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 2023.02.08 18:09:05 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_550_D2 PREC = Accurate ENCUT = 550 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0010 (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= 0.0012 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0017 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0194 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0008 (will be added to EATOM!!) POSCAR: kainite_222_550_D2 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= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 36555 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 12.67, 12.79, 14.01 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.35, 25.58, 28.02 a.u. SYSTEM = kainite_222_550_D2 POSCAR = kainite_222_550_D2 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 = 550.0 eV 40.42 Ry 6.36 a.u. 37.62 24.36 18.15*2*pi/ulx,y,z ENINI = 550.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-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 = 0.71E-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 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 550.00 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: 44099 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 44086 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 44066 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 44104 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 44110 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 44120 maximum and minimum number of plane-waves per node : 44120 44066 maximum number of plane-waves: 44120 maximum index in each direction: IXMAX= 37 IYMAX= 24 IZMAX= 18 IXMIN= -38 IYMIN= -24 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 160 to avoid them NGY is ok and might be reduce to 98 NGZ is ok and might be reduce to 80 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 426160. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 257001. kBytes fftplans : 15305. kBytes grid : 75154. kBytes one-center: 1054. kBytes wavefun : 47646. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 75 NGY = 49 NGZ = 37 (NGX =300 NGY =196 NGZ =160) gives a total of 135975 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 1676 (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 : 4288 total energy-change (2. order) : 0.4260799E+04 (-0.2941067E+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 = 1785.90888130 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02703110 eigenvalues EBANDS = -877.93559057 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4260.79936242 eV energy without entropy = 4260.82639352 energy(sigma->0) = 4260.81287797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4639014E+04 (-0.4536608E+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 = 1785.90888130 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5516.97687775 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.21489366 eV energy without entropy = -378.21489366 energy(sigma->0) = -378.21489366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3653349E+03 (-0.3638616E+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 = 1785.90888130 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5882.31176601 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.54978191 eV energy without entropy = -743.54978191 energy(sigma->0) = -743.54978191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.7503111E+01 (-0.7483639E+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 = 1785.90888130 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.81487748 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.05289339 eV energy without entropy = -751.05289339 energy(sigma->0) = -751.05289339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.4603421E+00 (-0.4602048E+00) number of electron 559.9999978 magnetization augmentation part 42.7121887 magnetization Broyden mixing: rms(total) = 0.13263E+02 rms(broyden)= 0.13263E+02 rms(prec ) = 0.13768E+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 = 1785.90888130 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.27521961 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.51323551 eV energy without entropy = -751.51323551 energy(sigma->0) = -751.51323551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7795272E+02 (-0.3260457E+02) number of electron 559.9999980 magnetization augmentation part 35.4156304 magnetization Broyden mixing: rms(total) = 0.76784E+01 rms(broyden)= 0.76781E+01 rms(prec ) = 0.77231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7222 1.7222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13883.05533384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.17058989 PAW double counting = 41952.54950048 -41593.13007780 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4999.54055749 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.56051548 eV energy without entropy = -673.56051548 energy(sigma->0) = -673.56051548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1334430E+00 (-0.2167394E+01) number of electron 559.9999981 magnetization augmentation part 35.0329829 magnetization Broyden mixing: rms(total) = 0.12495E+01 rms(broyden)= 0.12495E+01 rms(prec ) = 0.13035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 1.1401 1.6704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14054.52931221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.55747652 PAW double counting = 61834.45921725 -61477.48545194 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4838.14125142 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.69395852 eV energy without entropy = -673.69395852 energy(sigma->0) = -673.69395852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1627700E+00 (-0.1265042E+00) number of electron 559.9999980 magnetization augmentation part 35.2927695 magnetization Broyden mixing: rms(total) = 0.40213E+00 rms(broyden)= 0.40212E+00 rms(prec ) = 0.44740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 1.0728 2.0565 1.4951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.24960145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.42481779 PAW double counting = 64896.42421559 -64540.27730933 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4826.29867436 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.53118849 eV energy without entropy = -673.53118849 energy(sigma->0) = -673.53118849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1262774E-02 (-0.2405879E-01) number of electron 559.9999980 magnetization augmentation part 35.2410893 magnetization Broyden mixing: rms(total) = 0.10622E+00 rms(broyden)= 0.10622E+00 rms(prec ) = 0.12958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 2.3907 1.6429 1.0962 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.12419845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.41692722 PAW double counting = 66455.32375210 -66100.30784342 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4785.28392644 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.52992572 eV energy without entropy = -673.52992572 energy(sigma->0) = -673.52992572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7807032E-02 (-0.5881349E-02) number of electron 559.9999980 magnetization augmentation part 35.2150507 magnetization Broyden mixing: rms(total) = 0.53940E-01 rms(broyden)= 0.53938E-01 rms(prec ) = 0.64574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 2.3133 2.0063 1.1967 1.1967 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.71145434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.16503039 PAW double counting = 66776.78845579 -66421.87447261 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4774.35065524 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.53773275 eV energy without entropy = -673.53773275 energy(sigma->0) = -673.53773275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2606124E-02 (-0.1191316E-02) number of electron 559.9999980 magnetization augmentation part 35.2247439 magnetization Broyden mixing: rms(total) = 0.25736E-01 rms(broyden)= 0.25735E-01 rms(prec ) = 0.33903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 2.5797 2.2111 1.4298 1.0467 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14122.78773825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.22818643 PAW double counting = 66712.89565964 -66357.85692098 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.46488897 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54033887 eV energy without entropy = -673.54033887 energy(sigma->0) = -673.54033887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2736013E-03 (-0.4225802E-03) number of electron 559.9999980 magnetization augmentation part 35.2221468 magnetization Broyden mixing: rms(total) = 0.83421E-02 rms(broyden)= 0.83403E-02 rms(prec ) = 0.13430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5687 2.7620 2.4702 1.5564 1.1333 0.9977 1.0305 1.