 0.000000000 -0.121646237 0.049623907 -0.061265588 0.004514610 10.081322214 8.161188244 -0.060823119 0.000000000 0.122531177 0.000000000 -0.888706136 0.000000000 9.768522276 0.000617961 0.000000000 0.102425849 length of vectors 20.163011386 12.970803776 9.808864667 0.078970793 0.122531177 0.102427713 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.91095 -0.00000 0.47239 0.023198 -0.000000 0.007161 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9202591958 eV energy without entropy= -676.9202591958 energy(sigma->0) = -676.92025920 d Force = 0.1799856E-02[ 0.703E-03, 0.290E-02] d Energy = 0.1384321E-02 0.416E-03 d Force =-0.2316993E+01[-0.231E+01,-0.232E+01] d Ewald =-0.3414132E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1924621E-03 (-0.2110069E+00) number of electron 559.9999920 magnetization augmentation part 35.1352143 magnetization free energy = -0.676920447483E+03 energy without entropy= -0.676920447483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.4602199E-02 (-0.5033180E-02) number of electron 559.9999920 magnetization augmentation part 35.1366024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 0.9484 free energy = -0.676925049683E+03 energy without entropy= -0.676925049683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.2160886E-03 (-0.7826411E-04) number of electron 559.9999920 magnetization augmentation part 35.1377042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 1.0283 2.0769 free energy = -0.676924833594E+03 energy without entropy= -0.676924833594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1628030E-04 (-0.6109740E-04) number of electron 559.9999920 magnetization augmentation part 35.1384681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 2.3085 1.0367 1.0367 free energy = -0.676924817314E+03 energy without entropy= -0.676924817314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3425972E-05 (-0.1095124E-04) number of electron 559.9999920 magnetization augmentation part 35.1379919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.4714 1.1185 1.1185 0.7939 free energy = -0.676924820740E+03 energy without entropy= -0.676924820740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3379 total energy-change (2. order) :-0.2040833E-06 (-0.1189724E-05) number of electron 559.9999920 magnetization augmentation part 35.1379919 magnetization free energy = -0.676924820944E+03 energy without entropy= -0.676924820944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8479 2 -35.8479 3 -35.4454 4 -35.4454 5 -35.4862 6 -35.4862 7 -35.4862 8 -35.4862 9 -39.6148 10 -40.4052 11 -39.4770 12 -39.4770 13 -39.3842 14 -39.3842 15 -39.3842 16 -39.3842 17 -95.2403 18 -95.2403 19 -95.2403 20 -95.2403 21 -95.1443 22 -95.1443 23 -95.1443 24 -95.1443 25 -94.2304 26 -94.2304 27 -94.2680 28 -94.2680 29 -93.5180 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stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.38 direct lattice vectors reciprocal lattice vectors 20.160905136 0.000000000 -0.119301422 0.049627628 -0.061268028 0.004508703 10.080452568 8.160863255 -0.059650711 0.000000000 0.122536056 0.000000000 -0.887492403 0.000000000 9.768694963 0.000606084 0.000000000 0.102422882 length of vectors 20.161258114 12.969917936 9.808926753 0.078974687 0.122536056 0.102424676 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 -.852E-05 0.692E+02 0.140E+03 0.117E-10 -.692E+02 0.115E+01 0.000E+00 0.694E-01 -.549E-02 -.666E-06 -.155E-02 0.141E+03 0.852E-05 -.692E+02 -.140E+03 -.962E-11 0.692E+02 -.115E+01 0.000E+00 -.694E-01 0.549E-02 0.666E-06 0.155E-02 -.132E+03 0.108E-04 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0.006809 3.88116 2.09480 3.16073 0.004153 0.007955 0.011289 15.39225 2.09480 6.48867 -0.004153 0.007955 -0.011289 25.47271 6.06607 6.42902 -0.004153 -0.007955 -0.011289 13.96161 6.06607 3.10108 0.004153 -0.007955 0.011289 23.10255 3.27672 2.60526 -0.020264 -0.020541 0.009477 16.33177 3.27672 6.92483 0.020264 -0.020541 -0.009477 6.25132 4.88414 6.98448 0.020264 0.020541 -0.009477 13.02209 4.88414 2.66491 -0.020264 0.020541 0.009477 13.23540 -0.00000 7.83218 -0.024286 -0.000000 0.004682 6.03801 -0.00000 1.81721 0.024286 -0.000000 -0.004682 12.35972 -0.00000 9.17543 -0.023815 -0.000000 -0.015785 6.91369 -0.00000 0.47396 0.023815 -0.000000 0.015785 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9248209437 eV energy without entropy= -676.9248209437 energy(sigma->0) = -676.92482094 d Force = 0.4624574E-02[ 0.353E-02, 0.572E-02] d Energy = 0.4561748E-02 0.628E-04 d Force =-0.6294504E+01[-0.629E+01,-0.630E+01] d Ewald =-0.5676910E+01-0.618E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004562 1 .order -0.004524 -0.005627 -0.003422 (g-gl).g = 0.155E-01 g.g = 0.163E-01 gl.gl = 0.224E-01 g(Force) = 0.149E-01 g(Stress)= 0.131E-02 ortho = 0.586E-03 gamma = 0.69071 trial = 0.33783 opt step = 0.86216 (harmonic = 0.86216) maximal distance =0.01838791 next E = -676.927439 (d E = -0.00718) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7674999E-02 (-0.5085466E+00) number of electron 559.9999923 magnetization augmentation part 35.1442407 magnetization free energy = -0.676917145740E+03 energy without entropy= -0.676917145740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1104447E-01 (-0.1209600E-01) number of electron 559.9999923 magnetization augmentation part 35.1463679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 0.9466 free energy = -0.676928190213E+03 energy without entropy= -0.676928190213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.5520361E-03 (-0.1884285E-03) number of electron 559.9999923 magnetization augmentation part 35.1477963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 1.0276 2.0826 free energy = -0.676927638177E+03 energy without entropy= -0.676927638177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.5704124E-04 (-0.1504409E-03) number of electron 559.9999923 magnetization augmentation part 35.1488438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.3040 1.0328 1.0328 free energy = -0.676927581136E+03 energy without entropy= -0.676927581136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.7607749E-05 (-0.2741379E-04) number of electron 559.9999923 magnetization augmentation part 35.1481180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.4649 1.1142 1.1142 0.7884 free energy = -0.676927588744E+03 energy without entropy= -0.676927588744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) : 0.1473381E-07 (-0.3400237E-05) number of electron 559.9999923 magnetization augmentation part 35.1481180 magnetization free energy = -0.676927588729E+03 energy without entropy= -0.676927588729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8469 2 -35.8469 3 -35.4387 4 -35.4387 5 -35.4865 6 -35.4865 7 -35.4865 8 -35.4865 9 -39.6306 10 -40.3861 11 -39.4697 12 -39.4697 13 -39.3862 14 -39.3862 15 -39.3862 16 -39.3862 17 -95.2360 18 -95.2360 19 -95.2360 20 -95.2360 21 -95.1380 22 -95.1380 23 -95.1380 24 -95.1380 25 -94.2317 26 -94.2317 27 -94.2663 28 -94.2663 29 -93.5177 30 -93.5177 31 -93.5177 32 -93.5177 33 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15.38972 2.09502 6.49065 -0.001287 0.006167 -0.011077 25.46882 6.06534 6.43282 -0.001287 -0.006167 -0.011077 13.96198 6.06534 3.10482 0.001287 -0.006167 0.011077 23.10021 3.27461 2.60887 -0.052849 -0.011036 -0.006244 16.33060 3.27461 6.92877 0.052849 -0.011036 0.006244 6.25149 4.88574 6.98660 0.052849 0.011036 0.006244 13.02110 4.88574 2.66670 -0.052849 0.011036 -0.006244 13.23117 -0.00000 7.83281 -0.083202 0.000000 0.024640 6.04142 -0.00000 1.82049 0.083202 0.000000 -0.024640 12.35465 -0.00000 9.17690 -0.024619 0.000000 -0.028917 6.91794 -0.00000 0.47640 0.024619 0.000000 0.028917 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9275887291 eV energy without entropy= -676.9275887291 energy(sigma->0) = -676.92758873 d Force = 0.2867273E-02[ 0.255E-03, 0.548E-02] d Energy = 0.2767785E-02 0.995E-04 d Force =-0.9760018E+01[-0.975E+01,-0.977E+01] d Ewald =-0.8799743E+01-0.960E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1050963E-02 (-0.1422604E+00) number of electron 559.9999927 magnetization augmentation part 35.1515710 magnetization free energy = -0.676928639707E+03 energy without entropy= -0.676928639707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.3030364E-02 (-0.3349968E-02) number of electron 559.9999927 magnetization augmentation part 35.1491423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.676931670071E+03 energy without entropy= -0.676931670071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) : 0.1265784E-03 (-0.5198660E-04) number of electron 559.9999927 magnetization augmentation part 35.1479536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 1.0666 1.7534 free energy = -0.676931543492E+03 energy without entropy= -0.676931543492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1423861E-04 (-0.3985874E-04) number of electron 559.9999927 magnetization augmentation part 35.1479364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.1618 0.9944 0.9944 free energy = -0.676931529254E+03 energy without entropy= -0.676931529254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.4969494E-05 (-0.6880060E-05) number of electron 559.9999927 magnetization augmentation part 35.1479364 magnetization free energy = -0.676931534223E+03 energy without entropy= -0.676931534223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8482 2 -35.8482 3 -35.4380 4 -35.4380 5 -35.4865 6 -35.4865 7 -35.4865 8 -35.4865 9 -39.6353 10 -40.3883 11 -39.4716 12 -39.4716 13 -39.3828 14 -39.3828 15 -39.3828 16 -39.3828 17 -95.2390 18 -95.2390 19 -95.2390 20 -95.2390 21 -95.1356 22 -95.1356 23 -95.1356 24 -95.1356 25 -94.2319 26 -94.2319 27 -94.2644 28 -94.2644 29 -93.5189 30 -93.5189 31 -93.5189 32 -93.5189 33 -74.7018 34 -74.7018 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2.09522 6.49180 -0.002373 -0.007783 -0.011121 25.46906 6.06500 6.43487 -0.002373 0.007783 -0.011121 13.96344 6.06500 3.10694 0.002373 0.007783 0.011121 23.10062 3.27347 2.61070 -0.037037 -0.013574 0.005655 16.33188 3.27347 6.93111 0.037037 -0.013574 -0.005655 6.25257 4.88675 6.98804 0.037037 0.013574 -0.005655 13.02130 4.88675 2.66763 -0.037037 0.013574 0.005655 13.22942 -0.00000 7.83363 -0.070854 0.000000 0.021086 6.04446 -0.00000 1.82205 0.070854 0.000000 -0.021086 12.35288 -0.00000 9.17776 -0.022226 0.000000 -0.032253 6.92100 -0.00000 0.47791 0.022226 0.000000 0.032253 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9315342231 eV energy without entropy= -676.9315342231 energy(sigma->0) = -676.93153422 d Force = 0.3871771E-02[ 0.339E-02, 0.436E-02] d Energy = 0.3945494E-02-0.737E-04 d Force =-0.1218094E+01[-0.121E+01,-0.122E+01] d Ewald =-0.1596386E+01 0.378E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003945 1 .order -0.003922 -0.004415 -0.003429 (g-gl).g = 0.251E-01 g.g = 0.248E-01 gl.gl = 0.163E-01 g(Force) = 0.239E-01 g(Stress)= 0.893E-03 ortho = 0.118E-03 gamma = 1.54688 trial = 0.17700 opt step = 0.70799 (harmonic = 0.79241) maximal distance =0.02395716 next E = -676.937471 (d E = -0.00988) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2013335E-01 (-0.1277924E+01) number of electron 559.9999945 magnetization augmentation part 35.1601112 magnetization free energy = -0.676911395907E+03 energy without entropy= -0.676911395907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.2715013E-01 (-0.2997475E-01) number of electron 559.9999945 magnetization augmentation part 35.1533365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8780 0.8780 free energy = -0.676938546042E+03 energy without entropy= -0.676938546042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.1186413E-02 (-0.4656384E-03) number of electron 559.9999945 magnetization augmentation part 35.1489554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 1.0688 1.7394 free energy = -0.676937359629E+03 energy without entropy= -0.676937359629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1503835E-03 (-0.3602804E-03) number of electron 559.9999945 magnetization augmentation part 35.1485228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.1605 0.9943 0.9943 free energy = -0.676937209246E+03 energy without entropy= -0.676937209246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5828 total energy-change (2. order) :-0.5022704E-04 (-0.6221134E-04) number of electron 559.9999945 magnetization augmentation part 35.1490787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 2.4357 1.0809 1.0809 0.7895 free energy = -0.676937259473E+03 energy without entropy= -0.676937259473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.9182484E-05 (-0.9410675E-05) number of electron 559.9999945 magnetization augmentation part 35.1490787 magnetization free energy = -0.676937268655E+03 energy without entropy= -0.676937268655E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8535 2 -35.8535 3 -35.4385 4 -35.4385 5 -35.4873 6 -35.4873 7 -35.4873 8 -35.4873 9 -39.6463 10 -40.3986 11 -39.4790 12 -39.4790 13 -39.3709 14 -39.3709 15 -39.3709 16 -39.3709 17 -95.2456 18 -95.2456 19 -95.2456 20 -95.2456 21 -95.1297 22 -95.1297 23 -95.1297 24 -95.1297 25 -94.2343 26 -94.2343 27 -94.2612 28 -94.2612 29 -93.5228 30 -93.5228 31 -93.5228 32 -93.5228 33 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2.09582 6.49526 -0.005787 -0.049124 -0.011321 25.46978 6.06398 6.44103 -0.005787 0.049124 -0.011321 13.96780 6.06398 3.11331 0.005787 0.049124 0.011321 23.10184 3.27003 2.61621 0.009635 -0.020883 0.041477 16.33574 3.27003 6.93813 -0.009635 -0.020883 -0.041477 6.25580 4.88977 6.99236 -0.009635 0.020883 -0.041477 13.02190 4.88977 2.67044 0.009635 0.020883 0.041477 13.22416 -0.00000 7.83609 -0.035389 0.000000 0.011213 6.05355 -0.00000 1.82671 0.035389 0.000000 -0.011213 12.34754 -0.00000 9.18035 -0.015483 0.000000 -0.043452 6.93017 -0.00000 0.48245 0.015483 0.000000 0.043452 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9372686553 eV energy without entropy= -676.9372686553 energy(sigma->0) = -676.93726866 d Force = 0.5521936E-02[ 0.886E-03, 0.102E-01] d Energy = 0.5734432E-02-0.212E-03 d Force =-0.3593184E+01[-0.355E+01,-0.364E+01] d Ewald =-0.4724587E+01 0.113E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1268351E-02 (-0.9839694E-01) number of electron 559.9999952 magnetization augmentation part 35.1522691 magnetization free energy = -0.676938527824E+03 energy without entropy= -0.676938527824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.2129816E-02 (-0.2497644E-02) number of electron 559.9999952 magnetization augmentation part 35.1445125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.676940657640E+03 energy without entropy= -0.676940657640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1301385E-03 (-0.5246026E-04) number of electron 559.9999952 magnetization augmentation part 35.1407297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 1.0493 2.0407 free energy = -0.676940527501E+03 energy without entropy= -0.676940527501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5069407E-05 (-0.2984987E-04) number of electron 559.9999952 magnetization augmentation part 35.1412818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.4008 1.0325 1.0325 free energy = -0.676940522432E+03 energy without entropy= -0.676940522432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2735251E-06 (-0.5149990E-05) number of electron 559.9999952 magnetization augmentation part 35.1412818 magnetization free energy = -0.676940522158E+03 energy without entropy= -0.676940522158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8521 2 -35.8521 3 -35.4369 4 -35.4369 5 -35.4876 6 -35.4876 7 -35.4876 8 -35.4876 9 -39.6406 10 -40.3965 11 -39.4796 12 -39.4796 13 -39.3748 14 -39.3748 15 -39.3748 16 -39.3748 17 -95.2527 18 -95.2527 19 -95.2527 20 -95.2527 21 -95.1305 22 -95.1305 23 -95.1305 24 -95.1305 25 -94.2350 26 -94.2350 27 -94.2660 28 -94.2660 29 -93.5207 30 -93.5207 31 -93.5207 32 -93.5207 33 -74.6860 34 -74.6860 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15.39046 2.09560 6.49605 0.000390 -0.007982 -0.014427 25.47105 6.06520 6.44249 0.000390 0.007982 -0.014427 13.96971 6.06520 3.11517 -0.000390 0.007982 0.014427 23.10338 3.26925 2.61815 -0.002883 -0.015138 0.034262 16.33738 3.26925 6.93950 0.002883 -0.015138 -0.034262 6.25680 4.89155 6.99306 0.002883 0.015138 -0.034262 13.02279 4.89155 2.67172 -0.002883 0.015138 0.034262 13.22278 -0.00000 7.83696 -0.001511 0.000000 0.000162 6.05680 -0.00000 1.82782 0.001511 0.000000 -0.000162 12.34637 -0.00000 9.18055 -0.011017 0.000000 -0.012607 6.93322 -0.00000 0.48424 0.011017 0.000000 0.012607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9405221581 eV energy without entropy= -676.9405221581 energy(sigma->0) = -676.94052216 d Force = 0.3096939E-02[ 0.194E-02, 0.426E-02] d Energy = 0.3253503E-02-0.157E-03 d Force = 0.3816105E+01[ 0.381E+01, 0.382E+01] d Ewald = 0.2048103E+01 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003254 1 .order -0.003203 -0.004452 -0.001954 (g-gl).g = 0.128E-01 g.g = 0.149E-01 gl.gl = 0.248E-01 g(Force) = 0.142E-01 g(Stress)= 0.729E-03 ortho = 0.158E-02 gamma = 0.51519 trial = 0.28320 opt step = 0.46776 (harmonic = 0.50465) maximal distance =0.00825947 next E = -676.941173 (d E = -0.00390) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1065800E-03 (-0.4169204E-01) number of electron 559.9999957 magnetization augmentation part 35.1440268 magnetization free energy = -0.676940415852E+03 energy without entropy= -0.676940415852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.8976880E-03 (-0.1053110E-02) number of electron 559.9999957 magnetization augmentation part 35.1390949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 1.0264 free energy = -0.676941313540E+03 energy without entropy= -0.676941313540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.5723613E-04 (-0.2159131E-04) number of electron 559.9999957 magnetization augmentation part 35.1367342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 1.0453 2.0531 free energy = -0.676941256304E+03 energy without entropy= -0.676941256304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.4141177E-05 (-0.1265484E-04) number of electron 559.9999957 magnetization augmentation part 35.1370997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 2.4081 1.0325 1.0325 free energy = -0.676941252162E+03 energy without entropy= -0.676941252162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) : 0.9057403E-06 (-0.2108299E-05) number of electron 559.9999957 magnetization augmentation part 35.1370997 magnetization free energy = -0.676941251257E+03 energy without entropy= -0.676941251257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.06443 0.00426 -38.56796 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.3817439 -0.0601521 -0.2261426 0.0000000 0.0000000 -0.3851646 in kB -0.3805297 -0.0599608 -0.2254233 0.0000000 0.0000000 -0.3839395 external PRESSURE = -0.2219713 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1607.29 direct lattice vectors reciprocal lattice vectors 20.162016197 0.000000000 -0.106274283 0.049621800 -0.061263595 0.004474570 10.081008098 8.161453840 -0.053137141 0.000000000 0.122527189 0.000000000 -0.881206959 0.000000000 9.772352594 0.000539637 0.000000000 0.102378166 length of vectors 20.162296282 12.970692989 9.812002901 0.078965643 0.122527189 0.102379588 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.007712 6.93521 -0.00000 0.48540 0.008034 -0.000000 -0.007712 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9412512566 eV energy without entropy= -676.9412512566 energy(sigma->0) = -676.94125126 d Force = 0.7462666E-03[ 0.231E-03, 0.126E-02] d Energy = 0.7290985E-03 0.172E-04 d Force = 0.2481622E+01[ 0.248E+01, 0.248E+01] d Ewald = 0.1329390E+01 0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1694295E-02 (-0.6648704E-01) number of electron 559.9999962 magnetization augmentation part 35.1412807 magnetization free energy = -0.676942946457E+03 energy without entropy= -0.676942946457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.1345597E-02 (-0.1546018E-02) number of electron 559.9999962 magnetization augmentation part 35.1375428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 0.9341 free energy = -0.676944292054E+03 energy without entropy= -0.676944292054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.7186587E-04 (-0.2756969E-04) number of electron 559.9999962 magnetization augmentation part 35.1359806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 1.0095 1.9629 free energy = -0.676944220188E+03 energy without entropy= -0.676944220188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2160727E-05 (-0.2104108E-04) number of electron 559.9999962 magnetization augmentation part 35.1361603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.2500 0.9640 0.9640 free energy = -0.676944218027E+03 energy without entropy= -0.676944218027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) :-0.4353133E-06 (-0.3191833E-05) number of electron 559.9999962 magnetization augmentation part 35.1361603 magnetization free energy = -0.676944218463E+03 energy without entropy= -0.676944218463E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.48633 0.008192 0.000000 -0.011838 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9442184628 eV energy without entropy= -676.9442184628 energy(sigma->0) = -676.94421846 d Force = 0.2976810E-02[ 0.266E-02, 0.330E-02] d Energy = 0.2967206E-02 0.960E-05 d Force = 0.1066093E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.1413894E+00 0.925E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002967 1 .order -0.002948 -0.003279 -0.002618 (g-gl).g = 0.101E-01 g.g = 0.963E-02 gl.gl = 0.149E-01 g(Force) = 0.945E-02 g(Stress)= 0.185E-03 ortho = 0.902E-03 gamma = 0.67716 trial = 0.32011 opt step = 1.28044 (harmonic = 1.58714) maximal distance =0.01528965 next E = -676.949380 (d E = -0.00813) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.6422188E-02 (-0.5979817E+00) number of electron 559.9999977 magnetization augmentation part 35.1476381 magnetization free energy = -0.676937795839E+03 energy without entropy= -0.676937795839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.1208222E-01 (-0.1386527E-01) number of electron 559.9999977 magnetization augmentation part 35.1363512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9316 0.9316 free energy = -0.676949878061E+03 energy without entropy= -0.676949878061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.6627624E-03 (-0.2500947E-03) number of electron 559.9999977 magnetization augmentation part 35.1310847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 1.0080 1.9661 free energy = -0.676949215299E+03 energy without entropy= -0.676949215299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.2342826E-04 (-0.1909298E-03) number of electron 559.9999977 magnetization augmentation part 35.1313930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 2.2554 0.9649 0.9649 free energy = -0.676949191870E+03 energy without entropy= -0.676949191870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.9607837E-05 (-0.2931836E-04) number of electron 559.9999977 magnetization augmentation part 35.1323397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.3991 1.0938 1.0938 0.8130 free energy = -0.676949201478E+03 energy without entropy= -0.676949201478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5115 total energy-change (2. order) :-0.3145760E-06 (-0.7044083E-05) number of electron 559.9999977 magnetization augmentation part 35.1323397 magnetization free energy = -0.676949201793E+03 energy without entropy= -0.676949201793E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10274.33342 0.06462 0.00427 -39.34538 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.0960672 -0.9489997 -1.0850944 0.0000000 0.0000000 0.0097364 in kB -0.0957151 -0.9455216 -1.0811175 0.0000000 0.0000000 0.0097007 external PRESSURE = -0.7074514 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1608.07 direct lattice vectors reciprocal lattice vectors 20.162338562 0.000000000 -0.105919753 0.049620920 -0.061242215 0.004473125 10.081169281 8.164302970 -0.052959876 0.000000000 0.122484431 0.000000000 -0.881043076 0.000000000 9.773517296 0.000537763 0.000000000 0.102365787 length of vectors 20.162616777 12.972610447 9.813148182 0.078948423 0.122484431 0.102367200 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.023369 6.94370 -0.00000 0.48909 0.008885 -0.000000 -0.023369 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9492017928 eV energy without entropy= -676.9492017928 energy(sigma->0) = -676.94920179 d Force = 0.5135329E-02[ 0.230E-02, 0.797E-02] d Energy = 0.4983330E-02 0.152E-03 d Force = 0.3204678E+01[ 0.321E+01, 0.320E+01] d Ewald = 0.4303842E+00 0.277E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1797176E-02 (-0.6993281E-01) number of electron 559.9999983 magnetization augmentation part 35.1342532 magnetization free energy = -0.676950998654E+03 energy without entropy= -0.676950998654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1483338E-02 (-0.1688838E-02) number of electron 559.9999983 magnetization augmentation part 35.1344851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.676952481993E+03 energy without entropy= -0.676952481993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.9034536E-04 (-0.3084830E-04) number of electron 559.9999983 magnetization augmentation part 35.1354507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 1.0753 1.8341 free energy = -0.676952391647E+03 energy without entropy= -0.676952391647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1129200E-04 (-0.2259666E-04) number of electron 559.9999983 magnetization augmentation part 35.1358094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.2992 1.0116 1.0116 free energy = -0.676952380355E+03 energy without entropy= -0.676952380355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.5295224E-06 (-0.4325465E-05) number of electron 559.9999983 magnetization augmentation part 35.1358094 magnetization free energy = -0.676952380885E+03 energy without entropy= -0.676952380885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10274.85126 0.06457 0.00422 -39.54600 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0308040 -0.6132707 -0.6723391 0.0000000 0.0000000 0.0495082 in kB 0.0306924 -0.6110476 -0.6699019 0.0000000 0.0000000 0.0493287 external PRESSURE = -0.4167524 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1608.01 direct lattice vectors reciprocal lattice vectors 20.162274027 0.000000000 -0.105814127 0.049621055 -0.061241405 0.004473103 10.081137014 8.164410968 -0.052907064 0.000000000 0.122482810 0.000000000 -0.880991652 0.000000000 9.773023025 0.000537255 0.000000000 0.102370916 length of vectors 20.162551688 12.972653125 9.812651290 0.078947878 0.122482810 0.102372326 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.94573 -0.00000 0.48971 0.010489 -0.000000 -0.002936 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9523808847 eV energy without entropy= -676.9523808847 energy(sigma->0) = -676.95238088 d Force = 0.3147544E-02[ 0.252E-02, 0.377E-02] d Energy = 0.3179092E-02-0.315E-04 d Force =-0.2324984E+01[-0.233E+01,-0.232E+01] d Ewald =-0.2034325E+01-0.291E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003179 1 .order -0.003182 -0.003815 -0.002548 (g-gl).g = 0.148E-01 g.g = 0.165E-01 gl.gl = 0.963E-02 g(Force) = 0.157E-01 g(Stress)= 0.775E-03 ortho = 0.203E-02 gamma = 1.54077 trial = 0.19482 opt step = 0.58671 (harmonic = 0.58671) maximal distance =0.01126076 next E = -676.954947 (d E = -0.00574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3003950E-02 (-0.2825345E+00) number of electron 559.9999994 magnetization augmentation part 35.1391898 magnetization free energy = -0.676949376405E+03 energy without entropy= -0.676949376405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.5925184E-02 (-0.6787950E-02) number of electron 559.9999994 magnetization augmentation part 35.1393712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.676955301589E+03 energy without entropy= -0.676955301589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3934519E-03 (-0.1242862E-03) number of electron 559.9999994 magnetization augmentation part 35.1410801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 1.0749 1.8268 free energy = -0.676954908137E+03 energy without entropy= -0.676954908137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.5918145E-04 (-0.9317660E-04) number of electron 559.9999994 magnetization augmentation part 35.1417426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 2.2974 1.0107 1.0107 free energy = -0.676954848956E+03 energy without entropy= -0.676954848956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) :-0.1590721E-05 (-0.1808708E-04) number of electron 559.9999994 magnetization augmentation part 35.1412914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.4486 1.1237 1.1237 0.7466 free energy = -0.676954850547E+03 energy without entropy= -0.676954850547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) : 0.2317196E-05 (-0.3143890E-05) number of electron 559.9999994 magnetization augmentation part 35.1412914 magnetization free energy = -0.676954848229E+03 energy without entropy= -0.676954848229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10275.84310 0.06453 0.00425 -39.94753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.2409150 -0.0576164 0.0602600 0.0000000 0.0000000 0.1229456 in kB 0.2400610 -0.0574122 0.0600464 0.0000000 0.0000000 0.1225098 external PRESSURE = 0.0808984 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1607.88 direct lattice vectors reciprocal lattice vectors 20.162144211 0.000000000 -0.105601657 0.049621328 -0.061239776 0.004473057 10.081072106 8.164628211 -0.052800829 0.000000000 0.122479551 0.000000000 -0.880888210 0.000000000 9.772028775 0.000536234 0.000000000 0.102381234 length of vectors 20.162420760 12.972738976 9.811651768 0.078946783 0.122479551 0.102382638 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.94981 -0.00000 0.49094 0.013707 -0.000000 0.038781 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9548482294 eV energy without entropy= -676.9548482294 energy(sigma->0) = -676.95484823 d Force = 0.2466046E-02[-0.141E-03, 0.507E-02] d Energy = 0.2467345E-02-0.130E-05 d Force =-0.4687573E+01[-0.469E+01,-0.468E+01] d Ewald =-0.4103449E+01-0.584E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4375021E-03 (-0.8893597E-01) number of electron 559.9999998 magnetization augmentation part 35.1422853 magnetization free energy = -0.676955288049E+03 energy without entropy= -0.676955288049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.1877851E-02 (-0.2049560E-02) number of electron 559.9999998 magnetization augmentation part 35.1421681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 0.9011 free energy = -0.676957165900E+03 energy without entropy= -0.676957165900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.9108953E-04 (-0.2871365E-04) number of electron 559.9999998 magnetization augmentation part 35.1426770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 1.0332 2.0053 free energy = -0.676957074810E+03 energy without entropy= -0.676957074810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.5895621E-05 (-0.2909432E-04) number of electron 559.9999998 magnetization augmentation part 35.1431021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 2.2617 1.0066 1.0066 free energy = -0.676957068914E+03 energy without entropy= -0.676957068914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1488741E-05 (-0.5204392E-05) number of electron 559.9999998 magnetization augmentation part 35.1431021 magnetization free energy = -0.676957070403E+03 energy without entropy= -0.676957070403E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10276.25456 0.06451 0.00424 -40.11738 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.5472545 -0.1285246 0.2317789 0.0000000 0.0000000 0.1219806 in kB 0.5453301 -0.1280726 0.2309639 0.0000000 0.0000000 0.1215517 external PRESSURE = 0.2160738 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1607.83 direct lattice vectors reciprocal lattice vectors 20.162398789 0.000000000 -0.105316315 0.049620635 -0.061239105 0.004472602 10.081199394 8.164717610 -0.052658158 0.000000000 0.122478210 0.000000000 -0.880763770 0.000000000 9.771506854 0.000534806 0.000000000 0.102386567 length of vectors 20.162673841 12.972893577 9.811120783 0.078945802 0.122478210 0.102387963 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.00000 0.49202 0.012351 -0.000000 0.037130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9570704032 eV energy without entropy= -676.9570704032 energy(sigma->0) = -676.95707040 d Force = 0.2222133E-02[ 0.188E-02, 0.256E-02] d Energy = 0.2222174E-02-0.411E-07 d Force =-0.1316010E+01[-0.132E+01,-0.131E+01] d Ewald =-0.1059854E+01-0.256E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002222 1 .order -0.002222 -0.002568 -0.001876 (g-gl).g = 0.198E-01 g.g = 0.146E-01 gl.gl = 0.165E-01 g(Force) = 0.145E-01 g(Stress)= 0.353E-04 ortho =-0.378E-03 gamma = 1.20156 trial = 0.18188 opt step = 0.67554 (harmonic = 0.67554) maximal distance =0.01576623 next E = -676.959617 (d E = -0.00477) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1049819E-01 (-0.6540648E+00) number of electron 560.0000007 magnetization augmentation part 35.1464542 magnetization free energy = -0.676946570724E+03 energy without entropy= -0.676946570724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.1374270E-01 (-0.1503555E-01) number of electron 560.0000007 magnetization augmentation part 35.1462962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.676960313425E+03 energy without entropy= -0.676960313425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) : 0.6768864E-03 (-0.2121264E-03) number of electron 560.0000007 magnetization augmentation part 35.1471814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 1.0328 2.0036 free energy = -0.676959636538E+03 energy without entropy= -0.676959636538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.3275544E-04 (-0.2170414E-03) number of electron 560.0000007 magnetization augmentation part 35.1481522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 2.2606 1.0094 1.0094 free energy = -0.676959603783E+03 energy without entropy= -0.676959603783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1141816E-04 (-0.3723106E-04) number of electron 560.0000007 magnetization augmentation part 35.1475694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.4599 1.1123 1.1123 0.8082 free energy = -0.676959615201E+03 energy without entropy= -0.676959615201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) :-0.1724606E-05 (-0.6408973E-05) number of electron 560.0000007 magnetization augmentation part 35.1475694 magnetization free energy = -0.676959616926E+03 energy without entropy= -0.676959616926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10277.33540 0.06453 0.00430 -40.57092 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.3681086 -0.3399967 0.6749473 0.0000000 0.0000000 0.1001358 in kB 1.3634034 -0.3388274 0.6726260 0.0000000 0.0000000 0.0997914 external PRESSURE = 0.5657340 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1607.71 direct lattice vectors reciprocal lattice vectors 20.163089778 0.000000000 -0.104541822 0.049618757 -0.061237285 0.004471365 10.081544889 8.164960264 -0.052270911 0.000000000 0.122474570 0.000000000 -0.880426005 0.000000000 9.770090223 0.000530930 0.000000000 0.102401045 length of vectors 20.163360791 12.973313213 9.809679552 0.078943139 0.122474570 0.102402421 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.00000 0.49497 0.008708 0.000000 0.033755 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9596169257 eV energy without entropy= -676.9596169257 energy(sigma->0) = -676.95961693 d Force = 0.2507298E-02[-0.864E-04, 0.510E-02] d Energy = 0.2546522E-02-0.392E-04 d Force =-0.3587921E+01[-0.360E+01,-0.358E+01] d Ewald =-0.2893563E+01-0.694E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5241976E-03 (-0.1891979E+00) number of electron 560.0000007 magnetization augmentation part 35.1483856 magnetization free energy = -0.676960139399E+03 energy without entropy= -0.676960139399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3971814E-02 (-0.4349886E-02) number of electron 560.0000007 magnetization augmentation part 35.1456162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 0.8904 free energy = -0.676964111213E+03 energy without entropy= -0.676964111213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2133626E-03 (-0.6403204E-04) number of electron 560.0000007 magnetization augmentation part 35.1430522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 1.0326 2.0749 free energy = -0.676963897850E+03 energy without entropy= -0.676963897850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.1428615E-04 (-0.6441635E-04) number of electron 560.0000007 magnetization augmentation part 35.1425008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 2.3121 1.0131 1.0131 free energy = -0.676963883564E+03 energy without entropy= -0.676963883564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.3307228E-05 (-0.1118379E-04) number of electron 560.0000007 magnetization augmentation part 35.1430229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.5603 1.0900 1.0900 0.8020 free energy = -0.676963886871E+03 energy without entropy= -0.676963886871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4123 total energy-change (2. order) : 0.2319648E-06 (-0.1662540E-05) number of electron 560.0000007 magnetization augmentation part 35.1430229 magnetization free energy = -0.676963886639E+03 energy without entropy= -0.676963886639E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8578 2 -35.8578 3 -35.4503 4 -35.4503 5 -35.4800 6 -35.4800 7 -35.4800 8 -35.4800 9 -39.6614 10 -40.4503 11 -39.4832 12 -39.4832 13 -39.3644 14 -39.3644 15 -39.3644 16 -39.3644 17 -95.2255 18 -95.2255 19 -95.2255 20 -95.2255 21 -95.1453 22 -95.1453 23 -95.1453 24 -95.1453 25 -94.2454 26 -94.2454 27 -94.3068 28 -94.3068 29 -93.5083 30 -93.5083 31 -93.5083 32 -93.5083 33 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6.48583 0.017122 0.019572 -0.013277 25.47174 6.07413 6.43384 0.017122 -0.019572 -0.013277 13.97984 6.07413 3.12817 -0.017122 -0.019572 0.013277 23.10257 3.25579 2.63179 0.010762 -0.006895 0.038795 16.34900 3.25579 6.93022 -0.010762 -0.006895 -0.038795 6.26604 4.90905 6.98221 -0.010762 0.006895 -0.038795 13.01961 4.90905 2.68377 0.010762 0.006895 0.038795 13.20406 -0.00000 7.82956 0.008527 0.000000 -0.008867 6.08159 -0.00000 1.83642 -0.008527 0.000000 0.008867 12.32204 -0.00000 9.16900 -0.002849 0.000000 -0.004661 6.96361 -0.00000 0.49697 0.002849 0.000000 0.004661 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9638866393 eV energy without entropy= -676.9638866393 energy(sigma->0) = -676.96388664 d Force = 0.4062898E-02[ 0.314E-02, 0.499E-02] d Energy = 0.4269714E-02-0.207E-03 d Force = 0.4628563E+01[ 0.462E+01, 0.463E+01] d Ewald = 0.4196468E+01 0.432E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004270 1 .order -0.004222 -0.005185 -0.003259 (g-gl).g = 0.153E-01 g.g = 0.217E-01 gl.gl = 0.146E-01 g(Force) = 0.208E-01 g(Stress)= 0.914E-03 ortho =-0.278E-03 gamma = 1.04806 trial = 0.24222 opt step = 0.54924 (harmonic = 0.65208) maximal distance =0.01352487 next E = -676.966049 (d E = -0.00643) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3316207E-02 (-0.3037319E+00) number of electron 560.0000006 magnetization augmentation part 35.1446432 magnetization free energy = -0.676960570665E+03 energy without entropy= -0.676960570665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.6353897E-02 (-0.6961465E-02) number of electron 560.0000006 magnetization augmentation part 35.1412794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 0.8894 free energy = -0.676966924562E+03 energy without entropy= -0.676966924562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3545660E-03 (-0.1026590E-03) number of electron 560.0000006 magnetization augmentation part 35.1380068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 1.0319 2.0691 free energy = -0.676966569996E+03 energy without entropy= -0.676966569996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.3071086E-04 (-0.1043664E-03) number of electron 560.0000006 magnetization augmentation part 35.1372848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.3058 1.0124 1.0124 free energy = -0.676966539285E+03 energy without entropy= -0.676966539285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.5010916E-05 (-0.1816556E-04) number of electron 560.0000006 magnetization augmentation part 35.1379806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.5522 1.0858 1.0858 0.8027 free energy = -0.676966544296E+03 energy without entropy= -0.676966544296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) : 0.1010121E-06 (-0.2826286E-05) number of electron 560.0000006 magnetization augmentation part 35.1379806 magnetization free energy = -0.676966544195E+03 energy without entropy= -0.676966544195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8633 2 -35.8633 3 -35.4524 4 -35.4524 5 -35.4807 6 -35.4807 7 -35.4807 8 -35.4807 9 -39.6689 10 -40.4524 11 -39.4811 12 -39.4811 13 -39.3611 14 -39.3611 15 -39.3611 16 -39.3611 17 -95.2289 18 -95.2289 19 -95.2289 20 -95.2289 21 -95.1475 22 -95.1475 23 -95.1475 24 -95.1475 25 -94.2471 26 -94.2471 27 -94.3100 28 -94.3100 29 -93.5075 30 -93.5075 31 -93.5075 32 -93.5075 33 -74.7116 34 -74.7116 35 -74.7116 36 -74.7116 37 -74.6378 38 -74.6378 39 -74.6378 40 -74.6378 41 -74.7411 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6.07522 3.13063 -0.019874 -0.010124 0.009754 23.10618 3.25320 2.63534 -0.027688 0.001044 0.013712 16.35278 3.25320 6.92795 0.027688 0.001044 -0.013712 6.26802 4.91147 6.97957 0.027688 -0.001044 -0.013712 13.02142 4.91147 2.68696 -0.027688 -0.001044 0.013712 13.20346 -0.00000 7.82855 0.018601 -0.000000 -0.009394 6.08598 -0.00000 1.83797 -0.018601 -0.000000 0.009394 12.32017 -0.00000 9.16701 0.004638 -0.000000 0.032172 6.96927 -0.00000 0.49951 -0.004638 -0.000000 -0.032172 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9665441951 eV energy without entropy= -676.9665441951 energy(sigma->0) = -676.96654420 d Force = 0.2487304E-02[ 0.100E-02, 0.397E-02] d Energy = 0.2657556E-02-0.170E-03 d Force = 0.5849160E+01[ 0.584E+01, 0.586E+01] d Ewald = 0.5301460E+01 0.548E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.4994338E-03 (-0.3473786E-01) number of electron 560.0000006 magnetization augmentation part 35.1385136 magnetization free energy = -0.676966044862E+03 energy without entropy= -0.676966044862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.7351393E-03 (-0.8049194E-03) number of electron 560.0000006 magnetization augmentation part 35.1374013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 free energy = -0.676966780002E+03 energy without entropy= -0.676966780002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.3846530E-04 (-0.1186904E-04) number of electron 560.0000006 magnetization augmentation part 35.1363769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 1.0301 2.0744 free energy = -0.676966741536E+03 energy without entropy= -0.676966741536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.2001754E-05 (-0.1148139E-04) number of electron 560.0000006 magnetization augmentation part 35.1361829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 2.3109 1.0136 1.0136 free energy = -0.676966739535E+03 energy without entropy= -0.676966739535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.4142858E-06 (-0.1945130E-05) number of electron 560.0000006 magnetization augmentation part 35.1361829 magnetization free energy = -0.676966739949E+03 energy without entropy= -0.676966739949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8654 2 -35.8654 3 -35.4533 4 -35.4533 5 -35.4811 6 -35.4811 7 -35.4811 8 -35.4811 9 -39.6719 10 -40.4530 11 -39.4803 12 -39.4803 13 -39.3599 14 -39.3599 15 -39.3599 16 -39.3599 17 -95.2299 18 -95.2299 19 -95.2299 20 -95.2299 21 -95.1481 22 -95.1481 23 -95.1481 24 -95.1481 25 -94.2477 26 -94.2477 27 -94.3108 28 -94.3108 29 -93.5074 30 -93.5074 31 -93.5074 32 -93.5074 33 -74.7130 34 -74.7130 35 -74.7130 36 -74.7130 37 -74.6349 38 -74.6349 39 -74.6349 40 -74.6349 41 -74.7413 42 -74.7413 43 -74.7413 44 -74.7413 45 -74.9037 46 -74.9037 47 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23.10740 3.25233 2.63653 -0.040684 0.003705 0.005284 16.35405 3.25233 6.92718 0.040684 0.003705 -0.005284 6.26868 4.91230 6.97868 0.040684 -0.003705 -0.005284 13.02203 4.91230 2.68803 -0.040684 -0.003705 0.005284 13.20326 -0.00000 7.82821 0.022046 0.000000 -0.009631 6.08746 -0.00000 1.83850 -0.022046 0.000000 0.009631 12.31953 -0.00000 9.16634 0.007145 0.000000 0.044567 6.97118 -0.00000 0.50037 -0.007145 0.000000 -0.044567 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9667399488 eV energy without entropy= -676.9667399488 energy(sigma->0) = -676.96673995 d Force = 0.1703272E-03[ 0.268E-05, 0.338E-03] d Energy = 0.1957537E-03-0.254E-04 d Force = 0.1971299E+01[ 0.197E+01, 0.197E+01] d Ewald = 0.1786357E+01 0.185E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9626147E-03 (-0.1848535E+00) number of electron 560.0000007 magnetization augmentation part 35.1354202 magnetization free energy = -0.676965776920E+03 energy without entropy= -0.676965776920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.4019133E-02 (-0.4592169E-02) number of electron 560.0000007 magnetization augmentation part 35.1368167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 1.0163 free energy = -0.676969796053E+03 energy without entropy= -0.676969796053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5642 total energy-change (2. order) : 0.3088030E-03 (-0.8031143E-04) number of electron 560.0000007 magnetization augmentation part 35.1356989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0844 1.8246 free energy = -0.676969487250E+03 energy without entropy= -0.676969487250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.4675180E-04 (-0.6107858E-04) number of electron 560.0000007 magnetization augmentation part 35.1355218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.2306 1.0124 1.0124 free energy = -0.676969440498E+03 energy without entropy= -0.676969440498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5890 total energy-change (2. order) :-0.2930254E-05 (-0.8970927E-05) number of electron 560.0000007 magnetization augmentation part 35.1355218 magnetization free energy = -0.676969443429E+03 energy without entropy= -0.676969443429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8642 2 -35.8642 3 -35.4524 4 -35.4524 5 -35.4765 6 -35.4765 7 -35.4765 8 -35.4765 9 -39.6562 10 -40.4659 11 -39.4828 12 -39.4828 13 -39.3607 14 -39.3607 15 -39.3607 16 -39.3607 17 -95.2315 18 -95.2315 19 -95.2315 20 -95.2315 21 -95.1504 22 -95.1504 23 -95.1504 24 -95.1504 25 -94.2461 26 -94.2461 27 -94.3125 28 -94.3125 29 -93.5038 30 -93.5038 31 -93.5038 32 -93.5038 33 -74.7068 34 -74.7068 35 -74.7068 36 -74.7068 37 -74.6535 38 -74.6535 39 -74.6535 40 -74.6535 41 -74.7337 42 -74.7337 43 -74.7337 44 -74.7337 45 -74.8849 46 -74.8849 47 -74.8849 48 -74.8849 49 -74.8830 50 -74.8830 51 -74.8830 52 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0.808E+02 0.850E+01 0.132E-11 -.889E+02 0.824E-01 0.000E+00 0.814E+01 -.392E-03 0.282E-08 0.482E-04 ----------------------------------------------------------------------------------------------- -.112E-09 -.153E-09 -.245E-09 0.178E-14 -.137E-12 0.725E-12 0.891E-14 0.258E-13 0.355E-14 0.603E-11 0.178E-10 0.287E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48129 -0.00000 3.97248 -0.006317 -0.000000 -0.000733 5.81211 -0.00000 5.69543 0.006317 -0.000000 0.000733 3.06701 -0.00000 9.29383 0.006926 -0.000000 -0.000869 16.22638 -0.00000 0.37409 -0.006926 -0.000000 0.000869 23.23570 4.95135 8.14582 0.014581 0.004462 -0.001009 16.23040 4.95135 1.42073 -0.014581 0.004462 0.001009 6.14404 3.21241 1.47141 -0.014581 -0.004462 0.001009 13.14935 3.21241 8.19651 0.014581 -0.004462 -0.001009 9.64670 -0.00000 4.83396 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.60352 4.08188 4.85930 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3.25025 2.64035 -0.009129 -0.003891 0.020297 16.35728 3.25025 6.92621 0.009129 -0.003891 -0.020297 6.27093 4.91351 6.97689 0.009129 0.003891 -0.020297 13.02246 4.91351 2.69103 -0.009129 0.003891 0.020297 13.20323 -0.00000 7.82787 0.030016 -0.000000 -0.012348 6.09016 -0.00000 1.84005 -0.030016 -0.000000 0.012348 12.31846 -0.00000 9.16607 0.008887 -0.000000 -0.000365 6.97493 -0.00000 0.50185 -0.008887 -0.000000 0.000365 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9694434287 eV energy without entropy= -676.9694434287 energy(sigma->0) = -676.96944343 d Force = 0.2602464E-02[ 0.599E-03, 0.461E-02] d Energy = 0.2703480E-02-0.101E-03 d Force = 0.3990849E+01[ 0.398E+01, 0.400E+01] d Ewald = 0.4703864E+01-0.713E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002703 1 .order -0.002695 -0.004745 -0.000646 (g-gl).g = 0.146E-01 g.g = 0.146E-01 gl.gl = 0.217E-01 g(Force) = 0.142E-01 g(Stress)= 0.410E-03 ortho = 0.543E-04 gamma = 0.67278 trial = 0.32437 opt step = 0.37550 (harmonic = 0.37550) maximal distance =0.00629973 next E = -676.969486 (d E = -0.00275) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) : 0.4623533E-04 (-0.4594468E-02) number of electron 560.0000007 magnetization augmentation part 35.1354756 magnetization free energy = -0.676969394263E+03 energy without entropy= -0.676969394263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1035874E-03 (-0.1178432E-03) number of electron 560.0000007 magnetization augmentation part 35.1356886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 1.0628 free energy = -0.676969497850E+03 energy without entropy= -0.676969497850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4495 total energy-change (2. order) : 0.7006602E-05 (-0.1760189E-05) number of electron 560.0000007 magnetization augmentation part 35.1356886 magnetization free energy = -0.676969490844E+03 energy without entropy= -0.676969490844E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8636 2 -35.8636 3 -35.4522 4 -35.4522 5 -35.4755 6 -35.4756 7 -35.4755 8 -35.4756 9 -39.6536 10 -40.4682 11 -39.4834 12 -39.4834 13 -39.3609 14 -39.3609 15 -39.3609 16 -39.3609 17 -95.2310 18 -95.2310 19 -95.2310 20 -95.2310 21 -95.1506 22 -95.1505 23 -95.1506 24 -95.1505 25 -94.2460 26 -94.2460 27 -94.3136 28 -94.3136 29 -93.5032 30 -93.5032 31 -93.5032 32 -93.5032 33 -74.7059 34 -74.7059 35 -74.7059 36 -74.7059 37 -74.6556 38 -74.6557 39 -74.6556 40 -74.6557 41 -74.7323 42 -74.7323 43 -74.7323 44 -74.7323 45 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13.98618 6.07570 3.13444 -0.012316 0.056303 0.002388 23.10904 3.24992 2.64095 -0.004367 -0.004961 0.022477 16.35779 3.24992 6.92605 0.004367 -0.004961 -0.022477 6.27128 4.91370 6.97661 0.004367 0.004961 -0.022477 13.02253 4.91370 2.69150 -0.004367 0.004961 0.022477 13.20323 -0.00000 7.82782 0.030974 -0.000000 -0.012684 6.09058 -0.00000 1.84029 -0.030974 -0.000000 0.012684 12.31830 -0.00000 9.16602 0.009136 -0.000000 -0.007334 6.97552 -0.00000 0.50208 -0.009136 -0.000000 0.007334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9694908439 eV energy without entropy= -676.9694908439 energy(sigma->0) = -676.96949084 d Force = 0.4716684E-04[-0.154E-06, 0.945E-04] d Energy = 0.4741518E-04-0.248E-06 d Force = 0.6270465E+00[ 0.627E+00, 0.627E+00] d Ewald = 0.7395591E+00-0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.8859288E-03 (-0.7020835E-01) number of electron 560.0000010 magnetization augmentation part 35.1315488 