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.15710050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.38295053 PAW double counting = 66700.69369201 -66345.61583761 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4769.28968017 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54061247 eV energy without entropy = -673.54061247 energy(sigma->0) = -673.54061247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2657624E-04 (-0.1502815E-03) number of electron 559.9999980 magnetization augmentation part 35.2246038 magnetization Broyden mixing: rms(total) = 0.57170E-02 rms(broyden)= 0.57163E-02 rms(prec ) = 0.73696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6190 3.1378 2.3518 1.9083 1.2317 1.2317 0.9817 1.0545 1.0545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.02186995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.39207756 PAW double counting = 66684.47357739 -66329.36300729 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.46678004 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54063905 eV energy without entropy = -673.54063905 energy(sigma->0) = -673.54063905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1570936E-04 (-0.5437799E-04) number of electron 559.9999980 magnetization augmentation part 35.2239170 magnetization Broyden mixing: rms(total) = 0.32906E-02 rms(broyden)= 0.32900E-02 rms(prec ) = 0.39092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 3.3915 2.4199 1.9050 1.4566 1.1281 1.1281 0.9450 1.0455 1.0455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.60988497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.40821893 PAW double counting = 66693.28195680 -66338.18341383 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.88289495 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54065476 eV energy without entropy = -673.54065476 energy(sigma->0) = -673.54065476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.4832676E-05 (-0.8635743E-05) number of electron 559.9999980 magnetization augmentation part 35.2239170 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.64731190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.40430248 PAW double counting = 66687.72471627 -66332.63007697 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.83764307 atomic energy EATOM = 35773.57104949 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54064993 eV energy without entropy = -673.54064993 energy(sigma->0) = -673.54064993 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2615 2 -35.2615 3 -34.9181 4 -34.9181 5 -34.8522 6 -34.8522 7 -34.8522 8 -34.8522 9 -39.3472 10 -39.2602 11 -38.7635 12 -38.7635 13 -38.6762 14 -38.6762 15 -38.6762 16 -38.6762 17 -94.7947 18 -94.7947 19 -94.7947 20 -94.7947 21 -94.5485 22 -94.5485 23 -94.5485 24 -94.5485 25 -93.8965 26 -93.8965 27 -93.6493 28 -93.6493 29 -93.2025 30 -93.2025 31 -93.2025 32 -93.2025 33 -74.0398 34 -74.0398 35 -74.0398 36 -74.0398 37 -74.1944 38 -74.1944 39 -74.1944 40 -74.1944 41 -74.3494 42 -74.3494 43 -74.3494 44 -74.3494 45 -74.4952 46 -74.4952 47 -74.4952 48 -74.4952 49 -74.3191 50 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-6.0661 2.00000 145 -6.0598 2.00000 146 -6.0391 2.00000 147 -5.8930 2.00000 148 -5.8732 2.00000 149 -5.7050 2.00000 150 -5.6387 2.00000 151 -5.3817 2.00000 152 -5.3661 2.00000 153 -5.3614 2.00000 154 -5.3290 2.00000 155 -5.1613 2.00000 156 -5.0764 2.00000 157 -4.9542 2.00000 158 -4.7167 2.00000 159 -4.6939 2.00000 160 -4.6336 2.00000 161 -4.6023 2.00000 162 -4.4856 2.00000 163 -4.4197 2.00000 164 -4.3175 2.00000 165 -4.2104 2.00000 166 -4.0790 2.00000 167 -3.9529 2.00000 168 -3.9097 2.00000 169 -3.8730 2.00000 170 -3.7502 2.00000 171 -3.6953 2.00000 172 -3.5748 2.00000 173 -3.5648 2.00000 174 -3.5452 2.00000 175 -3.5415 2.00000 176 -3.4672 2.00000 177 -3.4080 2.00000 178 -3.3422 2.00000 179 -3.3211 2.00000 180 -3.3209 2.00000 181 -3.2600 2.00000 182 -3.2265 2.00000 183 -3.2208 2.00000 184 -3.1694 2.00000 185 -3.1545 2.00000 186 -3.1088 2.00000 187 -3.1062 2.00000 188 -3.0851 2.00000 189 -3.0807 2.00000 190 -3.0579 2.00000 191 -2.9599 2.00000 192 -2.9515 2.00000 193 -2.9513 2.00000 194 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-0.193416 0.373303 -0.005488 15.18416 2.02927 6.36456 0.193416 0.373303 0.005488 25.02126 6.06193 6.36456 0.193416 -0.373303 0.005488 13.51972 6.06193 3.09244 -0.193416 -0.373303 -0.005488 22.44384 3.31739 2.77090 0.313948 -0.426446 0.163345 16.09713 3.31739 6.68609 -0.313948 -0.426446 -0.163345 6.26003 4.77381 6.68609 -0.313948 0.426446 -0.163345 12.60674 4.77381 2.77090 0.313948 0.426446 0.163345 12.96977 0.00000 7.57505 -0.188279 -0.000000 0.637516 5.89701 0.00000 1.88194 0.188279 -0.000000 -0.637516 12.00368 0.00000 8.95861 0.616898 -0.000000 -0.715226 6.86309 0.00000 0.49838 -0.616898 -0.000000 0.715226 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -685.6841663914 eV energy without entropy= -685.6841663914 energy(sigma->0) = -685.68416639 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1687996E+01 (-0.4819487E+02) number of electron 559.9999985 magnetization augmentation part 35.6232559 magnetization free energy = -0.671852658331E+03 energy without entropy= -0.671852658331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5640784E+00 (-0.1523888E+01) number of electron 559.9999985 magnetization augmentation part 35.3976003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 1.0520 free energy = -0.672416736775E+03 energy without entropy= -0.672416736775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2846944E+00 (-0.1298431E+00) number of electron 559.9999985 magnetization augmentation part 35.1245237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 1.1357 1.8464 free energy = -0.672132042356E+03 energy without entropy= -0.672132042356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6013053E-01 (-0.2483108E-01) number of electron 559.9999985 magnetization augmentation part 35.1911900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 2.5091 1.0020 1.0020 free energy = -0.672071911826E+03 energy without entropy= -0.672071911826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4020826E-02 (-0.5257001E-02) number of electron 559.9999985 magnetization augmentation part 35.2063262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 2.4976 1.1617 1.1617 0.8757 free energy = -0.672067891000E+03 energy without entropy= -0.672067891000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8583953E-03 (-0.1527338E-02) number of electron 559.9999985 magnetization augmentation part 35.2062845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.5312 1.3035 1.3035 0.9160 0.9160 free energy = -0.672067032605E+03 energy without entropy= -0.672067032605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6068056E-03 (-0.2052728E-03) number of electron 559.9999985 magnetization augmentation part 35.2099528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.0811 2.0811 1.1420 0.9788 1.0170 1.0170 free energy = -0.672066425799E+03 energy without entropy= -0.672066425799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1397930E-03 (-0.5447114E-04) number of electron 559.9999985 magnetization augmentation part 35.2113803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 2.5426 1.7973 1.5417 0.9388 0.9388 1.0343 1.0343 free energy = -0.672066286006E+03 energy without entropy= -0.672066286006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5094089E-04 (-0.1491588E-04) number of electron 559.9999985 magnetization augmentation part 35.2115433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 2.2641 2.2641 2.0317 1.0247 1.0247 1.1454 0.9133 0.9133 free energy = -0.672066235065E+03 energy without entropy= -0.672066235065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3149158E-05 (-0.6068218E-05) number of electron 559.9999985 magnetization augmentation part 35.2115433 magnetization free energy = -0.672066231916E+03 energy without entropy= -0.672066231916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1998 2 -35.1998 3 -34.8589 4 -34.8589 5 -35.0077 6 -35.0077 7 -35.0077 8 -35.0077 9 -38.9967 10 -38.8520 11 -39.0117 12 -39.0117 13 -38.9515 14 -38.9515 15 -38.9515 16 -38.9515 17 -95.0924 18 -95.0924 19 -95.0924 20 -95.0924 21 -94.7779 22 -94.7779 23 -94.7779 24 -94.7779 25 -93.8058 26 -93.8058 27 -93.4001 28 -93.4001 29 -93.3132 30 -93.3132 31 -93.3132 32 -93.3132 33 -74.6114 34 -74.6114 35 -74.6114 36 -74.6114 37 -74.9209 38 -74.9209 39 -74.9209 40 -74.9209 41 -74.5070 42 -74.5070 43 -74.5070 44 -74.5070 45 -74.2690 46 -74.2690 47 -74.2690 48 -74.2690 49 -74.0634 50 -74.0634 51 -74.0634 52 -74.0634 53 -74.3818 54 -74.3818 55 -74.3818 56 -74.3818 57 -74.5707 58 -74.5707 59 -74.5707 60 -74.5707 61 -74.0367 62 -74.0367 63 -74.0367 64 -74.0367 65 -76.1985 66 -76.1985 67 -75.8184 68 -75.8184 69 -75.1822 70 -75.1822 71 -75.1822 72 -75.1822 73 -74.7840 74 -74.7841 75 -74.7840 76 -74.7841 77 -75.1906 78 -75.1906 79 -75.1906 80 -75.1906 81 -75.1764 82 -75.1764 83 -75.1764 84 -75.1764 85 -75.3025 86 -75.3025 87 -39.3191 88 -39.3191 89 -41.0428 90 -41.0428 91 -38.4067 92 -38.4067 93 -41.5099 94 -41.5099 95 -38.2471 96 -38.2471 97 -38.2471 98 -38.2471 99 -39.3461 100 -39.3461 101 -39.3461 102 -39.3461 103 -37.9014 104 -37.9013 105 -37.9014 106 -37.9013 107 -39.7590 108 -39.7590 109 -39.7590 110 -39.7590 111 -39.2134 112 -39.2134 113 -39.2134 114 -39.2134 115 -40.2080 116 -40.2080 117 -40.2080 118 -40.2080 119 -38.7160 120 -38.7159 121 -38.7160 122 -38.7159 123 -38.8126 124 -38.8125 125 -38.8126 126 -38.8125 127 -38.6492 128 -38.6492 129 -39.1108 130 -39.1108 E-fermi : -0.1488 XC(G=0): -8.5576 alpha+bet : -7.7429 Fermi energy: -0.1488388553 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9236 2.00000 2 -27.9236 2.00000 3 -27.7421 2.00000 4 -27.7419 2.00000 5 -27.7347 2.00000 6 -27.7346 2.00000 7 -27.6000 2.00000 8 -27.6000 2.00000 9 -23.1998 2.00000 10 -23.1911 2.00000 11 -23.1318 2.00000 12 -23.1301 2.00000 13 -22.8589 2.00000 14 -22.8528 2.00000 15 -22.7962 2.00000 16 -22.7909 2.00000 17 -21.2005 2.00000 18 -21.1842 2.00000 19 -21.0742 2.00000 20 -21.0612 2.00000 21 -20.4399 2.00000 22 -20.3792 2.00000 23 -20.2933 2.00000 24 -20.2389 2.00000 25 -20.0640 2.00000 26 -20.0614 2.00000 27 -19.9714 2.00000 28 -19.9690 2.00000 29 -19.9382 2.00000 30 -19.9337 2.00000 31 -19.8875 2.00000 32 -19.8856 2.00000 33 -19.8705 2.00000 34 -19.8699 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6.92753 3.695565 -0.000000 -4.240794 9.22758 -0.00000 2.62072 -3.695565 -0.000000 4.240794 3.65611 2.79032 6.20563 1.623746 1.686394 0.726820 15.26257 2.79032 3.34261 -1.623746 1.686394 -0.726820 25.11289 5.34367 3.37022 -1.623746 -1.686394 -0.726820 13.50644 5.34367 6.23323 1.623746 -1.686394 0.726820 20.06309 5.83182 1.46614 2.394621 -3.033607 -1.814227 18.55624 5.83182 8.13731 -2.394621 -3.033607 1.814227 8.70591 2.30217 8.10971 -2.394621 3.033607 1.814227 10.21277 2.30217 1.43853 2.394621 3.033607 -1.814227 19.58804 2.16024 6.24333 1.142692 3.737539 -1.621140 19.03130 2.16024 3.36012 -1.142692 3.737539 1.621140 9.18097 5.97374 3.33252 -1.142692 -3.737539 1.621140 9.73771 5.97374 6.21573 1.142692 -3.737539 -1.621140 3.59596 3.02691 3.25130 0.960777 0.152568 0.626802 15.32272 3.02691 6.29694 -0.960777 0.152568 -0.626802 25.17305 5.10708 6.32454 -0.960777 -0.152568 -0.626802 13.44628 5.10708 3.27890 0.960777 -0.152568 0.626802 12.06195 -0.00000 8.02608 0.224375 -0.000000 -1.018315 6.85673 -0.00000 1.52216 -0.224375 -0.000000 1.018315 1.58523 -0.00000 2.23511 -0.742802 -0.000000 0.256325 17.33345 -0.00000 7.31313 0.742802 -0.000000 -0.256325 0.10150 -0.00000 2.87164 -0.814372 -0.000000 2.132587 18.81718 -0.00000 6.67660 0.814372 -0.000000 -2.132587 10.68707 -0.00000 7.18783 -0.628551 -0.000000 0.264804 8.23161 -0.00000 2.36041 0.628551 -0.000000 -0.264804 9.21914 -0.00000 7.68840 -2.653152 -0.000000 4.161220 9.69954 -0.00000 1.85984 2.653152 -0.000000 -4.161220 4.31731 2.45532 6.89680 -0.213604 0.151628 -0.226835 14.60137 2.45532 2.65144 0.213604 0.151628 0.226835 24.45170 5.67867 2.67904 0.213604 -0.151628 0.226835 14.16763 5.67867 6.92440 -0.213604 -0.151628 -0.226835 3.09894 2.05437 6.01525 -1.253616 -1.712110 -0.528732 15.81974 2.05437 3.53299 1.253616 -1.712110 0.528732 25.67006 6.07962 3.56059 1.253616 1.712110 0.528732 12.94927 6.07962 6.04285 -1.253616 1.712110 -0.528732 21.07047 5.95887 1.40249 -0.957549 0.097306 0.188302 17.54886 5.95887 8.20096 0.957549 0.097306 -0.188302 7.69853 2.17512 8.17335 0.957549 -0.097306 -0.188302 11.22015 2.17512 1.37489 -0.957549 -0.097306 0.188302 19.67392 6.51857 1.93068 -1.219481 2.378687 2.107224 18.94542 6.51857 7.67277 1.219481 2.378687 -2.107224 9.09509 1.61542 7.64516 1.219481 -2.378687 -2.107224 9.82359 1.61542 1.90308 -1.219481 -2.378687 2.107224 20.44791 1.75695 6.23341 1.306803 -0.768050 0.015746 18.17143 1.75695 3.37003 -1.306803 -0.768050 -0.015746 8.32110 6.37703 3.34243 -1.306803 0.768050 -0.015746 10.59758 6.37703 6.20581 1.306803 0.768050 0.015746 19.00590 1.58948 6.64699 -2.416539 -2.158458 2.001951 19.61343 1.58948 2.95645 2.416539 -2.158458 -2.001951 9.76310 6.54451 2.92885 2.416539 2.158458 -2.001951 9.15558 6.54451 6.61939 -2.416539 2.158458 2.001951 3.68690 2.05811 3.11501 -0.093157 -0.204360 -0.064912 15.23178 2.05811 6.43324 0.093157 -0.204360 0.064912 25.08211 6.07588 6.46084 0.093157 0.204360 0.064912 13.53723 6.07588 3.14261 -0.093157 0.204360 -0.064912 22.49698 3.31425 2.85305 -0.848755 0.057741 -0.555049 16.12235 3.31425 6.75039 0.848755 0.057741 0.555049 6.27202 4.81973 6.72279 0.848755 -0.057741 0.555049 12.64666 4.81973 2.82545 -0.848755 -0.057741 -0.555049 12.99945 -0.00000 7.67298 -0.292807 -0.000000 0.250667 5.91923 -0.00000 1.87526 0.292807 -0.000000 -0.250667 12.07466 -0.00000 8.99402 0.160477 -0.000000 0.589994 6.84402 -0.00000 0.55422 -0.160477 -0.000000 -0.589994 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.0995703288 eV energy without entropy= -684.0995703288 energy(sigma->0) = -684.09957033 d Force =-0.1879793E+01[-0.715E+01, 0.339E+01] d Energy =-0.1584596E+01-0.295E+00 d Force = 0.1539669E+03[ 0.126E+03, 0.182E+03] d Ewald = 0.7447952E+02 0.795E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.584596 1 .order 1.758283 -3.541991 7.058557 (g-gl).g = 0.354E+01 g.g = 0.354E+01 gl.gl = 0.000E+00 g(Force) = 0.338E+01 g(Stress)= 0.167E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35669 (harmonic = 0.33413) maximal distance =0.02288992 next E = -686.323747 (d E = -0.63958) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2153349E+01 (-0.2000332E+02) number of electron 559.9999990 magnetization augmentation part 34.9962832 magnetization free energy = -0.674219583944E+03 energy without entropy= -0.674219583944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1179508E+00 (-0.6441744E+00) number of electron 559.9999991 magnetization augmentation part 35.1835172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 1.3504 free energy = -0.674337534719E+03 energy without entropy= -0.674337534719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1026525E+00 (-0.5528094E-01) number of electron 559.9999991 magnetization augmentation part 35.2929237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 1.0289 1.9552 free energy = -0.674234882220E+03 energy without entropy= -0.674234882220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1506433E-01 (-0.1124392E-01) number of electron 559.9999991 magnetization augmentation part 35.2288852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.0765 1.0496 1.0496 free energy = -0.674219817892E+03 energy without entropy= -0.674219817892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8455249E-03 (-0.1037647E-02) number of electron 559.9999991 magnetization augmentation part 35.2241382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.1693 0.8899 1.2757 1.2757 free energy = -0.674218972367E+03 energy without entropy= -0.674218972367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.3490124E-03 (-0.2018169E-03) number of electron 559.9999991 magnetization augmentation part 35.2160185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 1.9150 1.9150 0.9692 0.9692 1.1080 free energy = -0.674218623355E+03 energy without entropy= -0.674218623355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1298627E-03 (-0.3961546E-04) number of electron 559.9999991 magnetization augmentation part 35.2139557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.2160 2.2160 1.1527 1.1527 0.9411 0.9411 free energy = -0.674218493492E+03 energy without entropy= -0.674218493492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4597522E-04 (-0.1722127E-04) number of electron 559.9999991 magnetization augmentation part 35.2133745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 2.4457 1.8268 1.8268 1.1035 0.9023 1.0340 1.0340 free energy = -0.674218447517E+03 energy without entropy= -0.674218447517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9872339E-05 (-0.7018631E-05) number of electron 559.9999991 magnetization augmentation part 35.2133745 magnetization free energy = -0.674218437644E+03 energy without entropy= -0.674218437644E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2369 2 -35.2369 3 -34.8922 4 -34.8922 5 -34.9082 6 -34.9082 7 -34.9082 8 -34.9082 9 -39.2206 10 -39.1066 11 -38.8553 12 -38.8553 13 -38.7788 14 -38.7788 15 -38.7788 16 -38.7788 17 -94.9045 18 -94.9045 19 -94.9045 20 -94.9045 21 -94.6316 22 -94.6316 23 -94.6316 24 -94.6316 25 -93.8610 26 -93.8610 27 -93.5566 28 -93.5566 29 -93.2400 30 -93.2400 31 -93.2400 32 -93.2400 33 -74.2474 34 -74.2474 35 -74.2474 36 -74.2474 37 -74.4594 38 -74.4594 39 -74.4594 40 -74.4594 41 -74.4073 42 -74.4073 43 -74.4073 44 -74.4073 45 -74.4087 46 -74.4087 47 -74.4087 48 -74.4087 49 -74.2206 50 -74.2207 51 -74.2206 52 -74.2207 53 -74.3052 54 -74.3052 55 -74.3052 56 -74.3052 57 -74.4687 58 -74.4687 59 -74.4687 60 -74.4687 61 -73.9574 62 -73.9574 63 -73.9574 64 -73.9574 65 -76.3478 66 -76.3478 67 -76.0949 68 -76.0949 69 -75.1291 70 -75.1291 71 -75.1291 72 -75.1291 73 -74.6372 74 -74.6372 75 -74.6372 76 -74.6372 77 -75.0551 78 -75.0551 79 -75.0551 80 -75.0551 81 -75.0326 82 -75.0326 83 -75.0326 84 -75.0326 85 -75.1980 86 -75.1980 87 -39.4957 88 -39.4957 89 -40.6512 90 -40.6512 91 -38.7823 92 -38.7823 93 -40.6530 94 -40.6530 95 -38.3137 96 -38.3137 97 -38.3137 98 -38.3137 99 -38.8362 100 -38.8363 101 -38.8362 102 -38.8363 103 -37.9298 104 -37.9298 105 -37.9298 106 -37.9298 107 -38.9246 108 -38.9246 109 -38.9246 110 -38.9246 111 -38.7655 112 -38.7655 113 -38.7655 114 -38.7655 115 -39.2597 116 -39.2598 117 -39.2597 118 -39.2598 119 -38.5298 120 -38.5298 121 -38.5298 122 -38.5298 123 -38.4314 124 -38.4313 125 -38.4314 126 -38.4313 127 -38.6196 128 -38.6196 129 -38.8170 130 -38.8170 E-fermi : -0.1701 XC(G=0): -8.5882 alpha+bet : -7.7961 Fermi energy: -0.1700567834 k-point 1 : 0.0000 0.0000 0.0000 band 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1.57675 1.88345 0.317912 0.072642 0.524245 20.42963 1.73855 6.18391 0.193014 -0.003246 -0.053053 18.13929 1.73855 3.32532 -0.193014 -0.003246 0.053053 8.29748 6.36791 3.31548 -0.193014 0.003246 0.053053 10.58781 6.36791 6.17406 0.193014 0.003246 -0.053053 18.96851 1.54461 6.59915 -0.425468 0.225012 0.492634 19.60041 1.54461 2.91008 0.425468 0.225012 -0.492634 9.75860 6.56185 2.90024 0.425468 -0.225012 -0.492634 9.12669 6.56185 6.58930 -0.425468 -0.225012 0.492634 3.68414 2.03960 3.10048 -0.159014 0.169883 -0.028014 15.20115 2.03960 6.38907 0.159014 0.169883 0.028014 25.04297 6.06686 6.39891 0.159014 -0.169883 0.028014 13.52596 6.06686 3.11032 -0.159014 -0.169883 -0.028014 22.46281 3.31623 2.80023 -0.067641 -0.263625 -0.077088 16.10611 3.31623 6.70900 0.067641 -0.263625 0.077088 6.26429 4.79023 6.69915 0.067641 0.263625 0.077088 12.62100 4.79023 2.79039 -0.067641 0.263625 -0.077088 12.98039 -0.00000 7.61002 -0.224292 0.000000 0.505903 5.90490 -0.00000 1.87952 0.224292 0.000000 -0.505903 12.02898 -0.00000 8.97122 0.446289 0.000000 -0.275248 6.85631 -0.00000 0.51832 -0.446289 0.000000 0.275248 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.3220645019 eV energy without entropy= -686.3220645018 energy(sigma->0) = -686.32206450 d Force = 0.2330029E+01[ 0.869E-01, 0.457E+01] d Energy = 0.2222494E+01 0.108E+00 d Force =-0.9203479E+02[-0.103E+03,-0.806E+02] d Ewald =-0.4125036E+02-0.508E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6595501E+00 (-0.1165004E+02) number of electron 559.9999964 magnetization augmentation part 35.4160092 magnetization free energy = -0.674877997656E+03 energy without entropy= -0.674877997656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4360848E-01 (-0.3099610E+00) number of electron 559.9999964 magnetization augmentation part 35.1147168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 1.1991 free energy = -0.674834389179E+03 energy without entropy= -0.674834389179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7435870E-01 (-0.2611244E-01) number of electron 559.9999964 magnetization augmentation part 34.9892906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 1.1422 1.9247 free energy = -0.674760030483E+03 energy without entropy= -0.674760030483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1007840E-01 (-0.5799237E-02) number of electron 559.9999964 magnetization augmentation part 35.0783923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.5173 1.0530 1.0530 free energy = -0.674749952084E+03 energy without entropy= -0.674749952084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2185342E-03 (-0.8263249E-03) number of electron 559.9999964 magnetization augmentation part 35.0782782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 2.3280 1.2218 1.2218 0.9465 free energy = -0.674749733550E+03 energy without entropy= -0.674749733550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1921093E-03 (-0.2014358E-03) number of electron 559.9999964 magnetization augmentation part 35.0788362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.3030 1.4333 1.4333 0.9189 0.9189 free energy = -0.674749541441E+03 energy without entropy= -0.674749541441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4604628E-04 (-0.3187175E-04) number of electron 559.9999964 magnetization augmentation part 35.0802490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.2189 1.9026 1.3716 0.9470 1.0374 1.0374 free energy = -0.674749495394E+03 energy without entropy= -0.674749495394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.2137062E-04 (-0.7981768E-05) number of electron 559.9999964 magnetization augmentation part 35.0816003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 2.5619 1.7608 1.7608 0.9622 0.9622 1.0314 1.0314 free energy = -0.674749474024E+03 energy without entropy= -0.674749474024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.6804898E-05 (-0.2121501E-05) number of electron 559.9999964 magnetization augmentation part 35.0816003 magnetization free energy = -0.674749467219E+03 energy without entropy= -0.674749467219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3389 2 -35.3389 3 -34.9849 4 -34.9849 5 -34.9634 6 -34.9634 7 -34.9634 8 -34.9634 9 -39.5111 10 -39.3352 11 -38.9851 12 -38.9851 13 -38.7589 14 -38.7589 15 -38.7589 16 -38.7589 17 -95.0273 18 -95.0273 19 -95.0273 20 -95.0273 21 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2.00000 227 -1.8645 2.00000 228 -1.8308 2.00000 229 -1.7167 2.00000 230 -1.6899 2.00000 231 -1.6195 2.00000 232 -1.6192 2.00000 233 -1.6153 2.00000 234 -1.5585 2.00000 235 -1.5446 2.00000 236 -1.4974 2.00000 237 -1.4842 2.00000 238 -1.4704 2.00000 239 -1.4595 2.00000 240 -1.4454 2.00000 241 -1.4204 2.00000 242 -1.3680 2.00000 243 -1.3139 2.00000 244 -1.3056 2.00000 245 -1.2886 2.00000 246 -1.2314 2.00000 247 -1.1839 2.00000 248 -1.1782 2.00000 249 -1.1140 2.00000 250 -1.1126 2.00000 251 -1.1002 2.00000 252 -1.0709 2.00000 253 -1.0701 2.00000 254 -1.0413 2.00000 255 -1.0246 2.00000 256 -0.9720 2.00000 257 -0.9702 2.00000 258 -0.9664 2.00000 259 -0.9506 2.00000 260 -0.9467 2.00000 261 -0.9373 2.00000 262 -0.9341 2.00000 263 -0.9008 2.00000 264 -0.9005 2.00000 265 -0.8449 2.00000 266 -0.8240 2.00000 267 -0.7893 2.00000 268 -0.7675 2.00000 269 -0.7503 2.00000 270 -0.7478 2.00000 271 -0.7309 2.00000 272 -0.6803 2.00000 273 -0.6706 2.00000 274 -0.6496 2.00000 275 -0.5988 2.00000 276 -0.5758 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-0.015753 0.027790 12.92926 6.10855 6.04556 0.103845 -0.015753 -0.027790 21.04117 5.97880 1.41661 0.528608 0.073513 0.028476 17.56080 5.97880 8.21141 -0.528608 0.073513 -0.028476 7.71551 2.17238 8.18135 -0.528608 -0.073513 -0.028476 11.19587 2.17238 1.38656 0.528608 -0.073513 0.028476 19.66335 6.54441 1.96203 0.219994 -0.600406 0.145004 18.93862 6.54441 7.66599 -0.219994 -0.600406 -0.145004 9.09332 1.60677 7.63593 -0.219994 0.600406 -0.145004 9.81806 1.60677 1.93197 0.219994 0.600406 0.145004 20.45188 1.75485 6.24754 0.414718 -0.237774 0.003300 18.15010 1.75485 3.38048 -0.414718 -0.237774 -0.003300 8.30480 6.39632 3.35043 -0.414718 0.237774 -0.003300 10.60658 6.39632 6.21748 0.414718 0.237774 0.003300 18.97583 1.58435 6.68446 -0.039756 0.348667 0.301904 19.62614 1.58435 2.94355 0.039756 0.348667 -0.301904 9.78084 6.56682 2.91350 0.039756 -0.348667 -0.301904 9.13053 6.56682 