magnetization free energy = -0.676970383779E+03 energy without entropy= -0.676970383779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1288960E-02 (-0.1614738E-02) number of electron 560.0000010 magnetization augmentation part 35.1376443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 0.9837 free energy = -0.676971672739E+03 energy without entropy= -0.676971672739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1010015E-03 (-0.3074616E-04) number of electron 560.0000010 magnetization augmentation part 35.1394965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 1.0400 1.9556 free energy = -0.676971571737E+03 energy without entropy= -0.676971571737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.1293976E-04 (-0.2100470E-04) number of electron 560.0000010 magnetization augmentation part 35.1389627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 2.2210 1.0068 1.0068 free energy = -0.676971558798E+03 energy without entropy= -0.676971558798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5177 total energy-change (2. order) :-0.3272347E-05 (-0.3435597E-05) number of electron 560.0000010 magnetization augmentation part 35.1389627 magnetization free energy = -0.676971562070E+03 energy without entropy= -0.676971562070E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8645 2 -35.8645 3 -35.4512 4 -35.4512 5 -35.4747 6 -35.4747 7 -35.4747 8 -35.4747 9 -39.6497 10 -40.4641 11 -39.4844 12 -39.4844 13 -39.3575 14 -39.3575 15 -39.3575 16 -39.3575 17 -95.2297 18 -95.2297 19 -95.2297 20 -95.2297 21 -95.1468 22 -95.1468 23 -95.1468 24 -95.1468 25 -94.2489 26 -94.2489 27 -94.3137 28 -94.3137 29 -93.5015 30 -93.5015 31 -93.5015 32 -93.5015 33 -74.7017 34 -74.7017 35 -74.7017 36 -74.7017 37 -74.6504 38 -74.6504 39 -74.6504 40 -74.6504 41 -74.7340 42 -74.7340 43 -74.7340 44 -74.7340 45 -74.8775 46 -74.8775 47 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0.004548 23.10748 3.24847 2.64442 0.009810 -0.006035 0.030321 16.35828 3.24847 6.92577 -0.009810 -0.006035 -0.030321 6.27227 4.91413 6.97542 -0.009810 0.006035 -0.030321 13.02147 4.91413 2.69407 0.009810 0.006035 0.030321 13.20270 -0.00000 7.82789 0.015710 0.000000 -0.006865 6.09103 -0.00000 1.84159 -0.015710 0.000000 0.006865 12.31699 -0.00000 9.16616 0.009735 0.000000 -0.027403 6.97675 -0.00000 0.50333 -0.009735 -0.000000 0.027403 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9715620699 eV energy without entropy= -676.9715620699 energy(sigma->0) = -676.97156207 d Force = 0.1938273E-02[ 0.145E-02, 0.243E-02] d Energy = 0.2071226E-02-0.133E-03 d Force =-0.1130469E-01[-0.137E-01,-0.891E-02] d Ewald = 0.1577610E+01-0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002071 1 .order -0.002082 -0.002608 -0.001556 (g-gl).g = 0.785E-02 g.g = 0.773E-02 gl.gl = 0.146E-01 g(Force) = 0.726E-02 g(Stress)= 0.471E-03 ortho = 0.116E-03 gamma = 0.53800 trial = 0.33459 opt step = 0.82959 (harmonic = 0.82959) maximal distance =0.00801024 next E = -676.972724 (d E = -0.00323) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.1494941E-02 (-0.1541906E+00) number of electron 560.0000012 magnetization augmentation part 35.1327077 magnetization free energy = -0.676970063857E+03 energy without entropy= -0.676970063857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.2890667E-02 (-0.3586452E-02) number of electron 560.0000012 magnetization augmentation part 35.1415518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.676972954524E+03 energy without entropy= -0.676972954524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2268099E-03 (-0.6569007E-04) number of electron 560.0000012 magnetization augmentation part 35.1441758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 1.0357 1.9792 free energy = -0.676972727714E+03 energy without entropy= -0.676972727714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) : 0.3167616E-04 (-0.4666304E-04) number of electron 560.0000012 magnetization augmentation part 35.1433660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 2.2203 1.0123 1.0123 free energy = -0.676972696038E+03 energy without entropy= -0.676972696038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.5555637E-05 (-0.7944938E-05) number of electron 560.0000012 magnetization augmentation part 35.1433660 magnetization free energy = -0.676972701593E+03 energy without entropy= -0.676972701593E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8667 2 -35.8667 3 -35.4494 4 -35.4494 5 -35.4741 6 -35.4741 7 -35.4741 8 -35.4741 9 -39.6466 10 -40.4548 11 -39.4860 12 -39.4860 13 -39.3518 14 -39.3518 15 -39.3518 16 -39.3518 17 -95.2278 18 -95.2278 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0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.015 0.021 0.000 0.014 -0.015 0.000 0.000 -0.001 -0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1074.32425 1074.32425 1074.32425 Ewald -4765.47834 -7899.31850 -7428.96050 0.00000 -0.00000 506.62632 Hartree 6151.47940 4053.29643 4477.57166 0.00000 -0.00004 310.87075 E(xc) -2504.66742 -2510.13194 -2509.15650 0.00017 0.00001 1.69350 Local -9513.29693 -4525.46205 -5363.25110 0.00127 0.00008 -771.96848 n-local -687.06165 -696.61992 -692.27514 0.00111 0.00210 -1.70155 augment 153.25197 168.38426 164.78596 -0.00173 -0.00035 -2.30332 Kinetic 10091.87831 10335.17322 10277.33077 0.06469 0.00428 -43.19782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.4295950 -0.3542565 0.3693988 0.0000000 0.0000000 0.0194048 in kB 0.4282329 -0.3531333 0.3682276 0.0000000 0.0000000 0.0193432 external PRESSURE = 0.1477757 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1607.27 direct lattice vectors reciprocal lattice vectors 20.170547308 0.000000000 -0.096616847 0.049598565 -0.061266501 0.004452652 10.085273654 8.161066629 -0.048308424 0.000000000 0.122533003 0.000000000 -0.876923215 0.000000000 9.768141792 0.000490580 0.000000000 0.102417658 length of vectors 20.170778704 12.973746063 9.807425167 0.078952061 0.122533003 0.102418833 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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6.53273 0.000640 -0.013403 -0.001082 19.15925 1.40435 6.42298 0.020146 -0.009027 -0.003958 20.30492 1.40435 3.15193 -0.020146 -0.009027 0.003958 10.21965 6.75672 3.20024 -0.020146 0.009027 0.003958 9.07398 6.75672 6.47128 0.020146 0.009027 -0.003958 3.89958 2.08400 3.18782 -0.013599 -0.014877 0.007737 15.39404 2.08400 6.48370 0.013599 -0.014877 -0.007737 25.47931 6.07707 6.43539 0.013599 0.014877 -0.007737 13.98486 6.07707 3.13951 -0.013599 0.014877 0.007737 23.10518 3.24632 2.64955 0.030217 -0.007484 0.041494 16.35899 3.24632 6.92536 -0.030217 -0.007484 -0.041494 6.27372 4.91475 6.97366 -0.030217 0.007484 -0.041494 13.01991 4.91475 2.69786 0.030217 0.007484 0.041494 13.20192 -0.00000 7.82800 -0.006423 0.000000 0.001507 6.09170 -0.00000 1.84353 0.006423 0.000000 -0.001507 12.31505 -0.00000 9.16636 0.010746 0.000000 -0.056693 6.97857 -0.00000 0.50517 -0.010746 0.000000 0.056693 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9727015932 eV energy without entropy= -676.9727015932 energy(sigma->0) = -676.97270159 d Force = 0.1067709E-02[-0.646E-05, 0.214E-02] d Energy = 0.1139523E-02-0.718E-04 d Force =-0.2534145E-01[-0.306E-01,-0.201E-01] d Ewald = 0.2327379E+01-0.235E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.9570555E-03 (-0.5025934E-01) number of electron 560.0000013 magnetization augmentation part 35.1382395 magnetization free energy = -0.676973653093E+03 energy without entropy= -0.676973653093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.9450403E-03 (-0.1185840E-02) number of electron 560.0000013 magnetization augmentation part 35.1423610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 0.9968 free energy = -0.676974598133E+03 energy without entropy= -0.676974598133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.7284075E-04 (-0.2227023E-04) number of electron 560.0000013 magnetization augmentation part 35.1433815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 1.0516 1.8157 free energy = -0.676974525293E+03 energy without entropy= -0.676974525293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1118906E-04 (-0.1354143E-04) number of electron 560.0000013 magnetization augmentation part 35.1430146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 2.1945 1.0338 1.0338 free energy = -0.676974514104E+03 energy without entropy= -0.676974514104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2166969E-05 (-0.2272867E-05) number of electron 560.0000013 magnetization augmentation part 35.1430146 magnetization free energy = -0.676974516271E+03 energy without entropy= -0.676974516271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8692 2 -35.8692 3 -35.4471 4 -35.4471 5 -35.4724 6 -35.4725 7 -35.4724 8 -35.4725 9 -39.6530 10 -40.4478 11 -39.4827 12 -39.4827 13 -39.3494 14 -39.3494 15 -39.3494 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0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.015 0.021 0.000 0.014 -0.015 0.000 0.000 -0.001 -0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1074.48145 1074.48145 1074.48145 Ewald -4768.57535 -7900.05576 -7427.32394 -0.00000 0.00000 509.32742 Hartree 6150.27237 4051.81787 4478.70954 -0.00000 -0.00005 311.46249 E(xc) -2504.68323 -2510.14731 -2509.17205 0.00017 0.00001 1.70042 Local -9509.39111 -4523.41719 -5366.08983 0.00127 0.00009 -774.73470 n-local -687.11422 -696.50088 -692.20906 0.00114 0.00216 -1.66508 augment 153.24706 168.40073 164.77583 -0.00172 -0.00037 -2.33467 Kinetic 10092.02496 10335.35571 10277.23415 0.06469 0.00433 -43.72753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.2619335 -0.0653760 0.4060980 0.0000000 0.0000000 0.0283530 in kB 0.2611412 -0.0651783 0.4048697 0.0000000 0.0000000 0.0282672 external PRESSURE = 0.2002775 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1607.04 direct lattice vectors reciprocal lattice vectors 20.170353207 0.000000000 -0.095050777 0.049598678 -0.061274714 0.004448815 10.085176603 8.159972857 -0.047525388 0.000000000 0.122549427 0.000000000 -0.876156833 0.000000000 9.768044172 0.000482634 0.000000000 0.102417930 length of vectors 20.170577164 12.972979720 9.807259441 0.078958289 0.122549427 0.102419067 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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6.53605 -0.000190 -0.016089 -0.001322 19.16014 1.40335 6.42403 0.018798 -0.006613 -0.004638 20.30441 1.40335 3.15391 -0.018798 -0.006613 0.004638 10.21923 6.75663 3.20144 -0.018798 0.006613 0.004638 9.07497 6.75663 6.47156 0.018798 0.006613 -0.004638 3.89955 2.08245 3.18896 -0.014799 -0.000025 0.008534 15.39465 2.08245 6.48403 0.014799 -0.000025 -0.008534 25.47982 6.07752 6.43651 0.014799 0.000025 -0.008534 13.98473 6.07752 3.14144 -0.014799 0.000025 0.008534 23.10490 3.24492 2.65302 0.019744 -0.004386 0.033389 16.35965 3.24492 6.92493 -0.019744 -0.004386 -0.033389 6.27447 4.91505 6.97245 -0.019744 0.004386 -0.033389 13.01973 4.91505 2.70054 0.019744 0.004386 0.033389 13.20185 -0.00000 7.82831 -0.010599 0.000000 0.004098 6.09235 -0.00000 1.84468 0.010599 0.000000 -0.004098 12.31446 -0.00000 9.16619 0.013593 0.000000 -0.031904 6.97974 -0.00000 0.50680 -0.013593 0.000000 0.031904 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9745162705 eV energy without entropy= -676.9745162705 energy(sigma->0) = -676.97451627 d Force = 0.1794682E-02[ 0.140E-02, 0.219E-02] d Energy = 0.1814677E-02-0.200E-04 d Force = 0.9935475E+00[ 0.992E+00, 0.995E+00] d Ewald = 0.2197728E+01-0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001815 1 .order -0.001822 -0.002231 -0.001413 (g-gl).g = 0.109E-01 g.g = 0.110E-01 gl.gl = 0.773E-02 g(Force) = 0.108E-01 g(Stress)= 0.166E-03 ortho = 0.282E-04 gamma = 1.40426 trial = 0.20254 opt step = 0.55238 (harmonic = 0.55238) maximal distance =0.00692494 next E = -676.975744 (d E = -0.00304) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) : 0.1295413E-02 (-0.1498891E+00) number of electron 560.0000015 magnetization augmentation part 35.1349812 magnetization free energy = -0.676973218690E+03 energy without entropy= -0.676973218690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2777008E-02 (-0.3514937E-02) number of electron 560.0000015 magnetization augmentation part 35.1424270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 0.9950 free energy = -0.676975995698E+03 energy without entropy= -0.676975995698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.2281358E-03 (-0.6694919E-04) number of electron 560.0000015 magnetization augmentation part 35.1442270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 1.0549 1.8040 free energy = -0.676975767562E+03 energy without entropy= -0.676975767562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.4446140E-04 (-0.4043364E-04) number of electron 560.0000015 magnetization augmentation part 35.1436075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 2.1904 1.0257 1.0257 free energy = -0.676975723101E+03 energy without entropy= -0.676975723101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) :-0.4151960E-05 (-0.7205331E-05) number of electron 560.0000015 magnetization augmentation part 35.1436075 magnetization free energy = -0.676975727253E+03 energy without entropy= -0.676975727253E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8735 2 -35.8735 3 -35.4435 4 -35.4435 5 -35.4694 6 -35.4695 7 -35.4694 8 -35.4695 9 -39.6650 10 -40.4368 11 -39.4754 12 -39.4754 13 -39.3459 14 -39.3459 15 -39.3459 16 -39.3459 17 -95.2286 18 -95.2286 19 -95.2286 20 -95.2286 21 -95.1291 22 -95.1291 23 -95.1291 24 -95.1291 25 -94.2583 26 -94.2583 27 -94.3138 28 -94.3138 29 -93.4996 30 -93.4996 31 -93.4996 32 -93.4996 33 -74.6937 34 -74.6937 35 -74.6937 36 -74.6937 37 -74.6427 38 -74.6427 39 -74.6427 40 -74.6427 41 -74.7402 42 -74.7402 43 -74.7402 44 -74.7402 45 -74.8971 46 -74.8971 47 -74.8971 48 -74.8971 49 -74.8564 50 -74.8564 51 -74.8564 52 -74.8564 53 -74.7364 54 -74.7364 55 -74.7364 56 -74.7364 57 -74.7718 58 -74.7718 59 -74.7718 60 -74.7718 61 -74.4267 62 -74.4267 63 -74.4267 64 -74.4267 65 -75.7006 66 -75.7006 67 -75.3614 68 -75.3614 69 -75.5039 70 -75.5039 71 -75.5039 72 -75.5039 73 -75.0987 74 -75.0987 75 -75.0987 76 -75.0987 77 -75.1900 78 -75.1900 79 -75.1900 80 -75.1900 81 -75.4083 82 -75.4083 83 -75.4083 84 -75.4083 85 -75.3889 86 -75.3889 87 -39.1970 88 -39.1970 89 -38.9653 90 -38.9653 91 -38.3804 92 -38.3804 93 -39.4225 94 -39.4225 95 -38.5584 96 -38.5584 97 -38.5584 98 -38.5584 99 -39.1639 100 -39.1639 101 -39.1639 102 -39.1639 103 -38.4452 104 -38.4452 105 -38.4452 106 -38.4452 107 -38.8101 108 -38.8101 109 -38.8101 110 -38.8101 111 -38.9716 112 -38.9715 113 -38.9716 114 -38.9715 115 -38.5405 116 -38.5404 117 -38.5405 118 -38.5404 119 -38.9502 120 -38.9501 121 -38.9502 122 -38.9501 123 -38.6104 124 -38.6104 125 -38.6104 126 -38.6104 127 -38.9323 128 -38.9323 129 -39.0280 130 -39.0280 E-fermi : -0.4156 XC(G=0): -8.2796 alpha+bet : -7.3329 Fermi energy: -0.4156055788 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 102 -9.0791 2.00000 103 -8.1689 2.00000 104 -8.1461 2.00000 105 -8.1035 2.00000 106 -8.0905 2.00000 107 -8.0653 2.00000 108 -8.0256 2.00000 109 -7.9910 2.00000 110 -7.9628 2.00000 111 -7.9310 2.00000 112 -7.9266 2.00000 113 -7.9250 2.00000 114 -7.9204 2.00000 115 -7.8724 2.00000 116 -7.7971 2.00000 117 -7.7920 2.00000 118 -7.7892 2.00000 119 -7.7513 2.00000 120 -7.7412 2.00000 121 -7.5944 2.00000 122 -7.5733 2.00000 123 -7.5253 2.00000 124 -7.4134 2.00000 125 -7.3962 2.00000 126 -7.2932 2.00000 127 -7.2759 2.00000 128 -7.2335 2.00000 129 -7.1462 2.00000 130 -7.1073 2.00000 131 -6.9247 2.00000 132 -6.9195 2.00000 133 -6.9070 2.00000 134 -6.8583 2.00000 135 -6.8433 2.00000 136 -6.8332 2.00000 137 -6.7322 2.00000 138 -6.6905 2.00000 139 -6.6555 2.00000 140 -6.6079 2.00000 141 -6.5856 2.00000 142 -6.5518 2.00000 143 -6.4524 2.00000 144 -6.4463 2.00000 145 -6.3386 2.00000 146 -6.2847 2.00000 147 -6.1704 2.00000 148 -6.1130 2.00000 149 -5.7651 2.00000 150 -5.7138 2.00000 151 -5.6857 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8.7302 0.00000 356 8.7628 0.00000 357 8.8040 0.00000 358 8.8356 0.00000 359 8.9039 0.00000 360 8.9489 0.00000 361 8.9750 0.00000 362 9.0169 0.00000 363 9.0342 0.00000 364 9.0834 0.00000 365 9.1046 0.00000 366 9.1387 0.00000 367 9.1595 0.00000 368 9.2086 0.00000 369 9.2391 0.00000 370 9.2569 0.00000 371 9.2938 0.00000 372 9.3122 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.5841 2.00000 2 -28.5841 2.00000 3 -28.1892 2.00000 4 -28.1892 2.00000 5 -28.1847 2.00000 6 -28.1847 2.00000 7 -28.1745 2.00000 8 -28.1745 2.00000 9 -23.5798 2.00000 10 -23.5750 2.00000 11 -23.5218 2.00000 12 -23.5190 2.00000 13 -23.5046 2.00000 14 -23.4947 2.00000 15 -23.4567 2.00000 16 -23.4501 2.00000 17 -20.4392 2.00000 18 -20.4195 2.00000 19 -20.2944 2.00000 20 -20.2788 2.00000 21 -20.1828 2.00000 22 -20.1827 2.00000 23 -20.0942 2.00000 24 -20.0942 2.00000 25 -20.0376 2.00000 26 -20.0374 2.00000 27 -19.9825 2.00000 28 -19.9805 2.00000 29 -19.9230 2.00000 30 -19.9144 2.00000 31 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-0.000939 -0.019570 13.01942 4.91557 2.70517 0.001936 -0.000939 0.019570 13.20172 -0.00000 7.82885 -0.017368 0.000000 0.008413 6.09346 -0.00000 1.84668 0.017368 0.000000 -0.008413 12.31343 -0.00000 9.16590 0.018637 0.000000 0.011168 6.98176 -0.00000 0.50963 -0.018637 0.000000 -0.011168 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9757272528 eV energy without entropy= -676.9757272528 energy(sigma->0) = -676.97572725 d Force = 0.1275860E-02[ 0.127E-03, 0.242E-02] d Energy = 0.1210982E-02 0.649E-04 d Force = 0.1711170E+01[ 0.171E+01, 0.171E+01] d Ewald = 0.3792775E+01-0.208E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.6262912E-03 (-0.5763763E-01) number of electron 560.0000017 magnetization augmentation part 35.1400534 magnetization free energy = -0.676976349392E+03 energy without entropy= -0.676976349392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1186338E-02 (-0.1394985E-02) number of electron 560.0000017 magnetization augmentation part 35.1419192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 0.9341 free energy = -0.676977535730E+03 energy without entropy= -0.676977535730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8739836E-04 (-0.2506284E-04) number of electron 560.0000017 magnetization augmentation part 35.1413995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 1.0962 1.6947 free energy = -0.676977448332E+03 energy without entropy= -0.676977448332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1372128E-04 (-0.1854609E-04) number of electron 560.0000017 magnetization augmentation part 35.1410116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 2.1984 1.0141 1.0141 free energy = -0.676977434610E+03 energy without entropy= -0.676977434610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) :-0.2201057E-05 (-0.2914047E-05) number of electron 560.0000017 magnetization augmentation part 35.1410116 magnetization free energy = -0.676977436811E+03 energy without entropy= -0.676977436811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8748 2 -35.8748 3 -35.4414 4 -35.4414 5 -35.4674 6 -35.4674 7 -35.4674 8 -35.4674 9 -39.6602 10 -40.4329 11 -39.4779 12 -39.4779 13 -39.3447 14 -39.3447 15 -39.3447 16 -39.3447 17 -95.2313 18 -95.2313 19 -95.2313 20 -95.2313 21 -95.1273 22 -95.1273 23 -95.1273 24 -95.1273 25 -94.2581 26 -94.2581 27 -94.3147 28 -94.3147 29 -93.4987 30 -93.4987 31 -93.4987 32 -93.4987 33 -74.6861 34 -74.6861 35 -74.6861 36 -74.6861 37 -74.6521 38 -74.6522 39 -74.6521 40 -74.6522 41 -74.7390 42 -74.7390 43 -74.7390 44 -74.7390 45 -74.8925 46 -74.8924 47 -74.8925 48 -74.8924 49 -74.8575 50 -74.8575 51 -74.8575 52 -74.8575 53 -74.7374 54 -74.7374 55 -74.7374 56 -74.7374 57 -74.7758 58 -74.7758 59 -74.7758 60 -74.7758 61 -74.4220 62 -74.4220 63 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-0.012864 13.01928 4.91608 2.70829 -0.004426 -0.000603 0.012864 13.20146 -0.00000 7.82975 0.009288 0.000000 -0.001799 6.09434 -0.00000 1.84784 -0.009288 0.000000 0.001799 12.31313 -0.00000 9.16642 0.019248 0.000000 0.007874 6.98267 -0.00000 0.51117 -0.019248 0.000000 -0.007874 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9774368113 eV energy without entropy= -676.9774368113 energy(sigma->0) = -676.97743681 d Force = 0.1728203E-02[ 0.117E-02, 0.228E-02] d Energy = 0.1709559E-02 0.186E-04 d Force = 0.3831950E+01[ 0.383E+01, 0.383E+01] d Ewald = 0.4306746E+01-0.475E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001710 1 .order -0.001705 -0.002280 -0.001130 (g-gl).g = 0.808E-02 g.g = 0.828E-02 gl.gl = 0.110E-01 g(Force) = 0.812E-02 g(Stress)= 0.167E-03 ortho = 0.112E-03 gamma = 0.73583 trial = 0.27251 opt step = 0.54019 (harmonic = 0.54019) maximal distance =0.00570229 next E = -676.977987 (d E = -0.00226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) : 0.4810966E-03 (-0.5560250E-01) number of electron 560.0000018 magnetization augmentation part 35.1381450 magnetization free energy = -0.676976953514E+03 energy without entropy= -0.676976953514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.1137213E-02 (-0.1340848E-02) number of electron 560.0000018 magnetization augmentation part 35.1400772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 0.9356 free energy = -0.676978090727E+03 energy without entropy= -0.676978090727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8624599E-04 (-0.2396978E-04) number of electron 560.0000018 magnetization augmentation part 35.1396045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 1.0980 1.6881 free energy = -0.676978004481E+03 energy without entropy= -0.676978004481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1531697E-04 (-0.1765626E-04) number of electron 560.0000018 magnetization augmentation part 35.1392302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 2.2077 1.0095 1.0095 free energy = -0.676977989164E+03 energy without entropy= -0.676977989164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4991 total energy-change (2. order) :-0.2025459E-05 (-0.2802607E-05) number of electron 560.0000018 magnetization augmentation part 35.1392302 magnetization free energy = -0.676977991189E+03 energy without entropy= -0.676977991189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8756 2 -35.8756 3 -35.4398 4 -35.4398 5 -35.4657 6 -35.4657 7 -35.4657 8 -35.4657 9 -39.6531 10 -40.4299 11 -39.4812 12 -39.4812 13 -39.3435 14 -39.3435 15 -39.3435 16 -39.3435 17 -95.2333 18 -95.2333 19 -95.2333 20 -95.2333 21 -95.1259 22 -95.1259 23 -95.1259 24 -95.1259 25 -94.2587 26 -94.2587 27 -94.3165 28 -94.3165 29 -93.4979 30 -93.4979 31 -93.4979 32 -93.4979 33 -74.6790 34 -74.6790 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2.07758 6.48583 0.009056 -0.037317 -0.002550 25.48219 6.07907 6.44131 0.009056 0.037317 -0.002550 13.98384 6.07907 3.14926 -0.009056 0.037317 0.002550 23.10395 3.24008 2.66684 -0.010857 0.000348 0.006208 16.36208 3.24008 6.92373 0.010857 0.000348 -0.006208 6.27727 4.91657 6.96825 0.010857 -0.000348 -0.006208 13.01914 4.91657 2.71136 -0.010857 -0.000348 0.006208 13.20121 -0.00000 7.83063 0.035115 0.000000 -0.011600 6.09520 -0.00000 1.84899 -0.035115 -0.000000 0.011600 12.31284 -0.00000 9.16693 0.019840 0.000000 0.004436 6.98357 -0.00000 0.51268 -0.019840 0.000000 -0.004436 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9779911893 eV energy without entropy= -676.9779911893 energy(sigma->0) = -676.97799119 d Force = 0.6153111E-03[ 0.795E-04, 0.115E-02] d Energy = 0.5543780E-03 0.609E-04 d Force = 0.3759526E+01[ 0.376E+01, 0.376E+01] d Ewald = 0.4226348E+01-0.467E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.3384043E-03 (-0.7951528E-01) number of electron 560.0000020 magnetization augmentation part 35.1376612 magnetization free energy = -0.676978327568E+03 energy without entropy= -0.676978327568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1605449E-02 (-0.1805443E-02) number of electron 560.0000020 magnetization augmentation part 35.1386204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 0.9545 free energy = -0.676979933017E+03 energy without entropy= -0.676979933017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1107319E-03 (-0.2719840E-04) number of electron 560.0000020 magnetization augmentation part 35.1381373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0237 2.0901 free energy = -0.676979822285E+03 energy without entropy= -0.676979822285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.2171651E-04 (-0.2680308E-04) number of electron 560.0000020 magnetization augmentation part 35.1377720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.2823 0.9323 0.9323 free energy = -0.676979800569E+03 energy without entropy= -0.676979800569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.2021079E-05 (-0.5264841E-05) number of electron 560.0000020 magnetization augmentation part 35.1377720 magnetization free energy = -0.676979802590E+03 energy without entropy= -0.676979802590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8774 2 -35.8774 3 -35.4377 4 -35.4377 5 -35.4671 6 -35.4671 7 -35.4671 8 -35.4671 9 -39.6486 10 -40.4206 11 -39.4853 12 -39.4853 13 -39.3424 14 -39.3424 15 -39.3424 16 -39.3424 17 -95.2369 18 -95.2370 19 -95.2369 20 -95.2370 21 -95.1235 22 -95.1235 23 -95.1235 24 -95.1235 25 -94.2611 26 -94.2611 27 -94.3172 28 -94.3172 29 -93.4957 30 -93.4957 31 -93.4957 32 -93.4957 33 -74.6780 34 -74.6780 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0.000E+00 -.298E+01 -.146E-03 -.847E-08 0.577E-03 0.879E+01 -.122E-05 -.808E+02 -.871E+01 -.215E-12 0.889E+02 -.571E-01 0.000E+00 -.814E+01 0.372E-03 0.309E-07 -.336E-03 -.879E+01 0.122E-05 0.808E+02 0.871E+01 0.765E-12 -.889E+02 0.571E-01 0.000E+00 0.814E+01 -.372E-03 -.309E-07 0.336E-03 ----------------------------------------------------------------------------------------------- -.166E-09 -.740E-11 -.632E-10 -.110E-12 0.233E-12 