6.65441 -0.039756 -0.348667 0.301904 3.68183 2.06437 3.11969 -0.012700 -0.085292 0.010356 15.22955 2.06437 6.44822 0.012700 -0.085292 -0.010356 25.07485 6.08680 6.47827 0.012700 0.085292 -0.010356 13.52713 6.08680 3.14974 -0.012700 0.085292 0.010356 22.47892 3.31612 2.85750 -0.207836 -0.052607 -0.110402 16.12306 3.31612 6.77052 0.207836 -0.052607 0.110402 6.27776 4.83505 6.74047 0.207836 0.052607 0.110402 12.63362 4.83505 2.82744 -0.207836 0.052607 -0.110402 12.98799 -0.00000 7.70059 0.158242 0.000000 -0.074097 5.92338 -0.00000 1.86732 -0.158242 0.000000 0.074097 12.08074 -0.00000 9.00966 0.028567 0.000000 -0.064705 6.83063 -0.00000 0.55824 -0.028567 0.000000 0.064705 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.7337130058 eV energy without entropy= -686.7337130058 energy(sigma->0) = -686.73371301 d Force = 0.3831469E+00[-0.339E+00, 0.111E+01] d Energy = 0.4116485E+00-0.285E-01 d Force = 0.3242487E+02[ 0.310E+02, 0.338E+02] d Ewald =-0.4453968E+02 0.770E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.411649 1 .order -0.416932 -1.213377 0.379514 (g-gl).g = 0.142E+01 g.g = 0.140E+01 gl.gl = 0.354E+01 g(Force) = 0.132E+01 g(Stress)= 0.827E-01 ortho =-0.230E-01 gamma = 0.40225 trial = 0.87134 opt step = 0.66056 (harmonic = 0.66374) maximal distance =0.03780833 next E = -686.779691 (d E = -0.45763) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2582840E-01 (-0.6811891E+00) number of electron 559.9999973 magnetization augmentation part 35.0379444 magnetization free energy = -0.674775302428E+03 energy without entropy= -0.674775302428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3951918E-02 (-0.1817489E-01) number of electron 559.9999973 magnetization augmentation part 35.1111341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 1.3158 free energy = -0.674771350510E+03 energy without entropy= -0.674771350510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4101260E-02 (-0.1512503E-02) number of electron 559.9999973 magnetization augmentation part 35.1386274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 1.0691 1.9383 free energy = -0.674767249250E+03 energy without entropy= -0.674767249250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4374587E-03 (-0.3360491E-03) number of electron 559.9999973 magnetization augmentation part 35.1165997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.4070 1.0560 1.0560 free energy = -0.674766811791E+03 energy without entropy= -0.674766811791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3098523E-04 (-0.4100038E-04) number of electron 559.9999973 magnetization augmentation part 35.1160493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 2.2717 0.9655 1.2054 1.2054 free energy = -0.674766842776E+03 energy without entropy= -0.674766842776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6941387E-05 (-0.7822426E-05) number of electron 559.9999973 magnetization augmentation part 35.1160493 magnetization free energy = -0.674766849717E+03 energy without entropy= -0.674766849717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3162 2 -35.3162 3 -34.9620 4 -34.9620 5 -34.9489 6 -34.9489 7 -34.9489 8 -34.9489 9 -39.4470 10 -39.2807 11 -38.9523 12 -38.9523 13 -38.7627 14 -38.7627 15 -38.7627 16 -38.7627 17 -94.9993 18 -94.9993 19 -94.9993 20 -94.9993 21 -94.7016 22 -94.7016 23 -94.7016 24 -94.7016 25 -93.8295 26 -93.8295 27 -93.5694 28 -93.5694 29 -93.2392 30 -93.2392 31 -93.2392 32 -93.2392 33 -74.1767 34 -74.1767 35 -74.1767 36 -74.1767 37 -74.3622 38 -74.3622 39 -74.3622 40 -74.3622 41 -74.4730 42 -74.4730 43 -74.4730 44 -74.4730 45 -74.6546 46 -74.6546 47 -74.6546 48 -74.6546 49 -74.3954 50 -74.3954 51 -74.3954 52 -74.3954 53 -74.3184 54 -74.3184 55 -74.3184 56 -74.3184 57 -74.5299 58 -74.5299 59 -74.5299 60 -74.5299 61 -74.0196 62 -74.0195 63 -74.0196 64 -74.0195 65 -76.4855 66 -76.4855 67 -76.1346 68 -76.1346 69 -75.1229 70 -75.1229 71 -75.1229 72 -75.1229 73 -74.7603 74 -74.7603 75 -74.7603 76 -74.7603 77 -75.0809 78 -75.0809 79 -75.0809 80 -75.0809 81 -75.0881 82 -75.0881 83 -75.0881 84 -75.0881 85 -75.3276 86 -75.3276 87 -39.8185 88 -39.8185 89 -40.6637 90 -40.6637 91 -38.9007 92 -38.9007 93 -40.4643 94 -40.4643 95 -38.3265 96 -38.3265 97 -38.3265 98 -38.3265 99 -38.7563 100 -38.7563 101 -38.7563 102 -38.7563 103 -38.2056 104 -38.2055 105 -38.2056 106 -38.2055 107 -38.8582 108 -38.8582 109 -38.8582 110 -38.8582 111 -38.8581 112 -38.8581 113 -38.8581 114 -38.8581 115 -39.2114 116 -39.2114 117 -39.2114 118 -39.2114 119 -38.6179 120 -38.6179 121 -38.6179 122 -38.6179 123 -38.4745 124 -38.4745 125 -38.4745 126 -38.4745 127 -38.7971 128 -38.7971 129 -38.9257 130 -38.9257 E-fermi : -0.1588 XC(G=0): -8.5569 alpha+bet : -7.7371 Fermi energy: -0.1588297443 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0386 2.00000 2 -28.0386 2.00000 3 -27.7025 2.00000 4 -27.7022 2.00000 5 -27.6823 2.00000 6 -27.6819 2.00000 7 -27.6750 2.00000 8 -27.6750 2.00000 9 -23.2627 2.00000 10 -23.2503 2.00000 11 -23.1977 2.00000 12 -23.1933 2.00000 13 -22.9463 2.00000 14 -22.9367 2.00000 15 -22.8854 2.00000 16 -22.8783 2.00000 17 -21.2836 2.00000 18 -21.2722 2.00000 19 -21.0072 2.00000 20 -20.9934 2.00000 21 -19.9660 2.00000 22 -19.9067 2.00000 23 -19.8994 2.00000 24 -19.8851 2.00000 25 -19.8838 2.00000 26 -19.8734 2.00000 27 -19.8713 2.00000 28 -19.8380 2.00000 29 -19.7709 2.00000 30 -19.7696 2.00000 31 -19.7583 2.00000 32 -19.7582 2.00000 33 -19.6825 2.00000 34 -19.6783 2.00000 35 -19.5652 2.00000 36 -19.5025 2.00000 37 -19.4896 2.00000 38 -19.4254 2.00000 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-6.3329 2.00000 140 -6.2468 2.00000 141 -6.2068 2.00000 142 -6.1686 2.00000 143 -6.1160 2.00000 144 -6.1136 2.00000 145 -6.0099 2.00000 146 -5.9841 2.00000 147 -5.9215 2.00000 148 -5.9020 2.00000 149 -5.7532 2.00000 150 -5.6948 2.00000 151 -5.6740 2.00000 152 -5.6236 2.00000 153 -5.3423 2.00000 154 -5.3230 2.00000 155 -5.0063 2.00000 156 -4.9668 2.00000 157 -4.9377 2.00000 158 -4.7464 2.00000 159 -4.7295 2.00000 160 -4.6714 2.00000 161 -4.6260 2.00000 162 -4.4996 2.00000 163 -4.4595 2.00000 164 -4.4501 2.00000 165 -4.3081 2.00000 166 -4.2464 2.00000 167 -4.2395 2.00000 168 -4.1318 2.00000 169 -4.1070 2.00000 170 -3.8867 2.00000 171 -3.7550 2.00000 172 -3.7306 2.00000 173 -3.6134 2.00000 174 -3.6006 2.00000 175 -3.5918 2.00000 176 -3.5062 2.00000 177 -3.4223 2.00000 178 -3.3644 2.00000 179 -3.3369 2.00000 180 -3.3325 2.00000 181 -3.2707 2.00000 182 -3.2578 2.00000 183 -3.2420 2.00000 184 -3.2063 2.00000 185 -3.1977 2.00000 186 -3.1359 2.00000 187 -3.1260 2.00000 188 -3.1200 2.00000 189 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0.102853 6.27450 4.82421 6.73047 0.174587 0.103427 0.102853 12.63057 4.82421 2.81848 -0.174587 0.103427 -0.102853 12.98616 -0.00000 7.67869 0.064703 0.000000 0.066902 5.91891 -0.00000 1.87026 -0.064703 0.000000 -0.066902 12.06822 -0.00000 9.00036 0.132771 0.000000 -0.111115 6.83685 -0.00000 0.54859 -0.132771 -0.000000 0.111115 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.7798155205 eV energy without entropy= -686.7798155205 energy(sigma->0) = -686.77981552 d Force = 0.4047159E-01[-0.828E-03, 0.818E-01] d Energy = 0.4610251E-01-0.563E-02 d Force =-0.7544192E+01[-0.762E+01,-0.747E+01] d Ewald = 0.1099996E+02-0.185E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3777842E+00 (-0.9122050E+01) number of electron 559.9999969 magnetization augmentation part 35.2952359 magnetization free energy = -0.675144627003E+03 energy without entropy= -0.675144627003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3971963E-01 (-0.2357881E+00) number of electron 559.9999969 magnetization augmentation part 35.1115509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 1.0312 free energy = -0.675184346630E+03 energy without entropy= -0.675184346630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4205460E-01 (-0.1049313E-01) number of electron 559.9999969 magnetization augmentation part 35.0907134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 1.0782 1.7676 free energy = -0.675142292028E+03 energy without entropy= -0.675142292028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7552766E-02 (-0.4426705E-02) number of electron 559.9999969 magnetization augmentation part 35.1316187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.1508 1.0176 1.0176 free energy = -0.675134739262E+03 energy without entropy= -0.675134739262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.3706887E-03 (-0.6626118E-03) number of electron 559.9999969 magnetization augmentation part 