0.355E-12 0.169E-13 0.275E-13 -.533E-14 0.951E-12 -.213E-11 0.700E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48203 -0.00000 3.97870 -0.010197 0.000000 -0.007299 5.81429 -0.00000 5.70246 0.010197 0.000000 0.007299 3.08000 -0.00000 9.30097 -0.000535 0.000000 0.007795 16.21631 -0.00000 0.38018 0.000535 0.000000 -0.007795 23.24393 4.94779 8.15673 0.005994 -0.002169 0.007318 16.22132 4.94779 1.43654 -0.005994 -0.002169 -0.007318 6.13685 3.20857 1.48048 -0.005994 0.002169 -0.007318 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2.07597 6.48598 0.008163 -0.039582 -0.002163 25.48232 6.08038 6.44203 0.008163 0.039582 -0.002163 13.98293 6.08038 3.15124 -0.008163 0.039582 0.002163 23.10291 3.23901 2.67035 -0.010153 -0.000513 0.005513 16.36234 3.23901 6.92291 0.010153 -0.000513 -0.005513 6.27787 4.91735 6.96686 0.010153 0.000513 -0.005513 13.01844 4.91735 2.71430 -0.010153 0.000513 0.005513 13.20097 -0.00000 7.83097 0.024213 0.000000 -0.008780 6.09535 -0.00000 1.85019 -0.024213 0.000000 0.008780 12.31230 -0.00000 9.16716 0.017504 0.000000 -0.008785 6.98401 -0.00000 0.51400 -0.017504 0.000000 0.008785 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9798025897 eV energy without entropy= -676.9798025897 energy(sigma->0) = -676.97980259 d Force = 0.1861966E-02[ 0.138E-02, 0.234E-02] d Energy = 0.1811400E-02 0.506E-04 d Force = 0.4329582E+01[ 0.433E+01, 0.433E+01] d Ewald = 0.4501533E+01-0.172E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001811 1 .order -0.001817 -0.002302 -0.001332 (g-gl).g = 0.710E-02 g.g = 0.705E-02 gl.gl = 0.828E-02 g(Force) = 0.692E-02 g(Stress)= 0.129E-03 ortho = 0.129E-04 gamma = 0.85714 trial = 0.32604 opt step = 0.77390 (harmonic = 0.77390) maximal distance =0.00753898 next E = -676.980724 (d E = -0.00273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.1867045E-02 (-0.1501142E+00) number of electron 560.0000022 magnetization augmentation part 35.1356831 magnetization free energy = -0.676977933524E+03 energy without entropy= -0.676977933524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.3040809E-02 (-0.3416807E-02) number of electron 560.0000022 magnetization augmentation part 35.1370665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 0.9541 free energy = -0.676980974333E+03 energy without entropy= -0.676980974333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2094919E-03 (-0.5130023E-04) number of electron 560.0000022 magnetization augmentation part 35.1363588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0230 2.0912 free energy = -0.676980764841E+03 energy without entropy= -0.676980764841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.4182647E-04 (-0.5102617E-04) number of electron 560.0000022 magnetization augmentation part 35.1358325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.2827 0.9318 0.9318 free energy = -0.676980723014E+03 energy without entropy= -0.676980723014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3406174E-05 (-0.1004819E-04) number of electron 560.0000022 magnetization augmentation part 35.1360441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 2.4016 1.0661 1.0661 0.8248 free energy = -0.676980726421E+03 energy without entropy= -0.676980726421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2108463E-05 (-0.1960530E-05) number of electron 560.0000022 magnetization augmentation part 35.1360441 magnetization free energy = -0.676980724312E+03 energy without entropy= -0.676980724312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8802 2 -35.8802 3 -35.4344 4 -35.4344 5 -35.4697 6 -35.4697 7 -35.4697 8 -35.4697 9 -39.6428 10 -40.4066 11 -39.4914 12 -39.4914 13 -39.3408 14 -39.3408 15 -39.3408 16 -39.3408 17 -95.2416 18 -95.2416 19 -95.2416 20 -95.2416 21 -95.1201 22 -95.1201 23 -95.1201 24 -95.1201 25 -94.2643 26 -94.2643 27 -94.3184 28 -94.3184 29 -93.4930 30 -93.4930 31 -93.4930 32 -93.4930 33 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.38 direct lattice vectors reciprocal lattice vectors 20.167999557 0.000000000 -0.086301490 0.049602441 -0.061304918 0.004426386 10.083999779 8.155952509 -0.043150745 0.000000000 0.122609836 0.000000000 -0.871810784 0.000000000 9.769581985 0.000438173 0.000000000 0.102397626 length of vectors 20.168184204 12.969520996 9.808403857 0.078982834 0.122609836 0.102398564 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 -.824E-05 0.674E+02 0.133E+03 0.180E-10 -.675E+02 0.110E+01 0.000E+00 0.816E-01 0.237E-02 0.251E-06 0.325E-02 0.134E+03 0.824E-05 -.674E+02 -.133E+03 -.184E-10 0.675E+02 -.110E+01 0.000E+00 -.816E-01 -.237E-02 -.251E-06 -.325E-02 -.136E+03 0.707E-05 0.498E+02 0.136E+03 0.820E-11 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15.39850 2.07376 6.48618 0.006958 -0.042770 -0.001653 25.48250 6.08219 6.44303 0.006958 0.042770 -0.001653 13.98168 6.08219 3.15395 -0.006958 0.042770 0.001653 23.10148 3.23753 2.67518 -0.009428 -0.001670 0.004406 16.36271 3.23753 6.92180 0.009428 -0.001670 -0.004406 6.27871 4.91842 6.96495 0.009428 0.001670 -0.004406 13.01748 4.91842 2.71833 -0.009428 0.001670 0.004406 13.20063 -0.00000 7.83144 0.008944 0.000000 -0.004908 6.09556 -0.00000 1.85184 -0.008944 0.000000 0.004908 12.31157 -0.00000 9.16747 0.014224 0.000000 -0.027264 6.98462 -0.00000 0.51581 -0.014224 0.000000 0.027264 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9807243121 eV energy without entropy= -676.9807243121 energy(sigma->0) = -676.98072431 d Force = 0.1014080E-02[ 0.127E-03, 0.190E-02] d Energy = 0.9217224E-03 0.924E-04 d Force = 0.5938163E+01[ 0.593E+01, 0.594E+01] d Ewald = 0.6174509E+01-0.236E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.6503651E-03 (-0.4780564E-01) number of electron 560.0000022 magnetization augmentation part 35.1351216 magnetization free energy = -0.676981376786E+03 energy without entropy= -0.676981376786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.9642584E-03 (-0.1076254E-02) number of electron 560.0000022 magnetization augmentation part 35.1358900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 0.9467 free energy = -0.676982341044E+03 energy without entropy= -0.676982341044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4992719E-04 (-0.1547383E-04) number of electron 560.0000022 magnetization augmentation part 35.1364308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 1.0742 1.8051 free energy = -0.676982291117E+03 energy without entropy= -0.676982291117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.8202063E-05 (-0.1250604E-04) number of electron 560.0000022 magnetization augmentation part 35.1364947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.1560 1.0129 1.0129 free energy = -0.676982282915E+03 energy without entropy= -0.676982282915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) :-0.1976150E-05 (-0.2106069E-05) number of electron 560.0000022 magnetization augmentation part 35.1364947 magnetization free energy = -0.676982284891E+03 energy without entropy= -0.676982284891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8821 2 -35.8821 3 -35.4320 4 -35.4320 5 -35.4691 6 -35.4691 7 -35.4691 8 -35.4691 9 -39.6468 10 -40.4045 11 -39.4886 12 -39.4886 13 -39.3412 14 -39.3412 15 -39.3412 16 -39.3412 17 -95.2420 18 -95.2420 19 -95.2420 20 -95.2420 21 -95.1176 22 -95.1176 23 -95.1176 24 -95.1176 25 -94.2664 26 -94.2664 27 -94.3187 28 -94.3187 29 -93.4923 30 -93.4923 31 -93.4923 32 -93.4923 33 -74.6770 34 -74.6770 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2.07210 6.48568 0.007791 -0.025102 -0.003200 25.48359 6.08335 6.44276 0.007791 0.025102 -0.003200 13.98144 6.08335 3.15507 -0.007791 0.025102 0.003200 23.10151 3.23658 2.67733 -0.004321 -0.002397 0.006370 16.36352 3.23658 6.92050 0.004321 -0.002397 -0.006370 6.27936 4.91887 6.96343 0.004321 0.002397 -0.006370 13.01735 4.91887 2.72025 -0.004321 0.002397 0.006370 13.20090 -0.00000 7.83107 -0.004204 0.000000 -0.000630 6.09582 -0.00000 1.85260 0.004204 0.000000 0.000630 12.31158 -0.00000 9.16681 0.013206 0.000000 -0.019153 6.98513 -0.00000 0.51687 -0.013206 0.000000 0.019153 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9822848910 eV energy without entropy= -676.9822848910 energy(sigma->0) = -676.98228489 d Force = 0.1531821E-02[ 0.128E-02, 0.179E-02] d Energy = 0.1560579E-02-0.288E-04 d Force = 0.1379829E+01[ 0.138E+01, 0.138E+01] d Ewald = 0.1841446E+01-0.462E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001561 1 .order -0.001561 -0.001817 -0.001304 (g-gl).g = 0.108E-01 g.g = 0.109E-01 gl.gl = 0.705E-02 g(Force) = 0.104E-01 g(Stress)= 0.533E-03 ortho = 0.582E-04 gamma = 1.53586 trial = 0.16494 opt step = 0.58368 (harmonic = 0.58368) maximal distance =0.00864736 next E = -676.983940 (d E = -0.00322) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4096548E-02 (-0.3077747E+00) number of electron 560.0000019 magnetization augmentation part 35.1339451 magnetization free energy = -0.676978186367E+03 energy without entropy= -0.676978186367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) :-0.6165597E-02 (-0.6903428E-02) number of electron 560.0000019 magnetization augmentation part 35.1360653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.9506 free energy = -0.676984351964E+03 energy without entropy= -0.676984351964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.3310975E-03 (-0.1001360E-03) number of electron 560.0000019 magnetization augmentation part 35.1372464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 1.0738 1.8007 free energy = -0.676984020867E+03 energy without entropy= -0.676984020867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.5696663E-04 (-0.8142031E-04) number of electron 560.0000019 magnetization augmentation part 35.1373215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.1591 1.0101 1.0101 free energy = -0.676983963900E+03 energy without entropy= -0.676983963900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5611 total energy-change (2. order) :-0.1128914E-04 (-0.1385810E-04) number of electron 560.0000019 magnetization augmentation part 35.1370940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 2.4194 0.8037 1.1191 1.1191 free energy = -0.676983975189E+03 energy without entropy= -0.676983975189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4898 total energy-change (2. order) :-0.1712222E-05 (-0.2383810E-05) number of electron 560.0000019 magnetization augmentation part 35.1370940 magnetization free energy = -0.676983976902E+03 energy without entropy= -0.676983976902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8861 2 -35.8861 3 -35.4263 4 -35.4263 5 -35.4663 6 -35.4663 7 -35.4663 8 -35.4663 9 -39.6590 10 -40.4014 11 -39.4786 12 -39.4786 13 -39.3432 14 -39.3432 15 -39.3432 16 -39.3432 17 -95.2437 18 -95.2437 19 -95.2437 20 -95.2437 21 -95.1124 22 -95.1124 23 -95.1124 24 -95.1124 25 -94.2704 26 -94.2704 27 -94.3195 28 -94.3195 29 -93.4899 30 -93.4899 31 -93.4899 32 -93.4899 33 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.10 direct lattice vectors reciprocal lattice vectors 20.169130795 0.000000000 -0.084705707 0.049599292 -0.061318328 0.004422519 10.084565397 8.154168817 -0.042352854 0.000000000 0.122636656 0.000000000 -0.871087486 0.000000000 9.769392391 0.000430052 0.000000000 0.102398857 length of vectors 20.169308666 12.968836575 9.808150748 0.078991049 0.122636656 0.102399760 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 -.802E-05 0.671E+02 0.132E+03 -.336E-11 -.672E+02 0.109E+01 0.000E+00 0.871E-01 -.436E-02 0.126E-06 0.152E-02 0.133E+03 0.802E-05 -.671E+02 -.132E+03 0.372E-11 0.672E+02 -.109E+01 0.000E+00 -.871E-01 0.436E-02 -.126E-06 -.152E-02 -.137E+03 0.827E-05 0.497E+02 0.136E+03 0.752E-12 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0.007349 15.40178 2.06788 6.48443 0.009677 0.019315 -0.007349 25.48634 6.08629 6.44208 0.009677 -0.019315 -0.007349 13.98083 6.08629 3.15790 -0.009677 -0.019315 0.007349 23.10159 3.23415 2.68277 0.009422 -0.004463 0.012094 16.36559 3.23415 6.91721 -0.009422 -0.004463 -0.012094 6.28102 4.92002 6.95956 -0.009422 0.004463 -0.012094 13.01702 4.92002 2.72513 0.009422 0.004463 0.012094 13.20156 -0.00000 7.83014 -0.037751 0.000000 0.009917 6.09648 -0.00000 1.85455 0.037751 0.000000 -0.009917 12.31161 -0.00000 9.16511 0.010672 0.000000 0.000735 6.98644 -0.00000 0.51957 -0.010672 0.000000 -0.000735 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9839769015 eV energy without entropy= -676.9839769015 energy(sigma->0) = -676.98397690 d Force = 0.1604548E-02[-0.331E-04, 0.324E-02] d Energy = 0.1692011E-02-0.875E-04 d Force = 0.3498532E+01[ 0.350E+01, 0.350E+01] d Ewald = 0.4670087E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.3228636E-03 (-0.7192791E-01) number of electron 560.0000018 magnetization augmentation part 35.1374606 magnetization free energy = -0.676984298053E+03 energy without entropy= -0.676984298053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1445688E-02 (-0.1609702E-02) number of electron 560.0000018 magnetization augmentation part 35.1382193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.676985743741E+03 energy without entropy= -0.676985743741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8287439E-04 (-0.2490330E-04) number of electron 560.0000018 magnetization augmentation part 35.1393604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 1.0788 1.8397 free energy = -0.676985660867E+03 energy without entropy= -0.676985660867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1306858E-04 (-0.1937564E-04) number of electron 560.0000018 magnetization augmentation part 35.1396600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.2508 1.0194 1.0194 free energy = -0.676985647798E+03 energy without entropy= -0.676985647798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5084 total energy-change (2. order) :-0.2339184E-05 (-0.3268915E-05) number of electron 560.0000018 magnetization augmentation part 35.1396600 magnetization free energy = -0.676985650137E+03 energy without entropy= -0.676985650137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8884 2 -35.8884 3 -35.4253 4 -35.4253 5 -35.4660 6 -35.4660 7 -35.4660 8 -35.4660 9 -39.6574 10 -40.4018 11 -39.4793 12 -39.4793 13 -39.3417 14 -39.3417 15 -39.3417 16 -39.3417 17 -95.2399 18 -95.2399 19 -95.2399 20 -95.2399 21 -95.1099 22 -95.1099 23 -95.1099 24 -95.1099 25 -94.2723 26 -94.2723 27 -94.3219 28 -94.3219 29 -93.4910 30 -93.4910 31 -93.4910 32 -93.4910 33 -74.6714 34 -74.6714 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15.40339 2.06614 6.48378 0.008538 0.012975 -0.006366 25.48837 6.08736 6.44178 0.008538 -0.012975 -0.006366 13.98078 6.08736 3.15936 -0.008538 -0.012975 0.006366 23.10228 3.23294 2.68559 0.005182 -0.004459 0.009245 16.36686 3.23294 6.91555 -0.005182 -0.004459 -0.009245 6.28188 4.92056 6.95755 -0.005182 0.004459 -0.009245 13.01730 4.92056 2.72759 0.005182 0.004459 0.009245 13.20179 -0.00000 7.82980 -0.004346 -0.000000 -0.003197 6.09739 -0.00000 1.85535 0.004346 -0.000000 0.003197 12.31210 -0.00000 9.16428 0.010361 -0.000000 0.001045 6.98708 -0.00000 0.52087 -0.010361 -0.000000 -0.001045 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9856501372 eV energy without entropy= -676.9856501372 energy(sigma->0) = -676.98565014 d Force = 0.1641142E-02[ 0.116E-02, 0.212E-02] d Energy = 0.1673236E-02-0.321E-04 d Force =-0.2102742E+00[-0.212E+00,-0.209E+00] d Ewald = 0.4427137E+00-0.653E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001673 1 .order -0.001658 -0.002149 -0.001166 (g-gl).g = 0.852E-02 g.g = 0.863E-02 gl.gl = 0.109E-01 g(Force) = 0.858E-02 g(Stress)= 0.471E-04 ortho = 0.150E-04 gamma = 0.77980 trial = 0.24869 opt step = 0.54382 (harmonic = 0.54382) maximal distance =0.00704502 next E = -676.986327 (d E = -0.00235) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1212935E-02 (-0.1011349E+00) number of electron 560.0000014 magnetization augmentation part 35.1399107 magnetization free energy = -0.676984434863E+03 energy without entropy= -0.676984434863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2028500E-02 (-0.2260713E-02) number of electron 560.0000014 magnetization augmentation part 35.1407855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 0.9286 free energy = -0.676986463363E+03 energy without entropy= -0.676986463363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1192301E-03 (-0.3472495E-04) number of electron 560.0000014 magnetization augmentation part 35.1420970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 1.0779 1.8419 free energy = -0.676986344133E+03 energy without entropy= -0.676986344133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.2038601E-04 (-0.2735115E-04) number of electron 560.0000014 magnetization augmentation part 35.1424409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.2556 1.0207 1.0207 free energy = -0.676986323747E+03 energy without entropy= -0.676986323747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.2874382E-05 (-0.4773611E-05) number of electron 560.0000014 magnetization augmentation part 35.1424409 magnetization free energy = -0.676986326621E+03 energy without entropy= -0.676986326621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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10276.32573 0.06501 0.00434 -46.00763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.4400551 0.5114217 0.0059267 0.0000000 0.0000000 -0.0550229 in kB 0.4390417 0.5102439 0.0059130 0.0000000 0.0000000 -0.0548962 external PRESSURE = 0.3183995 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1605.88 direct lattice vectors reciprocal lattice vectors 20.170955145 0.000000000 -0.083164151 0.049594454 -0.061329421 0.004418949 10.085477572 8.152694021 -0.041582075 0.000000000 0.122658841 0.000000000 -0.870421830 0.000000000 9.768859440 0.000422207 0.000000000 0.102403715 length of vectors 20.171126586 12.968616223 9.807560804 0.078996422 0.122658841 0.102404585 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.98784 -0.00000 0.52240 -0.009986 -0.000000 -0.001165 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9863266210 eV energy without entropy= -676.9863266210 energy(sigma->0) = -676.98632662 d Force = 0.6945094E-03[ 0.907E-05, 0.138E-02] d Energy = 0.6764838E-03 0.180E-04 d Force =-0.2532357E+00[-0.255E+00,-0.251E+00] d Ewald = 0.5214978E+00-0.775E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.9167777E-04 (-0.6384652E-01) number of electron 560.0000011 magnetization augmentation part 35.1438224 magnetization free energy = -0.676986415424E+03 energy without entropy= -0.676986415424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1233786E-02 (-0.1384534E-02) number of electron 560.0000011 magnetization augmentation part 35.1417676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9973 0.9973 free energy = -0.676987649211E+03 energy without entropy= -0.676987649211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.8878710E-04 (-0.2162288E-04) number of electron 560.0000011 magnetization augmentation part 35.1412339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0501 1.9102 free energy = -0.676987560423E+03 energy without entropy= -0.676987560423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1875788E-04 (-0.1577750E-04) number of electron 560.0000011 magnetization augmentation part 35.1414390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.2127 1.0094 1.0094 free energy = -0.676987541666E+03 energy without entropy= -0.676987541666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) :-0.1166569E-05 (-0.2736374E-05) number of electron 560.0000011 magnetization augmentation part 35.1414390 magnetization free energy = -0.676987542832E+03 energy without entropy= -0.676987542832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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10276.28456 0.06504 0.00433 -46.01470 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.4507266 0.2785953 -0.0017821 0.0000000 0.0000000 -0.1290695 in kB 0.4496633 0.2779381 -0.0017779 0.0000000 0.0000000 -0.1287650 external PRESSURE = 0.2419412 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1605.97 direct lattice vectors reciprocal lattice vectors 20.172672520 0.000000000 -0.082696782 0.049590125 -0.061330114 0.004417882 10.086336260 8.152601839 -0.041348391 0.000000000 0.122660228 0.000000000 -0.870270389 0.000000000 9.768666143 0.000419806 0.000000000 0.102405521 length of vectors 20.172842025 12.969225327 9.807354830 0.078994183 0.122660228 0.102406381 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.004027 6.98858 -0.00000 0.52343 -0.010104 -0.000000 -0.004027 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9875428321 eV energy without entropy= -676.9875428321 energy(sigma->0) = -676.98754283 d Force = 0.1180632E-02[ 0.685E-03, 0.168E-02] d Energy = 0.1216211E-02-0.356E-04 d Force = 0.1883782E+01[ 0.188E+01, 0.189E+01] d Ewald = 0.1719779E+01 0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001216 1 .order -0.001210 -0.001705 -0.000715 (g-gl).g = 0.588E-02 g.g = 0.560E-02 gl.gl = 0.863E-02 g(Force) = 0.543E-02 g(Stress)= 0.171E-03 ortho =-0.820E-04 gamma = 0.68114 trial = 0.30772 opt step = 0.52981 (harmonic = 0.52981) maximal distance =0.00419021 next E = -676.987794 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3219345E-03 (-0.3327668E-01) number of electron 560.0000008 magnetization augmentation part 35.1427204 magnetization free energy = -0.676987219731E+03 energy without entropy= -0.676987219731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.6443802E-03 (-0.7225538E-03) number of electron 560.0000008 magnetization augmentation part 35.1413170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 1.0021 free energy = -0.676987864111E+03 energy without entropy= -0.676987864111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.4686775E-04 (-0.1115078E-04) number of electron 560.0000008 magnetization augmentation part 35.1409997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 1.0474 1.9236 free energy = -0.676987817244E+03 energy without entropy= -0.676987817244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1003312E-04 (-0.8266686E-05) number of electron 560.0000008 magnetization augmentation part 35.1411672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.2266 1.0113 1.0113 free energy = -0.676987807210E+03 energy without entropy= -0.676987807210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4030 total energy-change (2. order) :-0.3971654E-06 (-0.1415603E-05) number of electron 560.0000008 magnetization augmentation part 35.1411672 magnetization free energy = -0.676987807608E+03 energy without entropy= -0.676987807608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8931 2 -35.8931 3 -35.4229 4 -35.4229 5 -35.4722 6 -35.4722 7 -35.4722 8 -35.4722 9 -39.6425 10 -40.3912 11 -39.4870 12 -39.4870 13 -39.3408 14 -39.3408 15 -39.3408 16 -39.3408 17 -95.2325 18 -95.2325 19 -95.2325 20 -95.2325 21 -95.1074 22 -95.1074 23 -95.1074 24 -95.1074 25 -94.2793 26 -94.2793 27 -94.3274 28 -94.3274 29 -93.4922 30 -93.4922 31 -93.4922 32 -93.4922 33 -74.6700 34 -74.6700 35 -74.6700 36 -74.6700 37 -74.6450 38 -74.6450 39 -74.6450 40 -74.6450 41 -74.7461 42 -74.7461 43 -74.7461 44 -74.7461 45 -74.8793 46 -74.8793 47 -74.8793 48 -74.8793 49 -74.8330 50 -74.8330 51 -74.8330 52 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0.875E-06 0.807E+02 0.871E+01 0.380E-12 -.889E+02 0.553E-01 -.847E-21 0.814E+01 -.129E-03 0.391E-07 -.659E-04 ----------------------------------------------------------------------------------------------- -.146E-09 -.778E-10 0.177E-09 -.403E-12 -.216E-12 -.412E-12 0.364E-13 0.999E-14 -.107E-13 -.207E-10 0.855E-11 0.149E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48384 -0.00000 3.97757 -0.014866 -0.000000 -0.008804 5.81991 -0.00000 5.70859 0.014866 -0.000000 0.008804 3.08935 -0.00000 9.30801 -0.008658 -0.000000 0.010546 16.21440 -0.00000 0.37816 0.008658 -0.000000 -0.010546 23.26001 4.94570 8.16082 -0.002630 -0.005696 0.009906 16.21765 4.94570 1.44299 0.002630 -0.005696 -0.009906 6.13069 3.20683 1.48417 0.002630 0.005696 -0.009906 13.17306 3.20683 8.20200 -0.002630 0.005696 0.009906 9.65188 -0.00000 4.84308 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.60840 4.07627 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3.22995 2.69293 -0.019906 -0.003458 -0.004940 16.37157 3.22995 6.91087 0.019906 -0.003458 0.004940 6.28462 4.92258 6.95205 0.019906 0.003458 0.004940 13.01913 4.92258 2.73411 -0.019906 0.003458 -0.004940 13.20434 -0.00000 7.82829 0.024863 -0.000000 -0.015648 6.09941 -0.00000 1.85787 -0.024863 -0.000000 0.015648 12.31464 -0.00000 9.16199 0.010224 -0.000000 0.006184 6.98911 -0.00000 0.52417 -0.010224 -0.000000 -0.006184 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9878076076 eV energy without entropy= -676.9878076076 energy(sigma->0) = -676.98780761 d Force = 0.2361012E-03[-0.224E-04, 0.495E-03] d Energy = 0.2647755E-03-0.287E-04 d Force = 0.1357714E+01[ 0.136E+01, 0.136E+01] d Ewald = 0.1239334E+01 0.118E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1333925E-03 (-0.7551757E-01) number of electron 560.0000004 magnetization augmentation part 35.1439059 magnetization free energy = -0.676987940603E+03 energy without entropy= -0.676987940603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1438539E-02 (-0.1646459E-02) number of electron 560.0000004 magnetization augmentation part 35.1398624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 0.9741 free energy = -0.676989379142E+03 energy without entropy= -0.676989379142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.9546817E-04 (-0.2618124E-04) number of electron 560.0000004 magnetization augmentation part 35.1381851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 1.0640 1.9638 free energy = -0.676989283673E+03 energy without entropy= -0.676989283673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1543051E-04 (-0.1965637E-04) number of electron 560.0000004 magnetization augmentation part 35.1384919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.3062 1.0522 1.0522 free energy = -0.676989268243E+03 energy without entropy= -0.676989268243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) :-0.1013213E-05 (-0.3416862E-05) number of electron 560.0000004 magnetization augmentation part 35.1384919 magnetization free energy = -0.676989269256E+03 energy without entropy= -0.676989269256E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8930 2 -35.8930 3 -35.4223 4 -35.4223 5 -35.4729 6 -35.4729 7 -35.4729 8 -35.4729 9 -39.6443 10 -40.3941 11 -39.4841 12 -39.4841 13 -39.3430 14 -39.3430 15 -39.3430 16 -39.3430 17 -95.2334 18 -95.2334 19 -95.2334 20 -95.2334 21 -95.1101 22 -95.1101 23 -95.1101 24 -95.1101 25 -94.2811 26 -94.2811 27 -94.3259 28 -94.3259 29 -93.4921 30 -93.4921 31 -93.4921 32 -93.4921 33 -74.6736 34 -74.6736 35 -74.6736 36 -74.6736 37 -74.6500 38 -74.6500 39 -74.6500 40 -74.6500 41 -74.7443 42 -74.7443 43 -74.7443 44 -74.7443 45 -74.8813 46 -74.8813 47 -74.8813 48 -74.8813 49 -74.8362 50 -74.8362 51 -74.8362 52 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3.22899 2.69479 -0.017469 -0.004987 -0.003550 16.37462 3.22899 6.90890 0.017469 -0.004987 0.003550 6.28619 4.92356 6.95006 0.017469 0.004987 0.003550 13.02040 4.92356 2.73595 -0.017469 0.004987 -0.003550 13.20670 -0.00000 7.82706 -0.007211 -0.000000 -0.003626 6.09989 -0.00000 1.85896 0.007211 -0.000000 0.003626 12.31648 -0.00000 9.16101 0.011110 -0.000000 0.002206 6.99011 -0.00000 0.52501 -0.011110 -0.000000 -0.002206 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9892692561 eV energy without entropy= -676.9892692561 energy(sigma->0) = -676.98926926 d Force = 0.1419826E-02[ 0.100E-02, 0.183E-02] d Energy = 0.1461648E-02-0.418E-04 d Force = 0.3312016E+01[ 0.331E+01, 0.331E+01] d Ewald = 0.2737435E+01 0.575E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001462 1 .order -0.001447 -0.001901 -0.000994 (g-gl).g = 0.548E-02 g.g = 0.572E-02 gl.gl = 0.560E-02 g(Force) = 0.561E-02 g(Stress)= 0.106E-03 ortho =-0.763E-05 gamma = 0.97989 trial = 0.33299 opt step = 0.69821 (harmonic = 0.69821) maximal distance =0.00599099 next E = -676.989800 (d E = -0.00199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1068972E-02 (-0.9082272E-01) number of electron 560.0000000 magnetization augmentation part 35.1417980 magnetization free energy = -0.676988199271E+03 energy without entropy= -0.676988199271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.1735043E-02 (-0.1983184E-02) number of electron 560.0000000 magnetization augmentation part 35.1374462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 free energy = -0.676989934314E+03 energy without entropy= -0.676989934314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1139320E-03 (-0.3146535E-04) number of electron 560.0000000 magnetization augmentation part 35.1356245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 1.0629 1.9651 free energy = -0.676989820382E+03 energy without entropy= -0.676989820382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1918151E-04 (-0.2315477E-04) number of electron 560.0000000 magnetization augmentation part 35.1359570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.3171 1.0507 1.0507 free energy = -0.676989801201E+03 energy without entropy= -0.676989801201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.1271626E-05 (-0.4148588E-05) number of electron 560.0000000 magnetization augmentation part 35.1359570 magnetization free energy = -0.676989802472E+03 energy without entropy= -0.676989802472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8926 2 -35.8926 3 -35.4217 4 -35.4217 5 -35.4731 6 -35.4731 7 -35.4731 8 -35.4731 9 -39.6471 10 -40.3985 11 -39.4802 12 -39.4802 13 -39.3459 14 -39.3459 15 -39.3459 16 -39.3459 17 -95.2342 18 -95.2342 19 -95.2342 20 -95.2342 21 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-0.6492362 -0.0771160 -0.0321027 0.0000000 0.0000000 0.1210918 external PRESSURE = -0.2528183 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.47 direct lattice vectors reciprocal lattice vectors 20.180093593 0.000000000 -0.082280804 0.049571794 -0.061330295 0.004417107 10.090046797 8.152577831 -0.041140402 0.000000000 0.122660589 0.000000000 -0.870391270 0.000000000 9.768125631 0.000417563 0.000000000 0.102410993 length of vectors 20.180261335 12.972095520 9.806827178 0.078982774 0.122660589 0.102411844 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 -.291E-05 0.665E+02 0.132E+03 0.566E-11 -.666E+02 0.111E+01 0.000E+00 0.103E+00 -.456E-02 -.119E-05 -.326E-02 0.133E+03 0.291E-05 -.665E+02 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6.76019 3.21778 -0.017075 -0.002297 0.005368 9.09649 6.76019 6.46806 0.017075 -0.002297 -0.005368 3.89405 2.05844 3.20645 -0.005841 -0.007230 0.001878 15.41565 2.05844 6.47939 0.005841 -0.007230 -0.001878 25.50570 6.09414 6.43825 0.005841 0.007230 -0.001878 13.98410 6.09414 3.16531 -0.005841 0.007230 0.001878 23.11184 3.22794 2.69683 -0.014527 -0.006651 -0.001902 16.37796 3.22794 6.90674 0.014527 -0.006651 0.001902 6.28791 4.92464 6.94788 0.014527 0.006651 0.001902 13.02179 4.92464 2.73797 -0.014527 0.006651 -0.001902 13.20930 -0.00000 7.82570 -0.042091 0.000000 0.009394 6.10040 -0.00000 1.86014 0.042091 0.000000 -0.009394 12.31850 -0.00000 9.15993 0.012079 0.000000 -0.002094 6.99120 -0.00000 0.52592 -0.012079 0.000000 0.002094 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9898024724 eV energy without entropy= -676.9898024724 energy(sigma->0) = -676.98980247 d Force = 0.5900982E-03[ 0.783E-04, 0.110E-02] d Energy = 0.5332164E-03 0.569E-04 d Force = 0.3629470E+01[ 0.363E+01, 0.363E+01] d Ewald = 0.2998760E+01 0.631E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7522306E-03 (-0.1054732E+00) number of electron 559.9999998 magnetization augmentation part 35.1396862 magnetization free energy = -0.676989048970E+03 energy without entropy= -0.676989048970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2076833E-02 (-0.2308229E-02) number of electron 559.9999998 magnetization augmentation part 35.1379408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 1.0002 free energy = -0.676991125804E+03 energy without entropy= -0.676991125804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5797 total energy-change (2. order) : 0.1134022E-03 (-0.3389460E-04) number of electron 559.9999998 magnetization augmentation part 35.1376732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 1.0812 1.8520 free energy = -0.676991012401E+03 energy without entropy= -0.676991012401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1607770E-04 (-0.2433152E-04) number of electron 559.9999998 magnetization augmentation part 35.1380574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.2491 1.0546 1.0546 free energy = -0.676990996324E+03 energy without entropy= -0.676990996324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.2228982E-05 (-0.3982690E-05) number of electron 559.9999998 magnetization augmentation part 35.1380574 magnetization free energy = -0.676990998553E+03 energy without entropy= -0.676990998553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8934 2 -35.8934 3 -35.4237 4 -35.4237 5 -35.4743 6 -35.4743 7 -35.4743 8 -35.4743 9 -39.6479 10 -40.4039 11 -39.4803 12 -39.4803 13 -39.3426 14 -39.3426 15 -39.3426 16 -39.3426 17 -95.2308 18 -95.2308 19 -95.2308 20 -95.2308 21 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-0.4008465 -0.0522186 -0.0797448 0.0000000 0.0000000 0.0051914 external PRESSURE = -0.1776033 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.52 direct lattice vectors reciprocal lattice vectors 20.181509524 0.000000000 -0.081867994 0.049568222 -0.061330833 0.004416219 10.090754762 8.152506207 -0.040933997 0.000000000 0.122661667 0.000000000 -0.870253679 0.000000000 9.767842051 0.000415450 0.000000000 0.102413772 length of vectors 20.181675575 12.972600538 9.806532507 0.078980901 0.122661667 0.102414614 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 -.152E-05 0.664E+02 0.132E+03 0.127E-10 -.665E+02 0.112E+01 -.339E-20 0.106E+00 -.421E-03 -.135E-05 -.432E-02 0.133E+03 0.152E-05 -.664E+02 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0.004693 10.21266 6.76047 3.21901 -0.020883 -0.001205 0.004693 9.09860 6.76047 6.46697 0.020883 -0.001205 -0.004693 3.89328 2.05638 3.20768 -0.006819 0.009629 0.003942 15.41798 2.05638 6.47829 0.006819 0.009629 -0.003942 25.50873 6.09613 6.43736 0.006819 -0.009629 -0.003942 13.98403 6.09613 3.16675 -0.006819 -0.009629 0.003942 23.11250 3.22666 2.69933 -0.009140 -0.007521 0.002832 16.38027 3.22666 6.90477 0.009140 -0.007521 -0.002832 6.28951 4.92584 6.94571 0.009140 0.007521 -0.002832 13.02174 4.92584 2.74027 -0.009140 0.007521 0.002832 13.21005 -0.00000 7.82466 0.000386 -0.000000 -0.004880 6.10121 -0.00000 1.86131 -0.000386 -0.000000 0.004880 12.31982 -0.00000 9.15893 0.014728 -0.000000 -0.016826 6.99143 -0.00000 0.52705 -0.014728 -0.000000 0.016826 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9909985526 eV energy without entropy= -676.9909985526 energy(sigma->0) = -676.99099855 d Force = 0.1236972E-02[ 0.379E-03, 0.210E-02] d Energy = 0.1196080E-02 0.409E-04 d Force = 0.6145757E+00[ 0.614E+00, 0.615E+00] d Ewald = 0.5696527E+00 0.449E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001196 1 .order -0.001205 -0.002056 -0.000353 (g-gl).g = 0.540E-02 g.g = 0.513E-02 gl.gl = 0.572E-02 g(Force) = 0.496E-02 g(Stress)= 0.171E-03 ortho =-0.686E-04 gamma = 0.94465 trial = 0.40603 opt step = 0.49025 (harmonic = 0.49025) maximal distance =0.00452547 next E = -676.991044 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) : 0.4941178E-04 (-0.4535558E-02) number of electron 559.9999997 magnetization augmentation part 35.1385782 magnetization free energy = -0.676990946912E+03 energy without entropy= -0.676990946912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.9170905E-04 (-0.1013269E-03) number of electron 559.9999997 magnetization augmentation part 35.1381880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 1.0274 free energy = -0.676991038621E+03 energy without entropy= -0.676991038621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4317764E-05 (-0.1289856E-05) number of electron 559.9999997 magnetization augmentation part 35.1381880 magnetization free energy = -0.676991034303E+03 energy without entropy= -0.676991034303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8937 2 -35.8937 3 -35.4244 4 -35.4244 5 -35.4747 6 -35.4747 7 -35.4747 8 -35.4747 9 -39.6478 10 -40.4048 11 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------------------------------------------------------------------------------------- Total -0.3317946 -0.0414109 -0.0887271 0.0000000 0.0000000 -0.0122322 in kB -0.3308952 -0.0412986 -0.0884865 0.0000000 0.0000000 -0.0121990 external PRESSURE = -0.1535601 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.53 direct lattice vectors reciprocal lattice vectors 20.181803203 0.000000000 -0.081782373 0.049567481 -0.061330945 0.004416035 10.090901601 8.152491351 -0.040891187 0.000000000 0.122661890 0.000000000 -0.870225142 0.000000000 9.767783234 0.000415012 0.000000000 0.102414348 length of vectors 20.181968905 12.972705286 9.806471389 0.078980513 0.122661890 0.102415189 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.00000 0.52728 -0.015288 0.000000 0.019477 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9910343032 eV energy without entropy= -676.9910343032 energy(sigma->0) = -676.99103430 d Force = 0.4160494E-04[ 0.469E-05, 0.785E-04] d Energy = 0.3575053E-04 0.585E-05 d Force = 0.1273903E+00[ 0.127E+00, 0.127E+00] d Ewald = 0.1180815E+00 0.931E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3723676E-03 (-0.8462171E-01) number of electron 559.9999997 magnetization augmentation part 35.1391454 magnetization free energy = -0.676990666253E+03 energy without entropy= -0.676990666253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.1587125E-02 (-0.1777426E-02) number of electron 559.9999997 magnetization augmentation part 35.1391763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 0.9558 free energy = -0.676992253378E+03 energy without entropy= -0.676992253378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.1050625E-03 (-0.2865996E-04) number of electron 559.9999997 magnetization augmentation part 35.1403376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 1.0324 2.0979 free energy = -0.676992148316E+03 energy without entropy= -0.676992148316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1918347E-04 (-0.2291931E-04) number of electron 559.9999997 magnetization augmentation part 35.1409342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 2.3416 0.9961 0.9961 free energy = -0.676992129132E+03 energy without entropy= -0.676992129132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) :-0.2054665E-05 (-0.4423815E-05) number of electron 559.9999997 magnetization augmentation part 35.1409342 magnetization free energy = -0.676992131187E+03 energy without entropy= -0.676992131187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-0.00000 0.52856 -0.017556 0.000000 -0.006691 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9921311871 eV energy without entropy= -676.9921311871 energy(sigma->0) = -676.99213119 d Force = 0.1098091E-02[ 0.447E-03, 0.175E-02] d Energy = 0.1096884E-02 0.121E-05 d Force =-0.1423568E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1056885E+01-0.367E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001097 1 .order -0.001094 -0.001751 -0.000437 (g-gl).g = 0.396E-02 g.g = 0.414E-02 gl.gl = 0.513E-02 g(Force) = 0.409E-02 g(Stress)= 0.445E-04 ortho = 0.386E-05 gamma = 0.77270 trial = 0.42288 opt step = 0.56370 (harmonic = 0.56370) maximal distance =0.00419761 next E = -676.992201 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9930715E-04 (-0.9426950E-02) number of electron 559.9999998 magnetization augmentation part 35.1408234 magnetization free energy = -0.676992029825E+03 energy without entropy= -0.676992029825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1854340E-03 (-0.2043767E-03) number of electron 559.9999998 magnetization augmentation part 35.1407547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.676992215259E+03 energy without entropy= -0.676992215259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5363 total energy-change (2. order) : 0.1044243E-04 (-0.3090553E-05) number of electron 559.9999998 magnetization augmentation part 35.1411597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 1.0192 2.1357 free energy = -0.676992204817E+03 energy without entropy= -0.676992204817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4495 total energy-change (2. order) : 0.1720822E-05 (-0.2366187E-05) number of electron 559.9999998 magnetization augmentation part 35.1411597 magnetization free energy = -0.676992203096E+03 energy without entropy= -0.676992203096E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8908 2 -35.8908 3 -35.4220 4 -35.4220 5 -35.4760 6 -35.4760 7 -35.4760 8 -35.4760 9 -39.6384 10 -40.4034 11 -39.4788 12 -39.4788 13 -39.3450 14 -39.3450 15 -39.3450 16 -39.3450 17 -95.2238 18 -95.2238 19 -95.2238 20 -95.2238 21 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0.0290889 0.0509957 0.2073857 0.0000000 0.0000000 -0.1877656 external PRESSURE = 0.0958234 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.44 direct lattice vectors reciprocal lattice vectors 20.181921727 0.000000000 -0.081389635 0.049567101 -0.061332054 0.004415290 10.090960863 8.152343896 -0.040694817 0.000000000 0.122664109 0.000000000 -0.870042133 0.000000000 9.767299972 0.000413036 0.000000000 0.102419232 length of vectors 20.182085840 12.972658101 9.805973794 0.078981094 0.122664109 0.102420065 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 0.465E-06 0.663E+02 0.132E+03 0.819E-11 -.664E+02 0.112E+01 0.000E+00 0.110E+00 -.509E-03 -.998E-06 -.215E-02 0.133E+03 -.465E-06 -.663E+02 -.132E+03 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10.21065 6.76075 3.22062 -0.011938 0.004083 0.004551 9.10123 6.76075 6.46529 0.011938 0.004083 -0.004551 3.89182 2.05408 3.20929 -0.005073 0.004838 0.003699 15.42006 2.05408 6.47662 0.005073 0.004838 -0.003699 25.51102 6.09826 6.43592 0.005073 -0.004838 -0.003699 13.98278 6.09826 3.16860 -0.005073 -0.004838 0.003699 23.11150 3.22480 2.70254 -0.006723 -0.007964 0.004535 16.38230 3.22480 6.90199 0.006723 -0.007964 -0.004535 6.29134 4.92755 6.94268 0.006723 0.007964 -0.004535 13.02054 4.92755 2.74323 -0.006723 0.007964 0.004535 13.21031 -0.00000 7.82295 0.036608 -0.000000 -0.016813 6.10157 -0.00000 1.86296 -0.036608 -0.000000 0.016813 12.32104 -0.00000 9.15692 0.018402 -0.000000 0.015737 6.99083 -0.00000 0.52899 -0.018402 -0.000000 -0.015737 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9922030959 eV energy without entropy= -676.9922030959 energy(sigma->0) = -676.99220310 d Force = 0.6426352E-04[-0.204E-04, 0.149E-03] d Energy = 0.7190889E-04-0.765E-05 d Force =-0.4744521E+00[-0.475E+00,-0.474E+00] d Ewald =-0.3523668E+00-0.122E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7622324E-04 (-0.4598775E-01) number of electron 559.9999999 magnetization augmentation part 35.1407905 magnetization free energy = -0.676992128594E+03 energy without entropy= -0.676992128594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.8926005E-03 (-0.1008568E-02) number of electron 559.9999999 magnetization augmentation part 35.1400709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.676993021194E+03 energy without entropy= -0.676993021194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5921 total energy-change (2. order) : 0.5708682E-04 (-0.1740171E-04) number of electron 559.9999999 magnetization augmentation part 35.1397677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.1026 1.6886 free energy = -0.676992964107E+03 energy without entropy= -0.676992964107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) : 0.1393644E-04 (-0.1034044E-04) number of electron 559.9999999 magnetization augmentation part 35.1397862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 2.1822 1.0086 1.0086 free energy = -0.676992950171E+03 energy without entropy= -0.676992950171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4712 total energy-change (2. order) :-0.4668327E-06 (-0.1837446E-05) number of electron 559.9999999 magnetization augmentation part 35.1397862 magnetization free energy = -0.676992950638E+03 energy without entropy= -0.676992950638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8885 2 -35.8885 3 -35.4215 4 -35.4215 5 -35.4747 6 -35.4747 7 -35.4747 8 -35.4747 9 -39.6399 10 -40.4069 11 -39.4732 12 -39.4732 13 -39.3476 14 -39.3476 15 -39.3476 16 -39.3476 17 -95.2231 18 -95.2231 19 -95.2231 20 -95.2231 21 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-0.1434224 0.1419187 0.0795754 0.0000000 0.0000000 -0.0448654 external PRESSURE = 0.0260239 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.46 direct lattice vectors reciprocal lattice vectors 20.182084962 0.000000000 -0.081822531 0.049566799 -0.061332111 0.004416309 10.091042481 8.152336358 -0.040911266 0.000000000 0.122664222 0.000000000 -0.870258217 0.000000000 9.767413976 0.000415226 0.000000000 0.102418240 length of vectors 20.182250824 12.972717533 9.806106523 0.078981006 0.122664222 0.102419082 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 0.138E-05 0.662E+02 0.132E+03 -.537E-11 -.663E+02 0.112E+01 0.000E+00 0.111E+00 -.430E-02 -.103E-05 -.305E-02 0.133E+03 -.138E-05 -.662E+02 -.132E+03 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6.76101 3.22121 -0.011421 -0.003342 0.002853 9.10248 6.76101 6.46438 0.011421 -0.003342 -0.002853 3.89095 2.05322 3.21008 -0.003417 -0.002216 0.003164 15.42088 2.05322 6.47551 0.003417 -0.002216 -0.003164 25.51192 6.09911 6.43460 0.003417 0.002216 -0.003164 13.98199 6.09911 3.16917 -0.003417 0.002216 0.003164 23.11079 3.22381 2.70340 -0.012872 -0.006446 -0.000574 16.38312 3.22381 6.90036 0.012872 -0.006446 0.000574 6.29207 4.92852 6.94128 0.012872 0.006446 0.000574 13.01975 4.92852 2.74432 -0.012872 0.006446 -0.000574 13.21099 -0.00000 7.82165 -0.014015 0.000000 -0.000165 6.10084 -0.00000 1.86394 0.014015 0.000000 0.000165 12.32172 -0.00000 9.15625 0.014885 0.000000 0.012269 6.99011 -0.00000 0.52934 -0.014885 0.000000 -0.012269 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9929506376 eV energy without entropy= -676.9929506376 energy(sigma->0) = -676.99295064 d Force = 0.7064030E-03[ 0.280E-03, 0.113E-02] d Energy = 0.7475416E-03-0.411E-04 d Force = 0.1444512E+01[ 0.144E+01, 0.144E+01] d Ewald = 0.1319006E+01 0.126E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000748 1 .order -0.000712 -0.001143 -0.000281 (g-gl).g = 0.271E-02 g.g = 0.265E-02 gl.gl = 0.414E-02 g(Force) = 0.261E-02 g(Stress)= 0.436E-04 ortho =-0.177E-03 gamma = 0.65525 trial = 0.45104 opt step = 0.59817 (harmonic = 0.59817) maximal distance =0.00326199 next E = -676.992961 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4248342E-04 (-0.4890310E-02) number of electron 559.9999999 magnetization augmentation part 35.1396782 magnetization free energy = -0.676992907687E+03 energy without entropy= -0.676992907687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.9617556E-04 (-0.1087361E-03) number of electron 559.9999999 magnetization augmentation part 35.1394836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.676993003863E+03 energy without entropy= -0.676993003863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4216 total energy-change (2. order) : 0.6160721E-05 (-0.1636307E-05) number of electron 559.9999999 magnetization augmentation part 35.1394836 magnetization free energy = -0.676992997702E+03 energy without entropy= -0.676992997702E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8878 2 -35.8878 3 -35.4214 4 -35.4214 5 -35.4743 6 -35.4743 7 -35.4743 8 -35.4743 9 -39.6404 10 -40.4081 11 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0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.014 0.021 0.000 0.013 -0.015 0.000 0.000 -0.001 -0.000 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1074.86013 1074.86013 1074.86013 Ewald -4809.19678 -7903.01626 -7423.94263 0.00000 0.00000 512.48132 Hartree 6118.86123 4044.68690 4480.02489 0.00001 -0.00013 306.93930 E(xc) -2504.66275 -2510.06473 -2509.11046 0.00017 0.00001 1.72581 Local -9438.90513 -4513.65559 -5370.15341 0.00125 0.00016 -769.54906 n-local -687.35581 -696.13004 -691.89363 0.00139 0.00205 -1.56452 augment 153.28581 168.41875 164.66561 -0.00086 0.00002 -2.59670 Kinetic 10092.92914 10335.05957 10275.59085 0.06504 0.00428 -47.45203 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.1841703 0.1587342 0.0413515 0.0000000 0.0000000 -0.0158707 in kB -0.1836779 0.1583098 0.0412410 0.0000000 0.0000000 -0.0158283 external PRESSURE = 0.0052910 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1606.47 direct lattice vectors reciprocal lattice vectors 20.182138212 0.000000000 -0.081963748 0.049566701 -0.061332130 0.004416641 10.091069106 8.152333899 -0.040981874 0.000000000 0.122664259 0.000000000 -0.870328707 0.000000000 9.767451165 0.000415940 0.000000000 0.102417917 length of vectors 20.182304647 12.972736921 9.806149822 0.078980977 0.122664259 0.102418762 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9929977022 eV energy without entropy= -676.9929977022 energy(sigma->0) = -676.99299770 d Force = 0.4635351E-04[ 0.143E-05, 0.913E-04] d Energy = 0.4706458E-04-0.711E-06 d Force = 0.4713046E+00[ 0.471E+00, 0.471E+00] d Ewald = 0.4303378E+00 0.410E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1069504E-04 (-0.3894693E-01) number of electron 560.0000001 magnetization augmentation part 35.1393791 magnetization free energy = -0.676993014558E+03 energy without entropy= -0.676993014558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.7551890E-03 (-0.8527413E-03) number of electron 560.0000001 magnetization augmentation part 35.1392901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.676993769747E+03 energy without entropy= -0.676993769747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) : 0.4355037E-04 (-0.1429770E-04) number of electron 560.0000001 magnetization augmentation part 35.1383982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 1.0785 1.8920 free energy = -0.676993726197E+03 energy without entropy= -0.676993726197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5270 total energy-change (2. order) : 0.5718633E-05 (-0.9458252E-05) number of electron 560.0000001 magnetization augmentation part 35.1383982 magnetization free energy = -0.676993720478E+03 energy without entropy= -0.676993720478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8872 2 -35.8872 3 -35.4215 4 -35.4215 5 -35.4742 6 -35.4742 7 -35.4742 8 -35.4742 9 -39.6423 10 -40.4092 11 -39.4701 12 -39.4701 13 -39.3479 14 -39.3479 15 -39.3479 16 -39.3479 17 -95.2237 18 -95.2237 19 -95.2237 20 -95.2237 21 -95.1185 22 -95.1185 23 -95.1185 24 -95.1185 25 -94.2864 26 -94.2864 27 -94.3193 28 -94.3193 29 -93.4960 30 -93.4960 31 -93.4960 32 -93.4960 33 -74.6795 34 -74.6795 35 -74.6795 36 -74.6795 37 -74.6461 38 -74.6461 39 -74.6461 40 -74.6461 41 -74.7298 42 -74.7298 43 -74.7298 44 -74.7298 45 -74.8758 46 -74.8758 47 -74.8758 48 -74.8758 49 -74.8485 50 -74.8485 51 -74.8485 52 -74.8485 53 -74.7239 54 -74.7239 55 -74.7239 56 -74.7239 57 -74.7690 58 -74.7690 59 -74.7690 60 -74.7690 61 -74.4159 62 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----------------------------------------------------------------------------------------------- -.109E-09 -.560E-10 0.301E-09 -.512E-12 -.137E-11 0.185E-12 -.275E-13 0.124E-13 -.107E-13 -.205E-10 -.278E-10 -.879E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48237 -0.00000 3.97104 -0.005034 -0.000000 -0.002872 5.82890 -0.00000 5.71418 0.005034 -0.000000 0.002872 3.09156 -0.00000 9.31518 -0.005838 -0.000000 0.003228 16.21970 -0.00000 0.37005 0.005838 -0.000000 -0.003228 23.27329 4.94372 8.16147 -0.003929 -0.003739 -0.002002 16.21975 4.94372 1.44137 0.003929 -0.003739 0.002002 6.12886 3.20878 1.48256 0.003929 0.003739 0.002002 13.18240 3.20878 8.20266 -0.003929 0.003739 -0.002002 9.65563 -0.00000 4.84261 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.61019 4.07625 4.86321 0.000000 -0.000000 0.000000 14.70108 4.07625 4.82201 0.000000 -0.000000 0.000000 19.99725 3.95340 2.34565 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0.015353 0.004373 0.002557 13.01822 4.92990 2.74556 -0.015353 0.004373 -0.002557 13.21092 -0.00000 7.82020 -0.027153 -0.000000 0.003082 6.10035 -0.00000 1.86502 0.027153 -0.000000 -0.003082 12.32243 -0.00000 9.15567 0.010266 -0.000000 -0.017358 6.98883 -0.00000 0.52955 -0.010266 -0.000000 0.017358 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9937204780 eV energy without entropy= -676.9937204780 energy(sigma->0) = -676.99372048 d Force = 0.6474546E-03[ 0.244E-03, 0.105E-02] d Energy = 0.7227758E-03-0.753E-04 d Force = 0.2525462E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.2322803E+01 0.203E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000723 1 .order -0.000651 -0.001059 -0.000243 (g-gl).g = 0.287E-02 g.g = 0.291E-02 gl.gl = 0.265E-02 g(Force) = 0.289E-02 g(Stress)= 0.228E-04 ortho = 0.855E-05 gamma = 1.08450 trial = 0.36256 opt step = 0.42891 (harmonic = 0.47048) maximal distance =0.00291979 next E = -676.993743 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4588 total energy-change (2. order) :-0.2842612E-04 (-0.1329709E-02) number of electron 560.0000002 magnetization augmentation part 35.1383395 magnetization free energy = -0.676993754623E+03 energy without entropy= -0.676993754623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2564310E-04 (-0.3013377E-04) number of electron 560.0000002 magnetization augmentation part 35.1383592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0379 1.0379 free energy = -0.676993780266E+03 energy without entropy= -0.676993780266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3317 total energy-change (2. order) : 0.1182518E-05 (-0.4932636E-06) number of electron 560.0000002 magnetization augmentation part 35.1383592 magnetization free energy = -0.676993779083E+03 energy without entropy= -0.676993779083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8873 2 -35.8873 3 -35.4217 4 -35.4217 5 -35.4744 6 -35.4744 7 -35.4744 8 -35.4744 9 -39.6426 10 -40.4096 11 -39.4698 12 -39.4698 13 -39.3477 14 -39.3477 15 -39.3477 16 -39.3477 17 -95.2235 18 -95.2235 19 -95.2235 20 -95.2235 21 -95.1184 22 -95.1184 23 -95.1184 24 -95.1184 25 -94.2865 26 -94.2865 27 -94.3191 28 -94.3191 29 -93.4962 30 -93.4962 31 -93.4962 32 -93.4962 33 -74.6783 34 -74.6783 35 -74.6783 36 -74.6783 37 -74.6453 38 -74.6453 39 -74.6453 40 -74.6453 41 -74.7285 42 -74.7285 43 -74.7285 44 -74.7285 45 -74.8766 46 -74.8766 47 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0.003962 23.10884 3.22243 2.70450 -0.015745 -0.004208 -0.002496 16.38404 3.22243 6.89822 0.015745 -0.004208 0.002496 6.29318 4.93010 6.93945 0.015745 0.004208 0.002496 13.01798 4.93010 2.74573 -0.015745 0.004208 -0.002496 13.21087 -0.00000 7.82001 -0.026514 0.000000 0.002609 6.10030 -0.00000 1.86516 0.026514 0.000000 -0.002609 12.32252 -0.00000 9.15560 0.009678 0.000000 -0.022354 6.98864 -0.00000 0.52957 -0.009678 0.000000 0.022354 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9937790833 eV energy without entropy= -676.9937790833 energy(sigma->0) = -676.99377908 d Force = 0.4697394E-04[ 0.493E-04, 0.447E-04] d Energy = 0.5860534E-04-0.116E-04 d Force = 0.4621253E+00[ 0.462E+00, 0.462E+00] d Ewald = 0.4250264E+00 0.371E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4405568E-04 (-0.5200121E-02) number of electron 560.0000003 magnetization augmentation part 35.1381123 magnetization free energy = -0.676993736210E+03 energy without entropy= -0.676993736210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.9950355E-04 (-0.1134210E-03) number of electron 560.0000003 magnetization augmentation part 35.1381079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.676993835714E+03 energy without entropy= -0.676993835714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4247 total energy-change (2. order) : 0.5748421E-05 (-0.1833926E-05) number of electron 560.0000003 magnetization augmentation part 35.1381079 magnetization free energy = -0.676993829965E+03 energy without entropy= -0.676993829965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8874 2 -35.8874 3 -35.4219 4 -35.4219 5 -35.4745 6 -35.4745 7 -35.4745 8 -35.4745 9 -39.6431 10 -40.4097 11 -39.4696 12 -39.4696 13 -39.3473 14 -39.3473 15 -39.3473 16 -39.3473 17 -95.2235 18 -95.2235 19 -95.2235 20 -95.2235 21 -95.1190 22 -95.1190 23 -95.1190 24 -95.1190 25 -94.2866 26 -94.2866 27 -94.3184 28 -94.3184 29 -93.4965 30 -93.4965 31 -93.4965 32 -93.4965 33 -74.6773 34 -74.6773 35 -74.6773 36 -74.6773 37 -74.6438 38 -74.6438 39 -74.6438 40 -74.6438 41 -74.7276 42 -74.7276 43 -74.7276 44 -74.7276 45 -74.8772 46 -74.8772 47 -74.8772 48 -74.8772 49 -74.8495 50 -74.8495 51 -74.8495 52 -74.8495 53 -74.7259 54 -74.7259 55 -74.7259 56 -74.7259 57 -74.7711 58 -74.7711 59 -74.7711 60 -74.7711 61 -74.4187 62 -74.4187 63 -74.4187 64 -74.4187 65 -75.6673 66 -75.6673 67 -75.3434 68 -75.3434 69 -75.5142 70 -75.5142 71 -75.5142 72 -75.5142 73 -75.1131 74 -75.1131 75 -75.1131 76 -75.1131 77 -75.2060 78 -75.2060 79 -75.2060 80 -75.2060 81 -75.4165 82 -75.4165 83 -75.4165 84 -75.4165 85 -75.3830 86 -75.3830 87 -39.1754 88 -39.1754 89 -38.9366 90 -38.9366 91 -38.3501 92 -38.3501 93 -39.4377 94 -39.4377 95 -38.5620 96 -38.5620 97 -38.5620 98 -38.5620 99 -39.1802 100 -39.1803 101 -39.1802 102 -39.1803 103 -38.4706 104 -38.4707 105 -38.4706 106 -38.4707 107 -38.8385 108 -38.8385 109 -38.8385 110 -38.8385 111 -38.9831 112 -38.9830 113 -38.9831 114 -38.9830 115 -38.5489 116 -38.5490 117 -38.5489 118 -38.5490 119 -38.9545 120 -38.9545 121 -38.9545 122 -38.9545 123 -38.6392 124 -38.6392 125 -38.6392 126 -38.6392 127 -38.9363 128 -38.9363 129 -39.0035 130 -39.0035 E-fermi : -0.4407 XC(G=0): -8.2812 alpha+bet : -7.3334 Fermi energy: -0.4406527854 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.015982 0.003618 0.002701 13.01752 4.93049 2.74605 -0.015982 0.003618 -0.002701 13.21076 -0.00000 7.81964 -0.025335 -0.000000 0.001840 6.10020 -0.00000 1.86544 0.025335 0.000000 -0.001840 12.32271 -0.00000 9.15547 0.008378 0.000000 -0.032490 6.98826 -0.00000 0.52961 -0.008378 0.000000 0.032490 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9938299653 eV energy without entropy= -676.9938299653 energy(sigma->0) = -676.99382997 d Force = 0.5100926E-04[ 0.343E-05, 0.986E-04] d Energy = 0.5088197E-04 0.127E-06 d Force = 0.9241765E+00[ 0.924E+00, 0.924E+00] d Ewald = 0.8499745E+00 0.742E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4251918E-04 (-0.3570540E-01) number of electron 560.0000005 magnetization augmentation part 35.1364726 magnetization free energy = -0.676993878233E+03 energy without entropy= -0.676993878233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.6797472E-03 (-0.7799324E-03) number of electron 560.0000005 magnetization augmentation part 35.1382460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.676994557980E+03 energy without entropy= -0.676994557980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5983 total energy-change (2. order) : 0.4301272E-04 (-0.1307278E-04) number of electron 560.0000005 magnetization augmentation part 35.1385690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 1.0462 1.8360 free energy = -0.676994514967E+03 energy without entropy= -0.676994514967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.7948722E-05 (-0.8387958E-05) number of electron 560.0000005 magnetization augmentation part 35.1385690 magnetization free energy = -0.676994507019E+03 energy without entropy= -0.676994507019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8860 2 -35.8860 3 -35.4197 4 -35.4197 5 -35.4746 6 -35.4747 7 -35.4746 8 -35.4747 9 -39.6383 10 -40.4091 11 -39.4677 12 -39.4677 13 -39.3494 14 -39.3494 15 -39.3494 16 -39.3494 17 -95.2248 18 -95.2248 19 -95.2248 20 -95.2248 21 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6.76142 3.22254 0.009660 -0.001486 0.002522 9.10547 6.76142 6.46162 -0.009660 -0.001486 -0.002522 3.88836 2.05098 3.21203 -0.000886 0.002655 0.005244 15.42200 2.05098 6.47213 0.000886 0.002655 -0.005244 25.51261 6.10163 6.43055 0.000886 -0.002655 -0.005244 13.97897 6.10163 3.17045 -0.000886 -0.002655 0.005244 23.10663 3.22118 2.70497 -0.005447 -0.004270 0.003435 16.38496 3.22118 6.89603 0.005447 -0.004270 -0.003435 6.29434 4.93143 6.93761 0.005447 0.004270 -0.003435 13.01601 4.93143 2.74655 -0.005447 0.004270 0.003435 13.20992 -0.00000 7.81822 0.015962 0.000000 -0.010837 6.10044 -0.00000 1.86594 -0.015962 0.000000 0.010837 12.32322 -0.00000 9.15391 0.010106 0.000000 -0.004656 6.98714 -0.00000 0.53024 -0.010106 0.000000 0.004656 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9945070186 eV energy without entropy= -676.9945070186 energy(sigma->0) = -676.99450702 d Force = 0.5984041E-03[ 0.254E-03, 0.943E-03] d Energy = 0.6770533E-03-0.786E-04 d Force = 0.1029179E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.1378199E+01-0.349E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000677 1 .order -0.000615 -0.000961 -0.000269 (g-gl).g = 0.236E-02 g.g = 0.238E-02 gl.gl = 0.291E-02 g(Force) = 0.232E-02 g(Stress)= 0.554E-04 ortho = 0.127E-04 gamma = 0.81000 trial = 0.40237 opt step = 0.49615 (harmonic = 0.55850) maximal distance =0.00285771 next E = -676.994539 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.3261148E-04 (-0.1969647E-02) number of electron 560.0000006 magnetization augmentation part 35.1382182 magnetization free energy = -0.676994547579E+03 energy without entropy= -0.676994547579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.3759562E-04 (-0.4409926E-04) number of electron 560.0000006 magnetization augmentation part 35.1385791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 1.0350 free energy = -0.676994585174E+03 energy without entropy= -0.676994585174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) : 0.2129600E-05 (-0.6866107E-06) number of electron 560.0000006 magnetization augmentation part 35.1385791 magnetization free energy = -0.676994583045E+03 energy without entropy= -0.676994583045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8855 2 -35.8855 3 -35.4188 4 -35.4188 5 -35.4746 6 -35.4746 7 -35.4746 8 -35.4746 9 -39.6371 10 -40.4089 11 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-0.010626 0.000000 -0.001695 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9945830448 eV energy without entropy= -676.9945830448 energy(sigma->0) = -676.99458304 d Force = 0.5914340E-04[ 0.591E-04, 0.591E-04] d Energy = 0.7602622E-04-0.169E-04 d Force = 0.2398832E+00[ 0.240E+00, 0.240E+00] d Ewald = 0.3212085E+00-0.813E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.8414062E-04 (-0.7728736E-02) number of electron 560.0000007 magnetization augmentation part 35.1380069 magnetization free energy = -0.676994501034E+03 energy without entropy= -0.676994501034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1456423E-03 (-0.1679618E-03) number of electron 560.0000007 magnetization augmentation part 35.1387688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 0.9915 free energy = -0.676994646676E+03 energy without entropy= -0.676994646676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5301 total energy-change (2. order) : 0.9170035E-05 (-0.2812892E-05) number of electron 560.0000007 magnetization augmentation part 35.1387688 magnetization free energy = -0.676994637506E+03 energy without entropy= -0.676994637506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8847 2 -35.8847 3 -35.4176 4 -35.4176 5 -35.4744 6 -35.4744 7 -35.4744 8 -35.4744 9 -39.6349 10 -40.4085 11 -39.4666 12 -39.4666 13 -39.3512 14 -39.3512 15 -39.3512 16 -39.3512 17 -95.2251 18 -95.2251 19 -95.2251 20 -95.2251 21 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0.003716 10.20378 6.76135 3.22272 0.020417 0.006259 0.003716 9.10615 6.76135 6.46079 -0.020417 0.006259 -0.003716 3.88774 2.05046 3.21240 -0.000306 0.005011 0.005899 15.42219 2.05046 6.47110 0.000306 0.005011 -0.005899 25.51268 6.10217 6.42933 0.000306 -0.005011 -0.005899 13.97823 6.10217 3.17063 -0.000306 -0.005011 0.005899 23.10545 3.22053 2.70512 0.001694 -0.004667 0.007447 16.38546 3.22053 6.89485 -0.001694 -0.004667 -0.007447 6.29497 4.93209 6.93662 -0.001694 0.004667 -0.007447 13.01496 4.93209 2.74689 0.001694 0.004667 0.007447 13.20933 -0.00000 7.81723 0.044516 -0.000000 -0.019571 6.10060 -0.00000 1.86628 -0.044516 -0.000000 0.019571 12.32357 -0.00000 9.15282 0.011367 -0.000000 0.014771 6.98636 -0.00000 0.53068 -0.011367 -0.000000 -0.014771 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9946375061 eV energy without entropy= -676.9946375061 energy(sigma->0) = -676.99463751 d Force = 0.4865180E-04[-0.210E-04, 0.118E-03] d Energy = 0.5446126E-04-0.581E-05 d Force = 0.4797681E+00[ 0.480E+00, 0.480E+00] d Ewald = 0.6424152E+00-0.163E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.4455412E-04 (-0.3192086E-01) number of electron 560.0000010 magnetization augmentation part 35.1366645 magnetization free energy = -0.676994691230E+03 energy without entropy= -0.676994691230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.5944996E-03 (-0.7114782E-03) number of electron 560.0000010 magnetization augmentation part 35.1392950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 1.0339 free energy = -0.676995285730E+03 energy without entropy= -0.676995285730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.4126966E-04 (-0.1318462E-04) number of electron 560.0000010 magnetization augmentation part 35.1403230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 1.0536 1.8551 free energy = -0.676995244460E+03 energy without entropy= -0.676995244460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.4850517E-05 (-0.7971686E-05) number of electron 560.0000010 magnetization augmentation part 35.1403230 magnetization free energy = -0.676995239610E+03 energy without entropy= -0.676995239610E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8833 2 -35.8833 3 -35.4164 4 -35.4164 5 -35.4737 6 -35.4737 7 -35.4737 8 -35.4737 9 -39.6342 10 -40.4128 11 -39.4615 12 -39.4615 13 -39.3530 14 -39.3530 15 -39.3530 16 -39.3530 17 -95.2260 18 -95.2260 19 -95.2260 20 -95.2260 21 -95.1166 22 -95.1166 23 -95.1166 24 -95.1166 25 -94.2830 26 -94.2830 27 -94.3152 28 -94.3152 29 -93.4938 30 -93.4938 31 -93.4938 32 -93.4938 33 -74.6813 34 -74.6813 35 -74.6813 36 -74.6813 37 -74.6476 38 -74.6476 39 -74.6476 40 -74.6476 41 -74.7330 42 -74.7330 43 -74.7330 44 -74.7330 45 -74.8728 46 -74.8728 47 -74.8728 48 -74.8728 49 -74.8455 50 -74.8455 51 -74.8455 52 -74.8455 53 -74.7263 54 -74.7263 55 -74.7263 56 -74.7263 57 -74.7745 58 -74.7745 59 -74.7745 60 -74.7745 61 -74.4126 62 -74.4126 63 -74.4126 64 -74.4126 65 -75.6609 66 -75.6609 67 -75.3358 68 -75.3358 69 -75.5113 70 -75.5113 71 -75.5113 72 -75.5113 73 -75.1130 74 -75.1130 75 -75.1130 76 -75.1130 77 -75.2105 78 -75.2105 79 -75.2105 80 -75.2105 81 -75.4097 82 -75.4097 83 -75.4097 84 -75.4097 85 -75.3874 86 -75.3874 87 -39.1670 88 -39.1670 89 -38.9251 90 -38.9251 91 -38.3325 92 -38.3325 93 -39.4183 94 -39.4183 95 -38.5620 96 -38.5619 97 -38.5620 98 -38.5619 99 -39.1776 100 -39.1777 101 -39.1776 102 -39.1777 103 -38.4685 104 -38.4686 105 -38.4685 106 -38.4686 107 -38.8307 108 -38.8307 109 -38.8307 110 -38.8307 111 -38.9884 112 -38.9883 113 -38.9884 114 -38.9883 115 -38.5599 116 -38.5600 117 -38.5599 118 -38.5600 119 -38.9457 120 -38.9457 121 -38.9457 122 -38.9457 123 -38.6290 124 -38.6290 125 -38.6290 126 -38.6290 127 -38.9560 128 -38.9560 129 -39.0240 130 -39.0240 E-fermi : -0.4372 XC(G=0): -8.2821 alpha+bet : -7.3349 Fermi energy: -0.4371798303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5936 2.00000 2 -28.5936 2.00000 3 -28.1931 2.00000 4 -28.1929 2.00000 5 -28.1884 2.00000 6 -28.1883 2.00000 7 -28.1490 2.00000 8 -28.1489 2.00000 9 -23.5625 2.00000 10 -23.5562 2.00000 11 -23.5028 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(eV/Angst) ----------------------------------------------------------------------------------- 13.47807 -0.00000 3.96698 -0.000653 0.000000 -0.002813 5.83106 -0.00000 5.71520 0.000653 0.000000 0.002813 3.08945 -0.00000 9.31670 -0.003795 0.000000 0.000876 16.21968 -0.00000 0.36548 0.003795 -0.000000 -0.000876 23.27143 4.94242 8.15858 -0.000392 -0.002446 -0.002794 16.21824 4.94242 1.43924 0.000392 -0.002446 0.002794 6.12797 3.21004 1.48142 0.000392 0.002446 0.002794 13.18116 3.21004 8.20076 -0.000392 0.002446 -0.002794 9.65456 -0.00000 4.84109 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.60943 4.07623 4.86218 -0.000000 0.000000 0.000000 14.69970 4.07623 4.82000 -0.000000 0.000000 0.000000 19.99589 3.95426 2.34400 -0.009348 0.006510 0.008935 19.49379 3.95426 7.25382 0.009348 0.006510 -0.008935 9.40351 4.19820 7.29600 0.009348 -0.006510 -0.008935 9.90561 4.19820 2.38618 -0.009348 -0.006510 0.008935 21.65355 5.29602 4.97015 -0.001636 0.018407 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1.56329 6.53818 0.018295 0.006728 -0.005668 18.73027 1.56329 3.05964 -0.018295 0.006728 0.005668 8.63999 6.58917 3.10182 -0.018295 -0.006728 0.005668 10.66913 6.58917 6.58036 0.018295 -0.006728 -0.005668 19.19684 1.39125 6.41722 -0.019324 -0.005059 -0.002942 20.29284 1.39125 3.18060 0.019324 -0.005059 0.002942 10.20256 6.76121 3.22278 0.019324 0.005059 0.002942 9.10656 6.76121 6.45940 -0.019324 0.005059 -0.002942 3.88687 2.04981 3.21285 0.000143 0.004669 0.006082 15.42226 2.04981 6.46932 -0.000143 0.004669 -0.006082 25.51254 6.10265 6.42715 -0.000143 -0.004669 -0.006082 13.97714 6.10265 3.17067 0.000143 -0.004669 0.006082 23.10380 3.21957 2.70500 -0.001325 -0.003367 0.004753 16.38588 3.21957 6.89282 0.001325 -0.003367 -0.004753 6.29560 4.93290 6.93500 0.001325 0.003367 -0.004753 13.01353 4.93290 2.74718 -0.001325 0.003367 0.004753 13.20905 -0.00000 7.81529 0.034877 -0.000000 -0.015320 6.10008 -0.00000 1.86688 -0.034877 0.000000 0.015320 12.32399 -0.00000 9.15127 0.010728 0.000000 0.031730 6.98514 -0.00000 0.53091 -0.010728 0.000000 -0.031730 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9952396097 eV energy without entropy= -676.9952396097 energy(sigma->0) = -676.99523961 d Force = 0.5244074E-03[ 0.252E-03, 0.797E-03] d Energy = 0.6021036E-03-0.777E-04 d Force = 0.7677459E-01[ 0.762E-01, 0.774E-01] d Ewald = 0.7106315E+00-0.634E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000602 1 .order -0.000541 -0.000822 -0.000260 (g-gl).g = 0.276E-02 g.g = 0.273E-02 gl.gl = 0.238E-02 g(Force) = 0.269E-02 g(Stress)= 0.391E-04 ortho =-0.744E-04 gamma = 1.15964 trial = 0.31069 opt step = 0.38962 (harmonic = 0.45412) maximal distance =0.00258623 next E = -676.995274 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3808832E-04 (-0.2095114E-02) number of electron 560.0000010 magnetization augmentation part 35.1394896 magnetization free energy = -0.676995282549E+03 energy without entropy= -0.676995282549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.4036319E-04 (-0.4832966E-04) number of electron 560.0000010 magnetization augmentation part 35.1400647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0703 1.0703 free energy = -0.676995322912E+03 energy without entropy= -0.676995322912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) : 0.2397559E-05 (-0.7853779E-06) number of electron 560.0000010 magnetization augmentation part 35.1400647 magnetization free energy = -0.676995320514E+03 energy without entropy= -0.676995320514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8827 2 -35.8827 3 -35.4159 4 -35.4159 5 -35.4731 6 -35.4731 7 -35.4731 8 -35.4731 9 -39.6345 10 -40.4140 11 -39.4601 12 -39.4601 13 -39.3534 14 -39.3534 15 -39.3534 16 -39.3534 17 -95.2261 18 -95.2261 19 -95.2261 20 -95.2261 21 -95.1163 22 -95.1163 23 -95.1163 24 -95.1163 25 -94.2826 26 -94.2826 27 -94.3148 28 -94.3148 29 -93.4932 30 -93.4932 31 -93.4932 32 -93.4932 33 -74.6796 34 -74.6796 35 -74.6796 36 -74.6796 37 -74.6490 38 -74.6490 39 -74.6490 40 -74.6490 41 -74.7318 42 -74.7318 43 -74.7318 44 -74.7318 45 -74.8740 46 -74.8740 47 -74.8740 48 -74.8740 49 -74.8452 50 -74.8452 51 -74.8452 52 -74.8452 53 -74.7258 54 -74.7258 55 -74.7258 56 -74.7258 57 -74.7739 58 -74.7739 59 -74.7739 60 -74.7739 61 -74.4135 62 -74.4135 63 -74.4135 64 -74.4135 65 -75.6604 66 -75.6604 67 -75.3348 68 -75.3348 69 -75.5115 70 -75.5114 71 -75.5115 72 -75.5114 73 -75.1142 74 -75.1142 75 -75.1142 76 -75.1142 77 -75.2111 78 -75.2111 79 -75.2111 80 -75.2111 81 -75.4085 82 -75.4085 83 -75.4085 84 -75.4085 85 -75.3875 86 -75.3875 87 -39.1652 88 -39.1652 89 -38.9245 90 -38.9245 91 -38.3317 92 -38.3317 93 -39.4160 94 -39.4160 95 -38.5616 96 -38.5616 97 -38.5616 98 -38.5616 99 -39.1765 100 -39.1766 101 -39.1765 102 -39.1766 103 -38.4697 104 -38.4698 105 -38.4697 106 -38.4698 107 -38.8296 108 -38.8296 109 -38.8296 110 -38.8296 111 -38.9888 112 -38.9888 113 -38.9888 114 -38.9888 115 -38.5598 116 -38.5599 117 -38.5598 118 -38.5599 119 -38.9451 120 -38.9451 121 -38.9451 122 -38.9451 123 -38.6286 124 -38.6285 125 -38.6286 126 -38.6285 127 -38.9549 128 -38.9549 129 -39.0248 130 -39.0248 E-fermi : -0.4367 XC(G=0): -8.2822 alpha+bet : -7.3351 Fermi energy: -0.4367223424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5931 2.00000 2 -28.5931 2.00000 3 -28.1926 2.00000 4 -28.1924 2.00000 5 -28.1879 2.00000 6 -28.1878 2.00000 7 -28.1486 2.00000 8 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-.266E-13 -.533E-14 0.000E+00 -.400E-11 0.126E-10 0.140E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47773 -0.00000 3.96661 -0.000364 0.000000 -0.002711 5.83119 -0.00000 5.71523 0.000364 0.000000 0.002711 3.08925 -0.00000 9.31675 -0.003554 0.000000 0.000828 16.21968 -0.00000 0.36509 0.003554 0.000000 -0.000828 23.27124 4.94230 8.15824 -0.000163 -0.002456 -0.002927 16.21812 4.94230 1.43903 0.000163 -0.002456 0.002927 6.12790 3.21012 1.48131 0.000163 0.002456 0.002927 13.18102 3.21012 8.20053 -0.000163 0.002456 -0.002927 9.65446 -0.00000 4.84092 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.60935 4.07621 4.86206 -0.000000 0.000000 0.000000 14.69957 4.07621 4.81978 -0.000000 0.000000 0.000000 19.99574 3.95434 2.34386 -0.009945 0.005800 0.007157 19.49362 3.95434 7.25342 0.009945 0.005800 -0.007157 9.40340 4.19808 7.29570 0.009945 -0.005800 -0.007157 9.90552 4.19808 2.38614 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-0.032108 0.000000 0.014109 12.32409 -0.00000 9.15088 0.010603 0.000000 0.035715 6.98483 -0.00000 0.53096 -0.010603 0.000000 -0.035715 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9953205142 eV energy without entropy= -676.9953205142 energy(sigma->0) = -676.99532051 d Force = 0.6593045E-04[ 0.678E-04, 0.641E-04] d Energy = 0.8090447E-04-0.150E-04 d Force = 0.1932111E-01[ 0.193E-01, 0.194E-01] d Ewald = 0.1803388E+00-0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.7301086E-04 (-0.8224192E-02) number of electron 560.0000012 magnetization augmentation part 35.1391417 magnetization free energy = -0.676995249901E+03 energy without entropy= -0.676995249901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1528412E-03 (-0.1834694E-03) number of electron 560.0000012 magnetization augmentation part 35.1403745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 1.0404 free energy = -0.676995402742E+03 energy without entropy= -0.676995402742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.1042613E-04 (-0.3429180E-05) number of electron 560.0000012 magnetization augmentation part 35.1408637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 1.0480 1.8866 free energy = -0.676995392316E+03 energy without entropy= -0.676995392316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4619 total energy-change (2. order) : 0.1037602E-05 (-0.2030969E-05) number of electron 560.0000012 magnetization augmentation part 35.1408637 magnetization free energy = -0.676995391278E+03 energy without entropy= -0.676995391278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8820 2 -35.8820 3 -35.4155 4 -35.4155 5 -35.4725 6 -35.4725 7 -35.4725 8 -35.4725 9 -39.6349 10 -40.4171 11 -39.4570 12 -39.4570 13 -39.3542 14 -39.3542 15 -39.3542 16 -39.3542 17 -95.2266 18 -95.2266 19 -95.2266 20 -95.2266 21 -95.1154 22 -95.1154 23 -95.1154 24 -95.1154 25 -94.2825 26 -94.2825 27 -94.3148 28 -94.3148 29 -93.4925 30 -93.4925 31 -93.4925 32 -93.4925 33 -74.6787 34 -74.6787 35 -74.6787 36 -74.6787 37 -74.6521 38 -74.6521 39 -74.6521 40 -74.6521 41 -74.7317 42 -74.7317 43 -74.7317 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2.04932 6.46797 -0.000451 0.004358 -0.006236 25.51242 6.10302 6.42548 -0.000451 -0.004358 -0.006236 13.97631 6.10302 3.17070 0.000451 -0.004358 0.006236 23.10254 3.21883 2.70491 -0.003719 -0.002403 0.002564 16.38619 3.21883 6.89128 0.003719 -0.002403 -0.002564 6.29608 4.93351 6.93377 0.003719 0.002403 -0.002564 13.01243 4.93351 2.74740 -0.003719 0.002403 0.002564 13.20884 -0.00000 7.81382 0.027012 0.000000 -0.011878 6.09968 -0.00000 1.86734 -0.027012 0.000000 0.011878 12.32430 -0.00000 9.15009 0.010243 0.000000 0.044340 6.98421 -0.00000 0.53107 -0.010243 0.000000 -0.044340 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9953912783 eV energy without entropy= -676.9953912783 energy(sigma->0) = -676.99539128 d Force = 0.6028839E-04[-0.150E-04, 0.136E-03] d Energy = 0.7076414E-04-0.105E-04 d Force = 0.3839877E-01[ 0.382E-01, 0.386E-01] d Ewald = 0.3604371E+00-0.322E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3661119E-04 (-0.3257753E-01) number of electron 560.0000014 magnetization augmentation