35.1259832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.5846 1.1445 1.1445 0.8606 free energy = -0.675134368573E+03 energy without entropy= -0.675134368573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5660722E-04 (-0.1215641E-03) number of electron 559.9999969 magnetization augmentation part 35.1276239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 2.6194 1.4663 0.9424 1.0796 1.0796 free energy = -0.675134311966E+03 energy without entropy= -0.675134311966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8564620E-04 (-0.2371968E-04) number of electron 559.9999969 magnetization augmentation part 35.1303215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 2.4028 1.9308 1.0315 1.0315 1.0160 1.0160 free energy = -0.675134226320E+03 energy without entropy= -0.675134226320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6680471E-05 (-0.5570710E-05) number of electron 559.9999969 magnetization augmentation part 35.1303215 magnetization free energy = -0.675134219639E+03 energy without entropy= -0.675134219639E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3055 2 -35.3055 3 -34.9928 4 -34.9928 5 -35.0012 6 -35.0012 7 -35.0012 8 -35.0012 9 -39.3341 10 -39.3047 11 -39.0252 12 -39.0253 13 -38.8884 14 -38.8884 15 -38.8884 16 -38.8884 17 -94.9490 18 -94.9490 19 -94.9490 20 -94.9490 21 -94.6881 22 -94.6881 23 -94.6881 24 -94.6881 25 -93.8434 26 -93.8434 27 -93.6535 28 -93.6535 29 -93.2838 30 -93.2838 31 -93.2838 32 -93.2838 33 -74.2673 34 -74.2673 35 -74.2673 36 -74.2673 37 -74.5080 38 -74.5080 39 -74.5080 40 -74.5080 41 -74.4826 42 -74.4826 43 -74.4826 44 -74.4826 45 -74.4637 46 -74.4637 47 -74.4637 48 -74.4637 49 -74.3180 50 -74.3180 51 -74.3180 52 -74.3180 53 -74.3950 54 -74.3950 55 -74.3950 56 -74.3950 57 -74.4704 58 -74.4704 59 -74.4704 60 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-.144E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30956 -0.00000 4.04665 0.083421 0.000000 0.030629 5.61588 -0.00000 5.54590 -0.083421 0.000000 -0.030629 3.08576 -0.00000 8.94698 0.015190 0.000000 -0.019353 15.83969 -0.00000 0.64556 -0.015190 0.000000 0.019353 22.87797 5.00885 8.14755 -0.000823 -0.005847 -0.059166 15.74003 5.00885 1.53035 0.000823 -0.005847 0.059166 5.89375 3.16280 1.48767 0.000823 0.005847 0.059166 13.03169 3.16280 8.10487 -0.000823 0.005847 -0.059166 9.46272 -0.00000 4.79627 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.53958 4.08582 4.77493 0.000000 0.000000 0.000000 14.38586 4.08582 4.81761 0.000000 0.000000 0.000000 19.50427 4.06186 2.43966 -0.067489 -0.067078 0.010119 19.11373 4.06186 7.23824 0.067489 -0.067078 -0.010119 9.26745 4.10979 7.19556 0.067489 0.067078 -0.010119 9.65799 4.10979 2.39698 -0.067489 0.067078 0.010119 21.20283 5.40459 5.00491 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0.000000 0.145751 6.81741 -0.00000 0.57896 0.197120 0.000000 -0.145751 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.0750355913 eV energy without entropy= -687.0750355913 energy(sigma->0) = -687.07503559 d Force = 0.2869522E+00[-0.151E+00, 0.725E+00] d Energy = 0.2952201E+00-0.827E-02 d Force =-0.1110682E+03[-0.112E+03,-0.110E+03] d Ewald =-0.1490668E+03 0.380E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.295220 1 .order -0.292390 -0.732732 0.147952 (g-gl).g = 0.121E+01 g.g = 0.119E+01 gl.gl = 0.140E+01 g(Force) = 0.117E+01 g(Stress)= 0.216E-01 ortho =-0.271E-02 gamma = 0.86050 trial = 0.61501 opt step = 0.51333 (harmonic = 0.51169) maximal distance =0.03359519 next E = -687.087254 (d E = -0.30744) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6826663E-03 (-0.2499345E+00) number of electron 559.9999966 magnetization augmentation part 35.1009550 magnetization free energy = -0.675134908986E+03 energy without entropy= -0.675134908986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1034508E-02 (-0.6683794E-02) number of electron 559.9999966 magnetization augmentation part 35.1331430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 0.8628 free energy = -0.675135943495E+03 energy without entropy= -0.675135943495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1029825E-02 (-0.2206711E-03) number of electron 559.9999966 magnetization augmentation part 35.1343863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 1.0893 1.8660 free energy = -0.675134913669E+03 energy without entropy= -0.675134913669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.2990916E-03 (-0.1649204E-03) number of electron 559.9999966 magnetization augmentation part 35.1255430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 2.2414 0.9694 0.9694 free energy = -0.675134614578E+03 energy without entropy= -0.675134614578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.5564085E-05 (-0.2748159E-04) number of electron 559.9999966 magnetization augmentation part 35.1271576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 2.6652 1.0383 1.0383 0.8193 free energy = -0.675134620142E+03 energy without entropy= -0.675134620142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6300375E-05 (-0.4881909E-05) number of electron 559.9999966 magnetization augmentation part 35.1271576 magnetization free energy = -0.675134626442E+03 energy without entropy= -0.675134626442E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2914130 Edisp (eV): -11.95279 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1129.20377 1129.20377 1129.20377 Ewald -5182.85219 -7671.66552 -7937.18963 0.00000 0.00000 173.53005 Hartree 5775.88087 4142.42005 4269.61542 -0.00005 0.00000 134.72183 E(xc) -2506.52534 -2510.82819 -2512.85165 0.00008 0.00001 0.63506 Local -8746.26262 -4843.47563 -4778.73498 0.00129 -0.00001 -303.33434 n-local -684.48648 -692.89136 -693.88852 0.00316 -0.00372 -0.66875 augment 151.22491 165.10873 168.63815 -0.00114 -0.00018 0.35803 Kinetic 10073.77569 10298.15288 10368.93366 0.07194 0.00377 -6.00204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.32279 -13.96376 -14.17577 -0.00000 0.00000 0.05006 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-0.134919 0.024949 18.97696 1.60353 6.71598 0.190330 0.491663 0.164082 19.63707 1.60353 2.94892 -0.190330 0.491663 -0.164082 9.79110 6.56294 2.90913 -0.190330 -0.491663 -0.164082 9.13098 6.56294 6.67620 0.190330 -0.491663 0.164082 3.68132 2.07127 3.12259 0.056711 -0.018729 0.060063 15.24075 2.07127 6.46274 -0.056711 -0.018729 -0.060063 25.08673 6.09520 6.50252 -0.056711 0.018729 -0.060063 13.52730 6.09520 3.16238 0.056711 0.018729 0.060063 22.47955 3.31490 2.87665 0.077884 -0.062706 0.039776 16.13448 3.31490 6.78825 -0.077884 -0.062706 -0.039776 6.28850 4.85157 6.74846 -0.077884 0.062706 -0.039776 12.63357 4.85157 2.83687 0.077884 0.062706 0.039776 12.99474 -0.00000 7.72257 0.152110 -0.000000 -0.259907 5.92733 -0.00000 1.86276 -0.152110 -0.000000 0.259907 12.10145 -0.00000 9.01140 -0.141945 -0.000000 0.104430 6.82063 -0.00000 0.57394 0.141945 -0.000000 -0.104430 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.0874157989 eV energy without entropy= -687.0874157989 energy(sigma->0) = -687.08741580 d Force = 0.1284173E-01[ 0.723E-03, 0.250E-01] d Energy = 0.1238021E-01 0.462E-03 d Force = 0.1848030E+02[ 0.184E+02, 0.185E+02] d Ewald = 0.2476024E+02-0.628E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1106502E+00 (-0.2173770E+01) number of electron 559.9999963 magnetization augmentation part 35.2659112 magnetization free energy = -0.675245270383E+03 energy without entropy= -0.675245270383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2484820E-01 (-0.6719070E-01) number of electron 559.9999964 magnetization augmentation part 35.2070741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 1.1671 free energy = -0.675270118580E+03 energy without entropy= -0.675270118580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1172214E-01 (-0.2833737E-02) number of electron 559.9999964 magnetization augmentation part 35.2100722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 1.0447 1.9894 free energy = -0.675258396437E+03 energy without entropy= -0.675258396437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1711904E-02 (-0.1154091E-02) number of electron 559.9999964 magnetization augmentation part 35.2231884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 2.4236 1.0636 1.0636 free energy = -0.675256684534E+03 energy without entropy= -0.675256684534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1605936E-03 (-0.2008466E-03) number of electron 559.9999964 magnetization augmentation part 35.2179813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.4387 1.1800 1.1800 0.8533 free