part 35.1384255 magnetization free energy = -0.676995428927E+03 energy without entropy= -0.676995428927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.6208038E-03 (-0.7475914E-03) number of electron 560.0000014 magnetization augmentation part 35.1410996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.676996049731E+03 energy without entropy= -0.676996049731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) : 0.3849033E-04 (-0.1434788E-04) number of electron 560.0000014 magnetization augmentation part 35.1415989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 1.1815 1.4460 free energy = -0.676996011241E+03 energy without entropy= -0.676996011241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) : 0.7200921E-05 (-0.7036712E-05) number of electron 560.0000014 magnetization augmentation part 35.1415989 magnetization free energy = -0.676996004040E+03 energy without entropy= -0.676996004040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8819 2 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----------------------------------------------------------------------------------- 13.47537 -0.00000 3.96447 0.002765 0.000000 -0.002895 5.83187 -0.00000 5.71549 -0.002765 0.000000 0.002895 3.08796 -0.00000 9.31706 -0.001655 0.000000 -0.000804 16.21927 -0.00000 0.36289 0.001655 0.000000 0.000804 23.26953 4.94170 8.15632 -0.000246 -0.001043 -0.003962 16.21695 4.94170 1.43796 0.000246 -0.001043 0.003962 6.12733 3.21079 1.48080 0.000246 0.001043 0.003962 13.17991 3.21079 8.19916 -0.000246 0.001043 -0.003962 9.65362 -0.00000 4.83998 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.60881 4.07625 4.86140 -0.000000 0.000000 0.000000 14.69843 4.07625 4.81856 -0.000000 0.000000 0.000000 19.99413 3.95502 2.34322 -0.013070 0.002414 -0.000173 19.49234 3.95502 7.25107 0.013070 0.002414 0.000173 9.40272 4.19747 7.29390 0.013070 -0.002414 0.000173 9.90451 4.19747 2.38605 -0.013070 -0.002414 -0.000173 21.65195 5.29680 4.96752 0.003724 -0.007971 0.017675 17.83452 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0.009873 0.010597 -0.005105 18.72696 1.56366 3.05798 -0.009873 0.010597 0.005105 8.63734 6.58884 3.10081 -0.009873 -0.010597 0.005105 10.66989 6.58884 6.57914 0.009873 -0.010597 -0.005105 19.19637 1.39121 6.41414 -0.002876 0.007766 0.000795 20.29010 1.39121 3.18015 0.002876 0.007766 -0.000795 10.20048 6.76129 3.22298 0.002876 -0.007766 -0.000795 9.10676 6.76129 6.45697 -0.002876 -0.007766 0.000795 3.88525 2.04883 3.21377 0.000614 -0.000033 0.005244 15.42199 2.04883 6.46618 -0.000614 -0.000033 -0.005244 25.51160 6.10366 6.42335 -0.000614 0.000033 -0.005244 13.97487 6.10366 3.17094 0.000614 0.000033 0.005244 23.10021 3.21794 2.70497 -0.012460 -0.000139 -0.002890 16.38626 3.21794 6.88931 0.012460 -0.000139 0.002890 6.29664 4.93455 6.93215 0.012460 0.000139 0.002890 13.01059 4.93455 2.74781 -0.012460 0.000139 -0.002890 13.20870 -0.00000 7.81177 -0.001401 0.000000 -0.002862 6.09853 -0.00000 1.86819 0.001401 0.000000 0.002862 12.32461 -0.00000 9.14938 0.005095 0.000000 -0.002413 6.98263 -0.00000 0.53057 -0.005095 0.000000 0.002413 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9960040397 eV energy without entropy= -676.9960040397 energy(sigma->0) = -676.99600404 d Force = 0.5425429E-03[ 0.223E-03, 0.862E-03] d Energy = 0.6127614E-03-0.702E-04 d Force = 0.1069720E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.1532867E+01-0.463E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000613 1 .order -0.000557 -0.000874 -0.000239 (g-gl).g = 0.237E-02 g.g = 0.254E-02 gl.gl = 0.273E-02 g(Force) = 0.249E-02 g(Stress)= 0.492E-04 ortho =-0.112E-03 gamma = 0.86718 trial = 0.35805 opt step = 0.43991 (harmonic = 0.49297) maximal distance =0.00270785 next E = -676.996032 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2339867E-04 (-0.1699604E-02) number of electron 560.0000015 magnetization augmentation part 35.1407956 magnetization free energy = -0.676996034639E+03 energy without entropy= -0.676996034639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5487 total energy-change (2. order) :-0.3106098E-04 (-0.3877481E-04) number of electron 560.0000015 magnetization augmentation part 35.1413556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 1.0128 free energy = -0.676996065700E+03 energy without entropy= -0.676996065700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3379 total energy-change (2. order) : 0.1628512E-05 (-0.7847670E-06) number of electron 560.0000015 magnetization augmentation part 35.1413556 magnetization free energy = -0.676996064072E+03 energy without entropy= -0.676996064072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8821 2 -35.8821 3 -35.4146 4 -35.4146 5 -35.4718 6 -35.4718 7 -35.4718 8 -35.4718 9 -39.6389 10 -40.4190 11 -39.4556 12 -39.4556 13 -39.3525 14 -39.3525 15 -39.3525 16 -39.3525 17 -95.2265 18 -95.2265 19 -95.2265 20 -95.2265 21 -95.1143 22 -95.1143 23 -95.1143 24 -95.1143 25 -94.2826 26 -94.2826 27 -94.3133 28 -94.3133 29 -93.4928 30 -93.4928 31 -93.4928 32 -93.4928 33 -74.6726 34 -74.6726 35 -74.6726 36 -74.6726 37 -74.6470 38 -74.6470 39 -74.6470 40 -74.6470 41 -74.7285 42 -74.7285 43 -74.7285 44 -74.7285 45 -74.8802 46 -74.8802 47 -74.8802 48 -74.8802 49 -74.8443 50 -74.8443 51 -74.8443 52 -74.8443 53 -74.7215 54 -74.7215 55 -74.7215 56 -74.7215 57 -74.7754 58 -74.7754 59 -74.7754 60 -74.7754 61 -74.4182 62 -74.4182 63 -74.4182 64 -74.4182 65 -75.6609 66 -75.6609 67 -75.3324 68 -75.3324 69 -75.5100 70 -75.5100 71 -75.5100 72 -75.5100 73 -75.1154 74 -75.1154 75 -75.1154 76 -75.1154 77 -75.2090 78 -75.2090 79 -75.2090 80 -75.2090 81 -75.4053 82 -75.4053 83 -75.4053 84 -75.4053 85 -75.3825 86 -75.3825 87 -39.1648 88 -39.1648 89 -38.9223 90 -38.9223 91 -38.3315 92 -38.3315 93 -39.4211 94 -39.4211 95 -38.5557 96 -38.5557 97 -38.5557 98 -38.5557 99 -39.1760 100 -39.1761 101 -39.1760 102 -39.1761 103 -38.4727 104 -38.4727 105 -38.4727 106 -38.4727 107 -38.8377 108 -38.8377 109 -38.8377 110 -38.8377 111 -38.9858 112 -38.9858 113 -38.9858 114 -38.9858 115 -38.5517 116 -38.5517 117 -38.5517 118 -38.5517 119 -38.9439 120 -38.9439 121 -38.9439 122 -38.9439 123 -38.6291 124 -38.6290 125 -38.6291 126 -38.6290 127 -38.9380 128 -38.9380 129 -39.0068 130 -39.0068 E-fermi : -0.4360 XC(G=0): -8.2830 alpha+bet : -7.3362 Fermi energy: -0.4360145368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5927 2.00000 2 -28.5927 2.00000 3 -28.1913 2.00000 4 -28.1911 2.00000 5 -28.1866 2.00000 6 -28.1865 2.00000 7 -28.1475 2.00000 8 -28.1474 2.00000 9 -23.5674 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0.124E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47498 -0.00000 3.96415 0.003019 0.000000 -0.002899 5.83196 -0.00000 5.71553 -0.003019 0.000000 0.002899 3.08776 -0.00000 9.31711 -0.001581 0.000000 -0.000860 16.21918 -0.00000 0.36257 0.001581 0.000000 0.000860 23.26922 4.94163 8.15604 -0.000203 -0.001026 -0.004000 16.21674 4.94163 1.43781 0.000203 -0.001026 0.004000 6.12723 3.21090 1.48073 0.000203 0.001026 0.004000 13.17971 3.21090 8.19895 -0.000203 0.001026 -0.004000 9.65347 -0.00000 4.83984 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.60872 4.07626 4.86130 -0.000000 0.000000 -0.000000 14.69822 4.07626 4.81838 -0.000000 0.000000 -0.000000 19.99383 3.95514 2.34313 -0.013404 0.001791 -0.001038 19.49212 3.95514 7.25072 0.013404 0.001791 0.001038 9.40262 4.19739 7.29363 0.013404 -0.001791 0.001038 9.90433 4.19739 2.38605 -0.013404 -0.001791 -0.001038 21.65172 5.29696 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0.003947 0.000000 -0.013206 6.98227 -0.00000 0.53046 -0.003947 0.000000 0.013206 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9960640717 eV energy without entropy= -676.9960640717 energy(sigma->0) = -676.99606407 d Force = 0.4670204E-04[ 0.424E-04, 0.510E-04] d Energy = 0.6003206E-04-0.133E-04 d Force = 0.2445193E+00[ 0.245E+00, 0.245E+00] d Ewald = 0.3504177E+00-0.106E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.9554255E-04 (-0.6753923E-02) number of electron 560.0000016 magnetization augmentation part 35.1402968 magnetization free energy = -0.676995970158E+03 energy without entropy= -0.676995970158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.1240742E-03 (-0.1520671E-03) number of electron 560.0000016 magnetization augmentation part 35.1414697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.676996094232E+03 energy without entropy= -0.676996094232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5332 total energy-change (2. order) : 0.7853458E-05 (-0.3073927E-05) number of electron 560.0000016 magnetization augmentation part 35.1414697 magnetization free energy = -0.676996086378E+03 energy without entropy= -0.676996086378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8821 2 -35.8821 3 -35.4142 4 -35.4142 5 -35.4715 6 -35.4715 7 -35.4715 8 -35.4715 9 -39.6400 10 -40.4194 11 -39.4552 12 -39.4552 13 -39.3518 14 -39.3518 15 -39.3518 16 -39.3518 17 -95.2264 18 -95.2264 19 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6.57866 0.004759 -0.012551 -0.004922 19.19595 1.39118 6.41296 0.007682 0.015797 0.002894 20.28897 1.39118 3.18002 -0.007682 0.015797 -0.002894 10.19968 6.76142 3.22309 -0.007682 -0.015797 -0.002894 9.10667 6.76142 6.45604 0.007682 -0.015797 0.002894 3.88460 2.04849 3.21417 0.000575 -0.003045 0.004588 15.42176 2.04849 6.46496 -0.000575 -0.003045 -0.004588 25.51104 6.10411 6.42188 -0.000575 0.003045 -0.004588 13.97388 6.10411 3.17110 0.000575 0.003045 0.004588 23.09861 3.21734 2.70502 -0.018640 0.001269 -0.006582 16.38631 3.21734 6.88796 0.018640 0.001269 0.006582 6.29703 4.93526 6.93104 0.018640 -0.001269 0.006582 13.00933 4.93526 2.74809 -0.018640 -0.001269 -0.006582 13.20861 -0.00000 7.81036 -0.020902 0.000000 0.003168 6.09775 -0.00000 1.86877 0.020902 0.000000 -0.003168 12.32481 -0.00000 9.14890 0.001482 0.000000 -0.034360 6.98154 -0.00000 0.53023 -0.001482 0.000000 0.034360 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9960863784 eV energy without entropy= -676.9960863784 energy(sigma->0) = -676.99608638 d Force = 0.1598465E-04[-0.529E-04, 0.849E-04] d Energy = 0.2230666E-04-0.632E-05 d Force = 0.4889424E+00[ 0.489E+00, 0.489E+00] d Ewald = 0.7007626E+00-0.212E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2176618E-04 (-0.2933878E-01) number of electron 560.0000019 magnetization augmentation part 35.1388807 magnetization free energy = -0.676996115998E+03 energy without entropy= -0.676996115998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.5466717E-03 (-0.6472335E-03) number of electron 560.0000019 magnetization augmentation part 35.1411992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.676996662670E+03 energy without entropy= -0.676996662670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.3671246E-04 (-0.9837072E-05) number of electron 560.0000019 magnetization augmentation part 35.1412558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0418 1.9827 free energy = -0.676996625957E+03 energy without entropy= -0.676996625957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.5207206E-05 (-0.8024277E-05) number of electron 560.0000019 magnetization augmentation part 35.1412558 magnetization free energy = -0.676996620750E+03 energy without entropy= -0.676996620750E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8811 2 -35.8811 3 -35.4121 4 -35.4121 5 -35.4712 6 -35.4712 7 -35.4712 8 -35.4712 9 -39.6375 10 -40.4185 11 -39.4545 12 -39.4545 13 -39.3535 14 -39.3535 15 -39.3535 16 -39.3535 17 -95.2272 18 -95.2272 19 -95.2272 20 -95.2272 21 -95.1155 22 -95.1155 23 -95.1155 24 -95.1155 25 -94.2812 26 -94.2812 27 -94.3116 28 -94.3116 29 -93.4923 30 -93.4923 31 -93.4923 32 -93.4923 33 -74.6748 34 -74.6747 35 -74.6748 36 -74.6747 37 -74.6458 38 -74.6458 39 -74.6458 40 -74.6458 41 -74.7306 42 -74.7306 43 -74.7306 44 -74.7306 45 -74.8787 46 -74.8787 47 -74.8787 48 -74.8787 49 -74.8424 50 -74.8424 51 -74.8424 52 -74.8424 53 -74.7225 54 -74.7225 55 -74.7225 56 -74.7225 57 -74.7786 58 -74.7786 59 -74.7786 60 -74.7786 61 -74.4165 62 -74.4165 63 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----------------------------------------------------------------------------------------------- -.208E-09 -.677E-10 0.387E-09 -.448E-12 0.613E-12 -.711E-13 0.355E-14 0.711E-14 0.533E-14 -.207E-10 0.136E-11 -.151E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47251 -0.00000 3.96217 0.004565 0.000000 -0.002984 5.83236 -0.00000 5.71580 -0.004565 0.000000 0.002984 3.08651 -0.00000 9.31732 -0.000418 0.000000 -0.001558 16.21836 -0.00000 0.36065 0.000418 0.000000 0.001558 23.26700 4.94135 8.15424 0.001312 0.000470 -0.003574 16.21520 4.94135 1.43698 -0.001312 0.000470 0.003574 6.12654 3.21172 1.48035 -0.001312 -0.000470 0.003574 13.17834 3.21172 8.19762 0.001312 -0.000470 -0.003574 9.65244 -0.00000 4.83899 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.60811 4.07653 4.86067 -0.000000 0.000000 -0.000000 14.69677 4.07653 4.81730 -0.000000 0.000000 -0.000000 19.99151 3.95604 2.34260 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20.73976 6.29613 2.56034 0.009091 0.010262 0.012201 18.74244 6.29613 7.03088 -0.009091 0.010262 -0.012201 8.65378 1.85694 7.07426 -0.009091 -0.010262 -0.012201 10.65110 1.85694 2.60371 0.009091 -0.010262 0.012201 20.75916 1.56436 6.53454 0.000073 0.010932 -0.005190 18.72303 1.56436 3.05668 -0.000073 0.010932 0.005190 8.63437 6.58871 3.10006 -0.000073 -0.010932 0.005190 10.67050 6.58871 6.57791 0.000073 -0.010932 -0.005190 19.19518 1.39142 6.41141 0.009993 0.012394 0.002736 20.28702 1.39142 3.17981 -0.009993 0.012394 -0.002736 10.19836 6.76165 3.22319 -0.009993 -0.012394 -0.002736 9.10652 6.76165 6.45479 0.009993 -0.012394 0.002736 3.88367 2.04809 3.21474 0.000413 -0.004470 0.004158 15.42120 2.04809 6.46323 -0.000413 -0.004470 -0.004158 25.50986 6.10498 6.41986 -0.000413 0.004470 -0.004158 13.97233 6.10498 3.17137 0.000413 0.004470 0.004158 23.09584 3.21668 2.70499 -0.012951 0.000116 -0.003338 16.38635 3.21668 6.88623 0.012951 0.000116 0.003338 6.29769 4.93639 6.92960 0.012951 -0.000116 0.003338 13.00718 4.93639 2.74837 -0.012951 -0.000116 -0.003338 13.20799 -0.00000 7.80849 -0.019592 0.000000 0.004094 6.09688 -0.00000 1.86948 0.019592 0.000000 -0.004094 12.32491 -0.00000 9.14774 0.001573 0.000000 -0.040723 6.97996 -0.00000 0.53023 -0.001573 0.000000 0.040723 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9966207501 eV energy without entropy= -676.9966207501 energy(sigma->0) = -676.99662075 d Force = 0.4422856E-03[ 0.262E-03, 0.623E-03] d Energy = 0.5343717E-03-0.921E-04 d Force = 0.2168961E+01[ 0.217E+01, 0.217E+01] d Ewald = 0.2415969E+01-0.247E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000534 1 .order -0.000471 -0.000659 -0.000283 (g-gl).g = 0.299E-02 g.g = 0.269E-02 gl.gl = 0.254E-02 g(Force) = 0.263E-02 g(Stress)= 0.687E-04 ortho =-0.270E-03 gamma = 1.17546 trial = 0.27743 opt step = 0.36703 (harmonic = 0.48622) maximal distance =0.00276868 next E = -676.996669 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.5124760E-04 (-0.3109847E-02) number of electron 560.0000020 magnetization augmentation part 35.1400584 magnetization free energy = -0.676996677205E+03 energy without entropy= -0.676996677205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.5913018E-04 (-0.7089696E-04) number of electron 560.0000020 magnetization augmentation part 35.1408343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.9910 free energy = -0.676996736335E+03 energy without entropy= -0.676996736335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3937 total energy-change (2. order) : 0.3398083E-05 (-0.9784776E-06) number of electron 560.0000020 magnetization augmentation part 35.1408343 magnetization free energy = -0.676996732937E+03 energy without entropy= -0.676996732937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8803 2 -35.8803 3 -35.4110 4 -35.4110 5 -35.4708 6 -35.4708 7 -35.4708 8 -35.4708 9 -39.6366 10 -40.4182 11 -39.4543 12 -39.4543 13 -39.3542 14 -39.3542 15 -39.3542 16 -39.3542 17 -95.2273 18 -95.2273 19 -95.2273 20 -95.2273 21 -95.1149 22 -95.1149 23 -95.1149 24 -95.1149 25 -94.2806 26 -94.2806 27 -94.3111 28 -94.3111 29 -93.4918 30 -93.4918 31 -93.4918 32 -93.4918 33 -74.6753 34 -74.6753 35 -74.6753 36 -74.6753 37 -74.6456 38 -74.6456 39 -74.6456 40 -74.6456 41 -74.7313 42 -74.7313 43 -74.7313 44 -74.7313 45 -74.8781 46 -74.8781 47 -74.8781 48 -74.8781 49 -74.8414 50 -74.8414 51 -74.8414 52 -74.8414 53 -74.7237 54 -74.7237 55 -74.7237 56 -74.7237 57 -74.7794 58 -74.7794 59 -74.7794 60 -74.7794 61 -74.4162 62 -74.4162 63 -74.4162 64 -74.4162 65 -75.6611 66 -75.6611 67 -75.3296 68 -75.3296 69 -75.5103 70 -75.5103 71 -75.5103 72 -75.5103 73 -75.1162 74 -75.1162 75 -75.1162 76 -75.1162 77 -75.2079 78 -75.2079 79 -75.2079 80 -75.2079 81 -75.4028 82 -75.4028 83 -75.4028 84 -75.4028 85 -75.3770 86 -75.3770 87 -39.1705 88 -39.1705 89 -38.9241 90 -38.9241 91 -38.3323 92 -38.3323 93 -39.4235 94 -39.4235 95 -38.5548 96 -38.5548 97 -38.5548 98 -38.5548 99 -39.1755 100 -39.1756 101 -39.1755 102 -39.1756 103 -38.4724 104 -38.4725 105 -38.4724 106 -38.4725 107 -38.8446 108 -38.8446 109 -38.8446 110 -38.8446 111 -38.9842 112 -38.9842 113 -38.9842 114 -38.9842 115 -38.5494 116 -38.5495 117 -38.5494 118 -38.5495 119 -38.9425 120 -38.9425 121 -38.9425 122 -38.9425 123 -38.6262 124 -38.6261 125 -38.6262 126 -38.6261 127 -38.9298 128 -38.9298 129 -38.9951 130 -38.9951 E-fermi : -0.4360 XC(G=0): -8.2837 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-0.002385 16.38637 3.21646 6.88567 0.011226 -0.000326 0.002385 6.29791 4.93676 6.92914 0.011226 0.000326 0.002385 13.00649 4.93676 2.74846 -0.011226 0.000326 -0.002385 13.20779 -0.00000 7.80788 -0.018965 0.000000 0.004394 6.09660 -0.00000 1.86972 0.018965 0.000000 -0.004394 12.32494 -0.00000 9.14737 0.001625 0.000000 -0.042256 6.97945 -0.00000 0.53023 -0.001625 0.000000 0.042256 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9967329370 eV energy without entropy= -676.9967329370 energy(sigma->0) = -676.99673294 d Force = 0.8862232E-04[ 0.928E-04, 0.845E-04] d Energy = 0.1121869E-03-0.236E-04 d Force = 0.7004453E+00[ 0.700E+00, 0.700E+00] d Ewald = 0.7802289E+00-0.798E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.8240873E-04 (-0.1219152E-01) number of electron 560.0000022 magnetization augmentation part 35.1389360 magnetization free energy = -0.676996653926E+03 energy without entropy= -0.676996653926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.2261684E-03 (-0.2685309E-03) number of electron 560.0000022 magnetization augmentation part 35.1404720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.676996880095E+03 energy without entropy= -0.676996880095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5673 total energy-change (2. order) : 0.1477585E-04 (-0.4086521E-05) number of electron 560.0000022 magnetization augmentation part 35.1405093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 1.0433 1.9731 free energy = -0.676996865319E+03 energy without entropy= -0.676996865319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5146 total energy-change (2. order) : 0.2286281E-05 (-0.3106679E-05) number of electron 560.0000022 magnetization augmentation part 35.1405093 magnetization free energy = -0.676996863033E+03 energy without entropy= -0.676996863033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8790 2 -35.8790 3 -35.4089 4 -35.4089 5 -35.4704 6 -35.4704 7 -35.4704 8 -35.4704 9 -39.6341 10 -40.4175 11 -39.4538 12 -39.4538 13 -39.3562 14 -39.3562 15 -39.3562 16 -39.3562 17 -95.2280 18 -95.2280 19 -95.2280 20 -95.2280 21 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9968630326 eV energy without entropy= -676.9968630326 energy(sigma->0) = -676.99686303 d Force = 0.1044568E-03[ 0.234E-04, 0.186E-03] d Energy = 0.1300956E-03-0.256E-04 d Force = 0.1400824E+01[ 0.140E+01, 0.140E+01] d Ewald = 0.1560443E+01-0.160E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2250769E-03 (-0.2113849E-01) number of electron 560.0000025 magnetization augmentation part 35.1379831 magnetization free energy = -0.676997090396E+03 energy without entropy= -0.676997090396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3983507E-03 (-0.4995443E-03) number of electron 560.0000025 magnetization augmentation part 35.1397302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.0225 free energy = -0.676997488746E+03 energy without entropy= -0.676997488746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5735 total energy-change (2. order) : 0.3480362E-04 (-0.1239980E-04) number of electron 560.0000025 magnetization augmentation part 35.1397668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 1.1127 1.6028 free energy = -0.676997453943E+03 energy without entropy= -0.676997453943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) : 0.7130649E-05 (-0.4616697E-05) number of electron 560.0000025 magnetization augmentation part 35.1397668 magnetization free energy = -0.676997446812E+03 energy without entropy= -0.676997446812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8767 2 -35.8767 3 -35.4082 4 -35.4082 5 -35.4695 6 -35.4695 7 -35.4695 8 -35.4695 9 -39.6318 10 -40.4202 11 -39.4509 12 -39.4509 13 -39.3571 14 -39.3571 15 -39.3571 16 -39.3571 17 -95.2296 18 -95.2296 19 -95.2296 20 -95.2296 21 -95.1165 22 -95.1165 23 -95.1165 24 -95.1165 25 -94.2777 26 -94.2777 27 -94.3092 28 -94.3092 29 -93.4890 30 -93.4890 31 -93.4890 32 -93.4890 33 -74.6775 34 -74.6775 35 -74.6775 36 -74.6775 37 -74.6540 38 -74.6540 39 -74.6540 40 -74.6540 41 -74.7342 42 -74.7342 43 -74.7342 44 -74.7342 45 -74.8764 46 -74.8764 47 -74.8764 48 -74.8764 49 -74.8431 50 -74.8431 51 -74.8431 52 -74.8431 53 -74.7233 54 -74.7233 55 -74.7233 56 -74.7233 57 -74.7770 58 -74.7770 59 -74.7770 60 -74.7770 61 -74.4167 62 -74.4167 63 -74.4167 64 -74.4167 65 -75.6599 66 -75.6599 67 -75.3276 68 -75.3276 69 -75.5096 70 -75.5096 71 -75.5096 72 -75.5096 73 -75.1146 74 -75.1146 75 -75.1146 76 -75.1146 77 -75.2097 78 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46918 -0.00000 3.95993 0.006472 0.000000 -0.002563 5.83242 -0.00000 5.71628 -0.006472 0.000000 0.002563 3.08494 -0.00000 9.31769 0.002454 0.000000 -0.002539 16.21666 -0.00000 0.35852 -0.002454 0.000000 0.002539 23.26341 4.94122 8.15227 0.003327 0.002258 -0.003237 16.21264 4.94122 1.43613 -0.003327 0.002258 0.003237 6.12541 3.21272 1.48004 -0.003327 -0.002258 0.003237 13.17619 3.21272 8.19617 0.003327 -0.002258 -0.003237 9.65080 -0.00000 4.83810 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.60719 4.07697 4.86006 0.000000 0.000000 -0.000000 14.69441 4.07697 4.81615 0.000000 0.000000 -0.000000 19.98759 3.95715 2.34192 -0.012978 -0.004560 -0.009697 19.48846 3.95715 7.24647 0.012978 -0.004560 0.009697 9.40124 4.19679 7.29038 0.012978 0.004560 0.009697 9.90036 4.19679 2.38583 -0.012978 0.004560 -0.009697 21.64616 5.29840 4.96380 0.000855 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20.75775 1.56537 6.53279 -0.001702 0.003868 -0.006183 18.71829 1.56537 3.05561 0.001702 0.003868 0.006183 8.63107 6.58857 3.09951 0.001702 -0.003868 0.006183 10.67053 6.58857 6.57670 -0.001702 -0.003868 -0.006183 19.19331 1.39197 6.40893 0.002294 -0.004624 -0.000140 20.28273 1.39197 3.17947 -0.002294 -0.004624 0.000140 10.19551 6.76197 3.22337 -0.002294 0.004624 0.000140 9.10609 6.76197 6.45284 0.002294 0.004624 -0.000140 3.88195 2.04732 3.21584 -0.000612 0.001299 0.004143 15.41965 2.04732 6.46037 0.000612 0.001299 -0.004143 25.50687 6.10663 6.41646 0.000612 -0.001299 -0.004143 13.96918 6.10663 3.17194 -0.000612 -0.001299 0.004143 23.09013 3.21556 2.70499 -0.001244 -0.002277 0.002454 16.38592 3.21556 6.88341 0.001244 -0.002277 -0.002454 6.29870 4.93838 6.92731 0.001244 0.002277 -0.002454 13.00291 4.93838 2.74890 -0.001244 0.002277 0.002454 13.20614 -0.00000 7.80554 0.009986 0.000000 -0.001039 6.09546 -0.00000 1.87067 -0.009986 0.000000 0.001039 12.32463 -0.00000 9.14522 0.007284 0.000000 0.008182 6.97697 -0.00000 0.53099 -0.007284 0.000000 -0.008182 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9974468122 eV energy without entropy= -676.9974468122 energy(sigma->0) = -676.99744681 d Force = 0.5139234E-03[ 0.143E-03, 0.885E-03] d Energy = 0.5837796E-03-0.699E-04 d Force = 0.1759547E+01[ 0.176E+01, 0.176E+01] d Ewald = 0.1872995E+01-0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000584 1 .order -0.000538 -0.000911 -0.000164 (g-gl).g = 0.167E-02 g.g = 0.264E-02 gl.gl = 0.269E-02 g(Force) = 0.259E-02 g(Stress)= 0.507E-04 ortho = 0.175E-03 gamma = 0.61978 trial = 0.33119 opt step = 0.38220 (harmonic = 0.40399) maximal distance =0.00186556 next E = -676.997460 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) :-0.1035130E-04 (-0.4993269E-03) number of electron 560.0000026 magnetization augmentation part 35.1392050 magnetization free energy = -0.676997464294E+03 energy without entropy= -0.676997464294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.8121344E-05 (-0.1150545E-04) number of electron 560.0000026 magnetization augmentation part 35.1394805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 1.1359 free energy = -0.676997472415E+03 energy without entropy= -0.676997472415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3007 total energy-change (2. order) : 0.6042537E-06 (-0.3562569E-06) number of electron 560.0000026 magnetization augmentation part 35.1394805 magnetization free energy = -0.676997471811E+03 energy without entropy= -0.676997471811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8759 2 -35.8759 3 -35.4080 4 -35.4080 5 -35.4692 6 -35.4692 7 -35.4692 8 -35.4692 9 -39.6316 10 -40.4214 11 -39.4501 12 -39.4501 13 -39.3575 14 -39.3575 15 -39.3575 16 -39.3575 17 -95.2297 18 -95.2297 19 -95.2297 20 -95.2297 21 -95.1167 22 -95.1167 23 -95.1167 24 -95.1167 25 -94.2772 26 -94.2772 27 -94.3090 28 -94.3090 29 -93.4885 30 -93.4885 31 -93.4885 32 -93.4885 33 -74.6772 34 -74.6772 35 -74.6772 36 -74.6772 37 -74.6555 38 -74.6555 39 -74.6555 40 -74.6555 41 -74.7345 42 -74.7345 43 -74.7345 44 -74.7345 45 -74.8771 46 -74.8771 47 -74.8771 48 -74.8771 49 -74.8439 50 -74.8439 51 -74.8439 52 -74.8439 53 -74.7235 54 -74.7235 55 -74.7235 56 -74.7235 57 -74.7757 58 -74.7757 59 -74.7757 60 -74.7757 61 -74.4168 62 -74.4168 63 -74.4168 64 -74.4168 65 -75.6597 66 -75.6597 67 -75.3277 68 -75.3277 69 -75.5098 70 -75.5098 71 -75.5098 72 -75.5098 73 -75.1153 74 -75.1153 75 -75.1153 76 -75.1153 77 -75.2101 78 -75.2101 79 -75.2101 80 -75.2101 81 -75.3991 82 -75.3992 83 -75.3991 84 -75.3992 85 -75.3755 86 -75.3755 87 -39.1695 88 -39.1695 89 -38.9230 90 -38.9230 91 -38.3289 92 -38.3289 93 -39.4111 94 -39.4111 95 -38.5571 96 -38.5571 97 -38.5571 98 -38.5571 99 -39.1750 100 -39.1750 101 -39.1750 102 -39.1750 103 -38.4710 104 -38.4710 105 -38.4710 106 -38.4710 107 -38.8356 108 -38.8356 109 -38.8356 110 -38.8356 111 -38.9881 112 -38.9881 113 -38.9881 114 -38.9881 115 -38.5567 116 -38.5567 117 -38.5567 118 -38.5567 119 -38.9365 120 -38.9365 121 -38.9365 122 -38.9365 123 -38.6200 124 -38.6200 125 -38.6200 126 -38.6200 127 -38.9374 128 -38.9374 129 -39.0095 130 -39.0095 E-fermi : -0.4345 XC(G=0): -8.2843 alpha+bet : -7.3378 Fermi energy: -0.4344981101 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5867 2.00000 2 -28.5867 2.00000 3 -28.1888 2.00000 4 -28.1886 2.00000 5 -28.1840 2.00000 6 -28.1840 2.00000 7 -28.1411 2.00000 8 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-.471E-13 0.799E-14 0.711E-14 0.213E-10 0.437E-10 -.500E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46893 -0.00000 3.95978 0.006539 -0.000000 -0.002540 5.83240 -0.00000 5.71633 -0.006539 -0.000000 0.002540 3.08482 -0.00000 9.31773 0.002688 -0.000000 -0.002478 16.21650 -0.00000 0.35838 -0.002688 -0.000000 0.002478 23.26310 4.94122 8.15215 0.003455 0.002308 -0.003261 16.21241 4.94122 1.43608 -0.003455 0.002308 0.003261 6.12532 3.21279 1.48002 -0.003455 -0.002308 0.003261 13.17601 3.21279 8.19609 0.003455 -0.002308 -0.003261 9.65066 -0.00000 4.83806 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.60711 4.07701 4.86003 -0.000000 -0.000000 0.000000 14.69421 4.07701 4.81608 -0.000000 -0.000000 0.000000 19.98724 3.95723 2.34187 -0.012830 -0.004760 -0.010481 19.48827 3.95723 7.24635 0.012830 -0.004760 0.010481 9.40117 4.19678 7.29029 0.012830 0.004760 0.010481 9.90015 4.19678 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-0.00000 1.87075 -0.014518 -0.000000 0.001976 12.32457 -0.00000 9.14501 0.008305 -0.000000 0.016925 6.97675 -0.00000 0.53110 -0.008305 -0.000000 -0.016925 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9974718112 eV energy without entropy= -676.9974718112 energy(sigma->0) = -676.99747181 d Force = 0.1766987E-04[ 0.134E-04, 0.220E-04] d Energy = 0.2499904E-04-0.733E-05 d Force = 0.2708526E+00[ 0.271E+00, 0.271E+00] d Ewald = 0.2883486E+00-0.175E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.3980973E-04 (-0.1989081E-02) number of electron 560.0000027 magnetization augmentation part 35.1386921 magnetization free energy = -0.676997432606E+03 energy without entropy= -0.676997432606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.3594469E-04 (-0.4610699E-04) number of electron 560.0000027 magnetization augmentation part 35.1392127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 1.0444 free energy = -0.676997468550E+03 energy without entropy= -0.676997468550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4340 total energy-change (2. order) : 0.3465429E-05 (-0.1141754E-05) number of electron 560.0000027 magnetization augmentation part 35.1392127 magnetization free energy = -0.676997465085E+03 energy without entropy= -0.676997465085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8751 2 -35.8751 3 -35.4078 4 -35.4078 5 -35.4688 6 -35.4688 7 -35.4688 8 -35.4688 9 -39.6311 10 -40.4223 11 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0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9974650850 eV energy without entropy= -676.9974650850 energy(sigma->0) = -676.99746509 d Force =-0.9389455E-05[-0.455E-04, 0.267E-04] d Energy =-0.6726215E-05-0.266E-05 d Force = 0.5415705E+00[ 0.541E+00, 0.542E+00] d Ewald = 0.5765809E+00-0.350E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.4269801E-05 (-0.6217673E-03) number of electron 560.0000027 magnetization augmentation part 35.1395604 magnetization free energy = -0.676997464281E+03 energy without entropy= -0.676997464281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5394 total energy-change (2. order) :-0.1417146E-04 (-0.1600476E-04) number of electron 560.0000027 magnetization augmentation part 35.1392686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 0.9450 free energy = -0.676997478452E+03 energy without entropy= -0.676997478452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2790 total energy-change (2. order) : 0.1008360E-05 (-0.2718322E-06) number of electron 560.0000027 magnetization augmentation part 35.1392686 magnetization free energy = -0.676997477444E+03 energy without entropy= -0.676997477444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8752 2 -35.8752 3 -35.4080 4 -35.4080 5 -35.4689 6 -35.4689 7 -35.4689 8 -35.4689 9 -39.6314 10 -40.4227 11 -39.4491 12 -39.4491 13 -39.3580 14 -39.3580 15 -39.3580 16 -39.3580 17 -95.2303 18 -95.2303 19 -95.2303 20 -95.2303 21 -95.1171 22 -95.1171 23 -95.1171 24 -95.1171 25 -94.2767 26 -94.2767 27 -94.3089 28 -94.3089 29 -93.4880 30 -93.4880 31 -93.4880 32 -93.4880 33 -74.6774 34 -74.6774 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117 -38.5578 118 -38.5579 119 -38.9357 120 -38.9357 121 -38.9357 122 -38.9357 123 -38.6191 124 -38.6191 125 -38.6191 126 -38.6191 127 -38.9379 128 -38.9379 129 -39.0109 130 -39.0109 E-fermi : -0.4342 XC(G=0): -8.2843 alpha+bet : -7.3379 Fermi energy: -0.4342109918 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5860 2.00000 2 -28.5860 2.00000 3 -28.1885 2.00000 4 -28.1883 2.00000 5 -28.1838 2.00000 6 -28.1837 2.00000 7 -28.1410 2.00000 8 -28.1409 2.00000 9 -23.5707 2.00000 10 -23.5644 2.00000 11 -23.5108 2.00000 12 -23.5095 2.00000 13 -23.4821 2.00000 14 -23.4723 2.00000 15 -23.4349 2.00000 16 -23.4276 2.00000 17 -20.3947 2.00000 18 -20.3729 2.00000 19 -20.2714 2.00000 20 -20.2562 2.00000 21 -20.1883 2.00000 22 -20.1860 2.00000 23 -20.1056 2.00000 24 -20.1029 2.00000 25 -20.0321 2.00000 26 -20.0290 2.00000 27 -19.9824 2.00000 28 -19.9809 2.00000 29 -19.9205 2.00000 30 -19.9129 2.00000 31 -19.8796 2.00000 32 -19.8690 2.00000 33 -19.8446 2.00000 34 -19.8312 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without entropy= -676.9974774437 energy(sigma->0) = -676.99747744 d Force = 0.1440838E-04[ 0.378E-05, 0.250E-04] d Energy = 0.1235872E-04 0.205E-05 d Force =-0.2980174E+00[-0.298E+00,-0.298E+00] d Ewald =-0.3172873E+00 0.193E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.1484048E-03 (-0.1070717E-01) number of electron 560.0000029 magnetization augmentation part 35.1379103 magnetization free energy = -0.676997626857E+03 energy without entropy= -0.676997626857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2056186E-03 (-0.2558054E-03) number of electron 560.0000029 magnetization augmentation part 35.1393775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.676997832476E+03 energy without entropy= -0.676997832476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1699298E-04 (-0.4952439E-05) number of electron 560.0000029 magnetization augmentation part 35.1396587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 1.0860 1.7956 free energy = -0.676997815483E+03 energy without entropy= -0.676997815483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4805 total energy-change (2. order) : 0.3241803E-05 (-0.2832497E-05) number of electron 560.0000029 magnetization augmentation part 35.1396587 magnetization free energy = -0.676997812241E+03 energy without entropy= -0.676997812241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8749 2 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----------------------------------------------------------------------------------- 13.46737 -0.00000 3.95914 0.007903 -0.000000 -0.002776 5.83208 -0.00000 5.71673 -0.007903 -0.000000 0.002776 3.08429 -0.00000 9.31800 0.003628 -0.000000 -0.002909 16.21515 -0.00000 0.35788 -0.003628 -0.000000 0.002909 23.26100 4.94128 8.15178 0.003752 0.002709 -0.002907 16.21074 4.94128 1.43606 -0.003752 0.002709 0.002907 6.12459 3.21312 1.48008 -0.003752 -0.002709 0.002907 13.17485 3.21312 8.19579 0.003752 -0.002709 -0.002907 9.64972 -0.00000 4.83794 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.60665 4.07720 4.85994 -0.000000 -0.000000 0.000000 14.69280 4.07720 4.81593 -0.000000 -0.000000 0.000000 19.98470 3.95756 2.34167 -0.009905 -0.004190 -0.010566 19.48704 3.95756 7.24617 0.009905 -0.004190 0.010566 9.40089 4.19684 7.29019 0.009905 0.004190 0.010566 9.89855 4.19684 2.38569 -0.009905 0.004190 -0.010566 21.64359 5.29910 4.96346 0.006543 0.001743 0.013649 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1.56594 6.53226 0.001521 0.000756 -0.006574 18.71552 1.56594 3.05558 -0.001521 0.000756 0.006574 8.62937 6.58846 3.09960 -0.001521 -0.000756 0.006574 10.67008 6.58846 6.57628 0.001521 -0.000756 -0.006574 19.19181 1.39215 6.40823 0.002568 -0.005750 -0.000631 20.27993 1.39215 3.17961 -0.002568 -0.005750 0.000631 10.19378 6.76225 3.22363 -0.002568 0.005750 0.000631 9.10566 6.76225 6.45225 0.002568 0.005750 -0.000631 3.88107 2.04702 3.21652 -0.001525 0.004842 0.004125 15.41837 2.04702 6.45935 0.001525 0.004842 -0.004125 25.50452 6.10738 6.41533 0.001525 -0.004842 -0.004125 13.96722 6.10738 3.17251 -0.001525 -0.004842 0.004125 23.08663 3.21507 2.70536 -0.001169 -0.002188 0.002386 16.38511 3.21507 6.88248 0.001169 -0.002188 -0.002386 6.29896 4.93933 6.92650 0.001169 0.002188 -0.002386 13.00048 4.93933 2.74938 -0.001169 0.002188 0.002386 13.20500 -0.00000 7.80459 0.029010 -0.000000 -0.006032 6.09444 -0.00000 1.87128 -0.029010 -0.000000 0.006032 12.32422 -0.00000 9.14449 0.009411 -0.000000 0.024403 6.97522 -0.00000 0.53139 -0.009411 -0.000000 -0.024403 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9978122407 eV energy without entropy= -676.9978122407 energy(sigma->0) = -676.99781224 d Force = 0.3067507E-03[ 0.202E-03, 0.411E-03] d Energy = 0.3347970E-03-0.280E-04 d Force = 0.6343210E+00[ 0.634E+00, 0.634E+00] d Ewald = 0.7606436E+00-0.126E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000335 1 .order -0.000318 -0.000428 -0.000208 (g-gl).g = 0.170E-02 g.g = 0.124E-02 gl.gl = 0.264E-02 g(Force) = 0.122E-02 g(Stress)= 0.216E-04 ortho =-0.286E-04 gamma = 0.64342 trial = 0.35057 opt step = 0.68313 (harmonic = 0.68313) maximal distance =0.00226750 next E = -676.997894 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.2019796E-04 (-0.9620055E-02) number of electron 560.0000031 magnetization augmentation part 35.1381699 magnetization free energy = -0.676997795285E+03 energy without entropy= -0.676997795285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.1805465E-03 (-0.2278738E-03) number of electron 560.0000031 magnetization augmentation part 35.1395568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 1.0235 free energy = -0.676997975831E+03 energy without entropy= -0.676997975831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) : 0.1405806E-04 (-0.4648877E-05) number of electron 560.0000031 magnetization augmentation part 35.1397827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 1.0731 1.8208 free energy = -0.676997961773E+03 energy without entropy= -0.676997961773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) : 0.1953507E-05 (-0.2467634E-05) number of electron 560.0000031 magnetization augmentation part 35.1397827 magnetization free energy = -0.676997959820E+03 energy without entropy= -0.676997959820E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8747 2 -35.8747 3 -35.4080 4 -35.4080 5 -35.4683 6 -35.4683 7 -35.4683 8 -35.4683 9 -39.6332 10 -40.4249 11 -39.4489 12 -39.4489 13 -39.3550 14 -39.3550 15 -39.3550 16 -39.3550 17 -95.2306 18 -95.2306 19 -95.2306 20 -95.2306 21 -95.1156 22 -95.1156 23 -95.1156 24 -95.1156 25 -94.2760 26 -94.2760 27 -94.3076 28 -94.3076 29 -93.4879 30 -93.4879 31 -93.4879 32 -93.4879 33 -74.6756 34 -74.6756 35 -74.6756 36 -74.6756 37 -74.6511 38 -74.6511 39 -74.6511 40 -74.6511 41 -74.7338 42 -74.7338 43 -74.7338 44 -74.7338 45 -74.8819 46 -74.8819 47 -74.8819 48 -74.8819 49 -74.8461 50 -74.8461 51 -74.8461 52 -74.8461 53 -74.7208 54 -74.7208 55 -74.7208 56 -74.7208 57 -74.7763 58 -74.7763 59 -74.7763 60 -74.7763 61 -74.4183 62 -74.4183 63 -74.4183 64 -74.4183 65 -75.6599 66 -75.6599 67 -75.3273 68 -75.3273 69 -75.5095 70 -75.5095 71 -75.5095 72 -75.5095 73 -75.1124 74 -75.1125 75 -75.1124 76 -75.1125 77 -75.2093 78 -75.2093 79 -75.2093 80 -75.2093 81 -75.3974 82 -75.3974 83 -75.3974 84 -75.3974 85 -75.3760 86 -75.3760 87 -39.1664 88 -39.1664 89 -38.9185 90 -38.9185 91 -38.3238 92 -38.3238 93 -39.4154 94 -39.4154 95 -38.5574 96 -38.5574 97 -38.5574 98 -38.5574 99 -39.1765 100 -39.1765 101 -39.1765 102 -39.1765 103 -38.4646 104 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10.19258 6.76248 3.22384 -0.005590 0.002898 0.000355 9.10533 6.76248 6.45189 0.005590 0.002898 -0.000355 3.88046 2.04683 3.21702 -0.002150 0.006333 0.003863 15.41744 2.04683 6.45872 0.002150 0.006333 -0.003863 25.50280 6.10787 6.41466 0.002150 -0.006333 -0.003863 13.96583 6.10787 3.17296 -0.002150 -0.006333 0.003863 23.08415 3.21473 2.70570 -0.002856 -0.001723 0.001566 16.38448 3.21473 6.88192 0.002856 -0.001723 -0.001566 6.29911 4.93998 6.92597 0.002856 0.001723 -0.001566 12.99879 4.93998 2.74976 -0.002856 0.001723 0.001566 13.20426 -0.00000 7.80401 0.039107 0.000000 -0.009056 6.09365 -0.00000 1.87172 -0.039107 0.000000 0.009056 12.32393 -0.00000 9.14417 0.009761 0.000000 0.024323 6.97397 -0.00000 0.53156 -0.009761 0.000000 -0.024323 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9979598195 eV energy without entropy= -676.9979598195 energy(sigma->0) = -676.99795982 d Force = 0.1161967E-03[ 0.405E-04, 0.192E-03] d Energy = 0.1475788E-03-0.314E-04 d Force = 0.6016155E+00[ 0.602E+00, 0.602E+00] d Ewald = 0.7215661E+00-0.120E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.2151002E-03 (-0.1064199E-01) number of electron 560.0000033 magnetization augmentation part 35.1382622 magnetization free energy = -0.676998176873E+03 energy without entropy= -0.676998176873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5518 total energy-change (2. order) :-0.2100817E-03 (-0.2614761E-03) number of electron 560.0000033 magnetization augmentation part 35.1395990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 1.0279 free energy = -0.676998386955E+03 energy without entropy= -0.676998386955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.1746984E-04 (-0.6155014E-05) number of electron 560.0000033 magnetization augmentation part 35.1399782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 1.1031 1.5934 free energy = -0.676998369485E+03 energy without entropy= -0.676998369485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4619 total energy-change (2. order) : 0.3907116E-05 (-0.2194954E-05) number of electron 560.0000033 magnetization augmentation part 35.1399782 magnetization free energy = -0.676998365578E+03 energy without entropy= -0.676998365578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.8733 2 -35.8733 3 -35.4070 4 -35.4070 5 -35.4675 6 -35.4675 7 -35.4675 8 -35.4675 9 -39.6303 10 -40.4239 11 -39.4484 12 -39.4484 13 -39.3563 14 -39.3563 15 -39.3563 16 -39.3563 17 -95.2291 18 -95.2291 19 -95.2291 20 -95.2291 21 -95.1164 22 -95.1164 23 -95.1164 24 -95.1164 25 -94.2755 26 -94.2755 27 -94.3078 28 -94.3078 29 -93.4875 30 -93.4875 31 -93.4875 32 -93.4875 33 -74.6795 34 -74.6795 35 -74.6795 36 -74.6795 37 -74.6508 38 -74.6508 39 -74.6508 40 -74.6508 41 -74.7352 42 -74.7352 43 -74.7352 44 -74.7352 45 -74.8780 46 -74.8780 47 -74.8780 48 -74.8780 49 -74.8456 50 -74.8456 51 -74.8456 52 -74.8456 53 -74.7250 54 -74.7250 55 -74.7250 56 -74.7250 57 -74.7750 58 -74.7750 59 -74.7750 60 -74.7750 61 -74.4135 62 -74.4135 63 -74.4135 64 -74.4135 65 -75.6623 66 -75.6623 67 -75.3248 68 -75.3248 69 -75.5093 70 -75.5093 71 -75.5093 72 -75.5093 73 -75.1129 74 -75.1129 75 -75.1129 76 -75.1129 77 -75.2101 78 -75.2101 79 -75.2101 80 -75.2101 81 -75.3972 82 -75.3972 83 -75.3972 84 -75.3972 85 -75.3717 86 -75.3717 87 -39.1707 88 -39.1707 89 -38.9205 90 -38.9205 91 -38.3251 92 -38.3251 93 -39.4154 94 -39.4154 95 -38.5558 96 -38.5558 97 -38.5558 98 -38.5558 99 -39.1749 100 -39.1750 101 -39.1749 102 -39.1750 103 -38.4657 104 -38.4658 105 -38.4657 106 -38.4658 107 -38.8398 108 -38.8398 109 -38.8398 110 -38.8398 111 -38.9888 112 -38.9888 113 -38.9888 114 -38.9888 115 -38.5523 116 -38.5524 117 -38.5523 118 -38.5524 119 -38.9348 120 -38.9348 121 -38.9348 122 -38.9348 123 -38.6191 124 -38.6191 125 -38.6191 126 -38.6191 127 -38.9321 128 -38.9321 129 -39.0004 130 -39.0004 E-fermi : -0.4311 XC(G=0): -8.2850 alpha+bet : -7.3389 Fermi energy: -0.4311314359 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5842 2.00000 2 -28.5842 2.00000 3 -28.1871 2.00000 4 -28.1869 2.00000 5 -28.1824 2.00000 6 -28.1823 2.00000 7 -28.1401 2.00000 8 -28.1400 2.00000 9 -23.5679 2.00000 10 -23.5616 2.00000 11 -23.5079 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----------------------------------------------------------------------------------- 13.46520 -0.00000 3.95813 0.008051 -0.000000 -0.002592 5.83148 -0.00000 5.71738 -0.008051 -0.000000 0.002592 3.08364 -0.00000 9.31824 0.003906 -0.000000 -0.002808 16.21305 -0.00000 0.35727 -0.003906 -0.000000 0.002808 23.25799 4.94144 8.15120 0.004727 0.003311 -0.001805 16.20815 4.94144 1.43620 -0.004727 0.003311 0.001805 6.12342 3.21360 1.48026 -0.004727 -0.003311 0.001805 13.17327 3.21360 8.19526 0.004727 -0.003311 -0.001805 9.64834 -0.00000 4.83776 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.60598 4.07752 4.85978 0.000000 -0.000000 0.000000 14.69071 4.07752 4.81573 0.000000 -0.000000 0.000000 19.98067 3.95801 2.34126 -0.003822 -0.000008 -0.006339 19.48547 3.95801 7.24614 0.003822 -0.000008 0.006339 9.40074 4.19702 7.29020 0.003822 0.000008 0.006339 9.89594 4.19702 2.38532 -0.003822 0.000008 -0.006339 21.64038 5.29998 4.96350 0.001671 -0.004694 -0.001790 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8.14659 0.013038 -0.005273 -0.006752 11.64358 5.01607 1.52892 -0.013038 -0.005273 0.006752 23.13147 5.35727 5.05375 0.004415 -0.000207 0.008619 16.33467 5.35727 4.53366 -0.004415 -0.000207 -0.008619 6.24995 2.79777 4.57771 -0.004415 0.000207 -0.008619 13.04674 2.79777 5.09780 0.004415 0.000207 0.008619 3.45053 2.69429 0.10898 0.006627 0.000744 0.004099 15.84616 2.69429 9.56653 -0.006627 0.000744 -0.004099 25.93089 5.46075 9.52248 -0.006627 -0.000744 -0.004099 13.53525 5.46075 0.06493 0.006627 -0.000744 0.004099 1.16472 -0.00000 3.45238 -0.004762 -0.000000 0.001730 18.13196 -0.00000 6.22313 0.004762 -0.000000 -0.001730 10.02482 -0.00000 6.85259 0.018089 -0.000000 0.004940 9.27187 -0.00000 2.82292 -0.018089 -0.000000 -0.004940 3.84092 2.77205 6.31882 0.001211 0.005121 -0.000982 15.45576 2.77205 3.35670 -0.001211 0.005121 0.000982 25.54049 5.38299 3.31264 -0.001211 -0.005121 0.000982 13.92565 5.38299 6.27476 0.001211 -0.005121 -0.000982 20.66137 5.84270 1.68600 0.007920 -0.005412 -0.004166 18.80476 5.84270 7.90141 -0.007920 -0.005412 0.004166 8.72004 2.31234 7.94546 -0.007920 0.005412 0.004166 10.57665 2.31234 1.73005 0.007920 0.005412 -0.004166 19.90950 2.06183 6.54713 -0.000782 0.004609 -0.008292 19.55663 2.06183 3.04028 0.000782 0.004609 0.008292 9.47191 6.09321 3.08433 0.000782 -0.004609 0.008292 9.82478 6.09321 6.59118 -0.000782 -0.004609 -0.008292 3.73977 3.02090 3.30648 -0.000334 0.001853 -0.000184 15.55692 3.02090 6.36903 0.000334 0.001853 0.000184 25.64164 5.13414 6.32498 0.000334 -0.001853 0.000184 13.82450 5.13414 3.26243 -0.000334 -0.001853 -0.000184 12.28303 -0.00000 8.16314 0.000989 -0.000000 0.002819 7.01365 -0.00000 1.51237 -0.000989 -0.000000 -0.002819 2.02527 -0.00000 2.96796 -0.014060 -0.000000 -0.002587 17.27141 -0.00000 6.70756 0.014060 -0.000000 0.002587 1.45731 -0.00000 4.40517 -0.007590 -0.000000 -0.008405 17.83938 -0.00000 5.27035 0.007590 -0.000000 0.008405 10.93088 -0.00000 7.28538 0.009837 -0.000000 -0.007913 8.36581 -0.00000 2.39013 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1.56671 6.53153 -0.001691 0.004044 -0.006307 18.71182 1.56671 3.05588 0.001691 0.004044 0.006307 8.62709 6.58833 3.09993 0.001691 -0.004044 0.006307 10.66959 6.58833 6.57558 -0.001691 -0.004044 -0.006307 19.18996 1.39226 6.40741 0.010044 0.003745 0.000606 20.27617 1.39226 3.17999 -0.010044 0.003745 -0.000606 10.19145 6.76277 3.22405 -0.010044 -0.003745 -0.000606 9.10524 6.76277 6.45147 0.010044 -0.003745 0.000606 3.87990 2.04675 3.21753 -0.001715 0.000096 0.002681 15.41679 2.04675 6.45799 0.001715 0.000096 -0.002681 25.50152 6.10828 6.41393 0.001715 -0.000096 -0.002681 13.96462 6.10828 3.17347 -0.001715 -0.000096 0.002681 23.08198 3.21437 2.70612 -0.001404 -0.001919 0.002376 16.38416 3.21437 6.88129 0.001404 -0.001919 -0.002376 6.29943 4.94066 6.92534 0.001404 0.001919 -0.002376 12.99726 4.94066 2.75017 -0.001404 0.001919 0.002376 13.20434 -0.00000 7.80321 0.011463 -0.000000 -0.000697 6.09234 -0.00000 1.87230 -0.011463 -0.000000 0.000697 12.32401 -0.00000 9.14414 0.006077 -0.000000 -0.004406 6.97268 -0.00000 0.53138 -0.006077 -0.000000 0.004406 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9983655780 eV energy without entropy= -676.9983655780 energy(sigma->0) = -676.99836558 d Force = 0.3915578E-03[ 0.221E-03, 0.562E-03] d Energy = 0.4057585E-03-0.142E-04 d Force = 0.3067535E+00[ 0.306E+00, 0.307E+00] d Ewald = 0.4675264E+00-0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000406 1 .order -0.000387 -0.000559 -0.000214 (g-gl).g = 0.128E-02 g.g = 0.165E-02 gl.gl = 0.124E-02 g(Force) = 0.164E-02 g(Stress)= 0.139E-04 ortho = 0.983E-04 gamma = 1.03629 trial = 0.31934 opt step = 0.51789 (harmonic = 0.51789) maximal distance =0.00181699 next E = -676.998413 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 17.5 % volume of typ 2: 5.3 % volume of typ 3: 2.2 % volume of typ 4: 2.0 % volume of typ 5: 5.5 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.024 5.997 0.191 8.212 2 2.024 5.997 0.191 8.212 3 2.051 6.052 0.267 8.370 4 2.051 6.052 0.267 8.370 5 2.029 6.012 0.213 8.254 6 2.029 6.012 0.213 8.254 7 2.029 6.012 0.213 8.254 8 2.029 6.012 0.213 8.254 9 0.240 0.364 0.241 0.846 10 0.249 0.369 0.244 0.862 11 0.250 0.380 0.248 0.877 12 0.250 0.380 0.248 0.877 13 0.241 0.361 0.237 0.839 14 0.241 0.361 0.237 0.839 15 0.241 0.361 0.237 0.839 16 0.241 0.361 0.237 0.839 17 1.047 1.896 0.818 3.761 18 1.047 1.896 0.818 3.761 19 1.047 1.896 0.818 3.761 20 1.047 1.896 0.818 3.761 21 1.048 1.899 0.823 3.770 22 1.048 1.899 0.823 3.770 23 1.048 1.899 0.823 3.770 24 1.048 1.899 0.823 3.770 25 1.318 2.856 0.003 4.177 26 1.318 2.856 0.003 4.177 27 1.318 2.852 0.003 4.172 28 1.318 2.852 0.003 4.172 29 1.317 2.854 0.002 4.174 30 1.317 2.854 0.002 4.174 31 1.317 2.854 0.002 4.174 32 1.317 2.854 0.002 4.174 33 1.258 2.927 0.015 4.200 34 1.258 2.927 0.015 4.200 35 1.258 2.927 0.015 4.200 36 1.258 2.927 0.015 4.200 37 1.262 2.925 0.016 4.203 38 1.262 2.925 0.016 4.203 39 1.262 2.925 0.016 4.203 40 1.262 2.925 0.016 4.203 41 1.260 2.918 0.015 4.193 42 1.260 2.918 0.015 4.193 43 1.260 2.918 0.015 4.193 44 1.260 2.918 0.015 4.193 45 1.256 2.917 0.013 4.187 46 1.256 2.917 0.013 4.187 47 1.256 2.917 0.013 4.187 48 1.256 2.917 0.013 4.187 49 1.253 2.935 0.013 4.201 50 1.253 2.935 0.013 4.201 51 1.253 2.935 0.013 4.201 52 1.253 2.935 0.013 4.201 53 1.260 2.920 0.014 4.194 54 1.260 2.920 0.014 4.194 55 1.260 2.920 0.014 4.194 56 1.260 2.920 0.014 4.194 57 1.258 2.921 0.014 4.194 58 1.258 2.921 0.014 4.194 59 1.258 2.921 0.014 4.194 60 1.258 2.921 0.014 4.194 61 1.269 2.896 0.017 4.183 62 1.269 2.896 0.017 4.183 63 1.269 2.896 0.017 4.183 64 1.269 2.896 0.017 4.183 65 1.242 2.953 0.013 4.207 66 1.242 2.953 0.013 4.207 67 1.231 2.993 0.012 4.235 68 1.231 2.993 0.012 4.235 69 1.237 2.972 0.012 4.220 70 1.237 2.972 0.012 4.220 71 1.237 2.972 0.012 4.220 72 1.237 2.972 0.012 4.220 73 1.242 2.962 0.013 4.218 74 1.242 2.962 0.013 4.218 75 1.242 2.962 0.013 4.218 76 1.242 2.962 0.013 4.218 77 1.232 2.985 0.012 4.229 78 1.232 2.985 0.012 4.229 79 1.232 2.985 0.012 4.229 80 1.232 2.985 0.012 4.229 81 1.232 2.985 0.012 4.229 82 1.232 2.985 0.012 4.229 83 1.232 2.985 0.012 4.229 84 1.232 2.985 0.012 4.229 85 1.238 2.963 0.013 4.213 86 1.238 2.963 0.013 4.213 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 0.162 94 0.155 0.006 0.000 0.162 95 0.142 0.006 0.000 0.148 96 0.142 0.006 0.000 0.148 97 0.142 0.006 0.000 0.148 98 0.142 0.006 0.000 0.148 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 0.152 0.006 0.000 0.158 108 0.152 0.006 0.000 0.158 109 0.152 0.006 0.000 0.158 110 0.152 0.006 0.000 0.158 111 0.152 0.006 0.000 0.158 112 0.152 0.006 0.000 0.158 113 0.152 0.006 0.000 0.158 114 0.152 0.006 0.000 0.158 115 0.145 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 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 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 0.155 128 0.148 0.006 0.000 0.155 129 0.150 0.006 0.000 0.156 130 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 111.12 248.23 11.04 370.39 total amount of memory used by VASP MPI-rank0 375309. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 223152. kBytes fftplans : 12962. kBytes grid : 62859. kBytes one-center: 1054. kBytes wavefun : 45282. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 351371.031 User time (sec): 351272.874 System time (sec): 98.157 Elapsed time (sec): 352242.521 Maximum memory used (kb): 484124. Average memory used (kb): N/A Minor page faults: 3331170 Major page faults: 0 Voluntary context switches: 4187