energy = -0.675256523940E+03 energy without entropy= -0.675256523940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4562191E-04 (-0.2990742E-04) number of electron 559.9999964 magnetization augmentation part 35.2173503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.6501 1.6707 0.9977 1.0015 1.0015 free energy = -0.675256478318E+03 energy without entropy= -0.675256478318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3491621E-04 (-0.1220602E-04) number of electron 559.9999964 magnetization augmentation part 35.2174286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 2.3397 2.0155 1.0225 1.0225 0.9834 0.9834 free energy = -0.675256443402E+03 energy without entropy= -0.675256443402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3268782E-05 (-0.1758700E-05) number of electron 559.9999964 magnetization augmentation part 35.2174286 magnetization free energy = -0.675256440133E+03 energy without entropy= -0.675256440133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3677 2 -35.3677 3 -35.0187 4 -35.0187 5 -35.0283 6 -35.0283 7 -35.0283 8 -35.0283 9 -39.4705 10 -39.3372 11 -39.0848 12 -39.0848 13 -38.8479 14 -38.8479 15 -38.8479 16 -38.8479 17 -94.9360 18 -94.9360 19 -94.9360 20 -94.9360 21 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-------------------------------------------------------------------------------------- Alpha Z 1127.92998 1127.92998 1127.92998 Ewald -5102.93792 -7662.04843 -7942.39107 0.00000 -0.00000 176.53915 Hartree 5826.18520 4148.05483 4287.21817 -0.00006 0.00003 138.19379 E(xc) -2507.91738 -2512.40145 -2514.31332 0.00008 0.00001 0.64266 Local -8871.00363 -4858.43938 -4791.80349 0.00131 -0.00004 -311.57747 n-local -685.80978 -694.51760 -697.58244 0.00281 -0.00344 -0.33492 augment 151.87328 165.88056 169.15704 -0.00067 -0.00016 0.51273 Kinetic 10079.84692 10307.74506 10377.24103 0.06979 0.00410 -5.18985 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.36984 -13.94666 -14.24744 -0.00000 0.00000 0.02651 ------------------------------------------------------------------------------------- Total 4.79683 8.25692 1.20846 0.00000 0.00000 -1.18740 in kB 5.02021 8.64143 1.26474 0.00000 0.00000 -1.24269 external pressure = 4.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-.256E+01 0.275E-03 0.796E-07 0.218E-03 0.343E+01 -.362E-06 -.805E+02 -.335E+01 -.280E-12 0.890E+02 -.242E+00 0.424E-21 -.820E+01 0.867E-03 -.784E-07 -.420E-03 -.343E+01 0.362E-06 0.805E+02 0.335E+01 0.197E-12 -.890E+02 0.242E+00 -.424E-21 0.820E+01 -.867E-03 0.784E-07 0.420E-03 ----------------------------------------------------------------------------------------------- 0.132E-10 -.128E-09 -.148E-09 -.648E-13 0.385E-13 0.298E-12 0.264E-14 0.133E-13 -.533E-14 0.707E-11 0.677E-11 0.355E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30412 -0.00000 4.04864 0.102037 0.000000 0.019457 5.60851 -0.00000 5.54584 -0.102037 0.000000 -0.019457 3.08572 -0.00000 8.94692 0.003454 0.000000 -0.028219 15.82692 -0.00000 0.64756 -0.003454 0.000000 0.028219 22.86245 5.01373 8.14702 -0.017053 -0.012249 -0.046187 15.72862 5.01373 1.53441 0.017053 -0.012249 0.046187 5.88940 3.16585 1.49093 0.017053 0.012249 0.046187 13.02324 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-0.054372 0.084805 -0.078974 25.07251 6.10327 6.51181 -0.054372 -0.084805 -0.078974 13.51857 6.10327 3.16962 0.054372 -0.084805 0.078974 22.46628 3.31417 2.88583 -0.219999 0.056914 -0.114283 16.12479 3.31417 6.79560 0.219999 0.056914 0.114283 6.28557 4.86540 6.75212 0.219999 -0.056914 0.114283 12.62707 4.86540 2.84235 -0.219999 -0.056914 -0.114283 12.99133 -0.00000 7.72805 0.120777 0.000000 -0.269938 5.92131 -0.00000 1.86642 -0.120777 0.000000 0.269938 12.09890 -0.00000 9.01557 -0.160367 0.000000 0.169125 6.81374 -0.00000 0.57890 0.160367 0.000000 -0.169125 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1967187282 eV energy without entropy= -687.1967187282 energy(sigma->0) = -687.19671873 d Force = 0.1016640E+00[-0.217E-01, 0.225E+00] d Energy = 0.1093029E+00-0.764E-02 d Force =-0.7404513E+02[-0.749E+02,-0.732E+02] d Ewald =-0.8432963E+02 0.103E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.109303 1 .order -0.108723 -0.229815 0.012370 (g-gl).g = 0.369E+00 g.g = 0.386E+00 gl.gl = 0.119E+01 g(Force) = 0.380E+00 g(Stress)= 0.623E-02 ortho = 0.109E-04 gamma = 0.30928 trial = 0.59467 opt step = 0.56471 (harmonic = 0.56430) maximal distance =0.02143661 next E = -687.197030 (d E = -0.10961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3647898E-03 (-0.5546788E-02) number of electron 559.9999963 magnetization augmentation part 35.2110427 magnetization free energy = -0.675256078612E+03 energy without entropy= -0.675256078612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6545374E-04 (-0.1773284E-03) number of electron 559.9999963 magnetization augmentation part 35.2139696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 1.0679 free energy = -0.675256144066E+03 energy without entropy= -0.675256144066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2700705E-04 (-0.6434940E-05) number of electron 559.9999963 magnetization augmentation part 35.2136351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 1.0597 2.0282 free energy = -0.675256117059E+03 energy without entropy= -0.675256117059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2038243E-05 (-0.3371967E-05) number of electron 559.9999963 magnetization augmentation part 35.2136351 magnetization free energy = -0.675256115021E+03 energy without entropy= -0.675256115021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3675 2 -35.3675 3 -35.0177 4 -35.0177 5 -35.0278 6 -35.0278 7 -35.0278 8 -35.0278 9 -39.4658 10 -39.3328 11 -39.0828 12 -39.0828 13 -38.8467 14 -38.8467 15 -38.8467 16 -38.8467 17 -94.9373 18 -94.9373 19 -94.9373 20 -94.9373 21 -94.6521 22 -94.6521 23 -94.6521 24 -94.6521 25 -93.8694 26 -93.8694 27 -93.6147 28 -93.6147 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.2147 34 -74.2147 35 -74.2147 36 -74.2147 37 -74.3671 38 -74.3671 39 -74.3671 40 -74.3671 41 -74.4226 42 -74.4226 43 -74.4226 44 -74.4226 45 -74.5850 46 -74.5850 47 -74.5850 48 -74.5850 49 -74.3108 50 -74.3108 51 -74.3108 52 -74.3108 53 -74.3203 54 -74.3203 55 -74.3203 56 -74.3203 57 -74.5378 58 -74.5378 59 -74.5378 60 -74.5378 61 -74.0046 62 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0.156E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30425 -0.00000 4.04830 0.101222 0.000000 0.019968 5.60886 -0.00000 5.54571 -0.101222 0.000000 -0.019968 3.08554 -0.00000 8.94680 0.004451 0.000000 -0.027744 15.82758 -0.00000 0.64721 -0.004451 0.000000 0.027744 22.86307 5.01331 8.14669 -0.016050 -0.011829 -0.046865 15.72916 5.01331 1.53390 0.016050 -0.011829 0.046865 5.88960 3.16560 1.49061 0.016050 0.011829 0.046865 13.02351 3.16560 8.10340 -0.016050 0.011829 -0.046865 9.45656 -0.00000 4.79701 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.53678 4.08946 4.77536 -0.000000 0.000000 -0.000000 14.37634 4.08946 4.81865 -0.000000 0.000000 -0.000000 19.48945 4.06359 2.44087 -0.041427 -0.045638 0.020129 19.10277 4.06359 7.23973 0.041427 -0.045638 -0.020129 9.26322 4.11533 7.19644 0.041427 0.045638 -0.020129 9.64990 4.11533 2.39758 -0.041427 0.045638 0.020129 21.19383 5.42117 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-0.159530 0.000000 0.165753 6.81409 -0.00000 0.57865 0.159530 0.000000 -0.165753 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1970423444 eV energy without entropy= -687.1970423444 energy(sigma->0) = -687.19704234 d Force = 0.7751837E-03[ 0.458E-03, 0.109E-02] d Energy = 0.3236162E-03 0.452E-03 d Force = 0.3767232E+01[ 0.377E+01, 0.377E+01] d Ewald = 0.4287594E+01-0.520E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1371377E+00 (-0.7689641E+00) number of electron 559.9999961 magnetization augmentation part 35.2793881 magnetization free energy = -0.675393254748E+03 energy without entropy= -0.675393254748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2014490E-03 (-0.1968041E-01) number of electron 559.9999961 magnetization augmentation part 35.2122603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 1.0869 free energy = -0.675393053299E+03 energy without entropy= -0.675393053299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3023076E-02 (-0.8434126E-03) number of electron 559.9999961 magnetization augmentation part 35.1995368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 1.0745 1.5300 free energy = -0.675390030223E+03 energy without entropy= -0.675390030223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4943972E-03 (-0.2427691E-03) number of electron 559.9999961 magnetization augmentation part 35.2122111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 1.9597 1.0486 1.0486 free energy = -0.675389535826E+03 energy without entropy= -0.675389535826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3779929E-04 (-0.3351732E-04) number of electron 559.9999961 magnetization augmentation part 35.2122326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.1516 0.9963 1.1701 1.1701 free energy = -0.675389498027E+03 energy without entropy= -0.675389498027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1274353E-04 (-0.5817985E-05) number of electron 559.9999961 magnetization augmentation part 35.2138330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 2.3681 0.9993 0.9993 1.2704 1.2704 free energy = -0.675389485283E+03 energy without entropy= -0.675389485283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9201445E-05 (-0.8604611E-06) number of electron 559.9999961 magnetization augmentation part 35.2138330 magnetization free energy = -0.675389476082E+03 energy without entropy= -0.675389476082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3795 2 -35.3795 3 -35.0370 4 -35.0370 5 -35.0391 6 -35.0391 7 -35.0391 8 -35.0391 9 -39.4630 10 -39.3875 11 -39.1009 12 -39.1009 13 -38.8783 14 -38.8783 15 -38.8783 16 -38.8783 17 -94.9454 18 -94.9454 19 -94.9454 20 -94.9454 21 -94.6676 22 -94.6676 23 -94.6676 24 -94.6676 25 -93.8759 26 -93.8759 27 -93.6283 28 -93.6283 29 -93.3128 30 -93.3128 31 -93.3128 32 -93.3128 33 -74.2206 34 -74.2206 35 -74.2206 36 -74.2206 37 -74.3855 38 -74.3855 39 -74.3855 40 -74.3855 41 -74.4451 42 -74.4451 43 -74.4451 44 -74.4451 45 -74.5777 46 -74.5777 47 -74.5777 48 -74.5777 49 -74.3427 50 -74.3427 51 -74.3427 52 -74.3427 53 -74.3514 54 -74.3514 55 -74.3514 56 -74.3514 57 -74.5353 58 -74.5353 59 -74.5353 60 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-.136E-10 -.397E-11 -.598E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30939 -0.00000 4.05105 0.082498 -0.000000 0.022545 5.60558 -0.00000 5.54678 -0.082498 -0.000000 -0.022545 3.08780 -0.00000 8.94828 0.005683 -0.000000 -0.025894 15.82717 -0.00000 0.64956 -0.005683 -0.000000 0.025894 22.86508 5.02150 8.14787 -0.021521 -0.012964 -0.031434 15.73006 5.02150 1.53831 0.021521 -0.012964 0.031434 5.88998 3.17085 1.49414 0.021521 0.012964 0.031434 13.02499 3.17085 8.10369 -0.021521 0.012964 -0.031434 9.45749 -0.00000 4.79892 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.53744 4.09617 4.77683 0.000000 -0.000000 -0.000000 14.37753 4.09617 4.82100 0.000000 -0.000000 -0.000000 19.48919 4.06849 2.44314 -0.032693 -0.007688 0.004598 19.10595 4.06849 7.24304 0.032693 -0.007688 -0.004598 9.26586 4.12385 7.19887 0.032693 0.007688 -0.004598 9.64911 4.12385 2.39896 -0.032693 0.007688 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1.65699 1.98771 -0.125814 0.182701 0.343944 20.45056 1.76583 6.27762 0.086429 -0.076345 0.030134 18.14458 1.76583 3.40856 -0.086429 -0.076345 -0.030134 8.30450 6.42651 3.36439 -0.086429 0.076345 -0.030134 10.61047 6.42651 6.23345 0.086429 0.076345 0.030134 18.97130 1.64500 6.74793 -0.048349 0.127735 0.320187 19.62384 1.64500 2.93825 0.048349 0.127735 -0.320187 9.78375 6.54735 2.89408 0.048349 -0.127735 -0.320187 9.13122 6.54735 6.70375 -0.048349 -0.127735 0.320187 3.68028 2.08140 3.12880 0.056142 0.045122 0.069655 15.23469 2.08140 6.46904 -0.056142 0.045122 -0.069655 25.07477 6.11094 6.51321 -0.056142 -0.045122 -0.069655 13.52037 6.11094 3.17297 0.056142 -0.045122 0.069655 22.46640 3.31702 2.88672 -0.161866 0.039908 -0.085561 16.12874 3.31702 6.79946 0.161866 0.039908 0.085561 6.28865 4.87533 6.75529 0.161866 -0.039908 0.085561 12.62632 4.87533 2.84255 -0.161866 -0.039908 -0.085561 12.99588 -0.00000 7.72666 0.082788 -0.000000 -0.222141 5.91909 -0.00000 1.87118 -0.082788 -0.000000 0.222141 12.09974 -0.00000 9.01932 -0.122826 -0.000000 0.126093 6.81523 -0.00000 0.57851 0.122826 -0.000000 -0.126093 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3097725126 eV energy without entropy= -687.3097725126 energy(sigma->0) = -687.30977251 d Force = 0.9991409E-01[ 0.883E-01, 0.112E+00] d Energy = 0.1127302E+00-0.128E-01 d Force =-0.1647332E+02[-0.165E+02,-0.164E+02] d Ewald =-0.3105070E+02 0.146E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.112730 1 .order -0.112642 -0.124685 -0.100600 (g-gl).g = 0.472E+00 g.g = 0.473E+00 gl.gl = 0.386E+00 g(Force) = 0.441E+00 g(Stress)= 0.316E-01 ortho =-0.104E-03 gamma = 1.22124 trial = 0.26387 opt step = 1.05547 (harmonic = 1.36600) maximal distance =0.05942698 next E = -687.519780 (d E = -0.32274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2877610E+00 (-0.6923889E+01) number of electron 559.9999993 magnetization augmentation part 35.4156001 magnetization free energy = -0.675677246291E+03 energy without entropy= -0.675677246291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3430793E-02 (-0.1745455E+00) number of electron 559.9999993 magnetization augmentation part 35.2157793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 1.0948 free energy = -0.675680677084E+03 energy without entropy= -0.675680677084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2789769E-01 (-0.7957279E-02) number of electron 559.9999993 magnetization augmentation part 35.1719508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 1.0756 1.4964 free energy = -0.675652779397E+03 energy without entropy= -0.675652779397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4188003E-02 (-0.2031596E-02) number of electron 559.9999993 magnetization augmentation part 35.2071815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 1.9640 1.0562 1.0562 free energy = -0.675648591393E+03 energy without entropy= -0.675648591393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2249445E-03 (-0.3099003E-03) number of electron 559.9999993 magnetization augmentation part 35.2117618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.1399 0.9980 1.1589 1.1589 free energy = -0.675648366449E+03 energy without entropy= -0.675648366449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) : 0.4241221E-04 (-0.4491741E-04) number of electron 559.9999993 magnetization augmentation part 35.2140089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.4307 0.9888 0.9888 1.3110 1.3110 free energy = -0.675648324036E+03 energy without entropy= -0.675648324036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.3782719E-04 (-0.9340337E-05) number of electron 559.9999993 magnetization augmentation part 35.2157975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.1909 2.1909 1.3494 1.0448 1.0352 1.0352 free energy = -0.675648286209E+03 energy without entropy= -0.675648286209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.1681568E-04 (-0.3594958E-05) number of electron 559.9999993 magnetization augmentation part 35.2165255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.3905 2.1588 1.6971 1.0948 0.9158 1.0144 1.0144 free energy = -0.675648269394E+03 energy without entropy= -0.675648269394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4856294E-05 (-0.8870132E-06) number of electron 559.9999993 magnetization augmentation part 35.2165255 magnetization free energy = -0.675648264537E+03 energy without entropy= -0.675648264537E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4157 2 -35.4157 3 -35.0967 4 -35.0967 5 -35.0731 6 -35.0732 7 -35.0731 8 -35.0732 9 -39.4525 10 -39.5564 11 -39.1542 12 -39.1542 13 -38.9741 14 -38.9741 15 -38.9741 16 -38.9741 17 -94.9699 18 -94.9699 19 -94.9699 20 -94.9699 21 -94.7176 22 -94.7176 23 -94.7176 24 -94.7176 25 -93.8957 26 -93.8957 27 -93.6731 28 -93.6731 29 -93.3169 30 -93.3169 31 -93.3169 32 -93.3169 33 -74.2363 34 -74.2363 35 -74.2363 36 -74.2363 37 -74.4380 38 -74.4380 39 -74.4380 40 -74.4380 41 -74.5124 42 -74.5124 43 -74.5124 44 -74.5124 45 -74.5547 46 -74.5547 47 -74.5547 48 -74.5547 49 -74.4405 50 -74.4405 51 -74.4405 52 -74.4405 53 -74.4487 54 -74.4487 55 -74.4487 56 -74.4487 57 -74.5285 58 -74.5285 59 -74.5285 60 -74.5285 61 -73.9970 62 -73.9970 63 -73.9970 64 -73.9970 65 -76.4977 66 -76.4977 67 -75.8643 68 -75.8643 69 -75.2586 70 -75.2586 71 -75.2586 72 -75.2586 73 -74.8464 74 -74.8464 75 -74.8464 76 -74.8464 77 -75.2977 78 -75.2977 79 -75.2977 80 -75.2977 81 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5049282708 eV energy without entropy= -687.5049282708 energy(sigma->0) = -687.50492827 d Force = 0.1616083E+00[ 0.580E-01, 0.265E+00] d Energy = 0.1951558E+00-0.335E-01 d Force =-0.5002654E+02[-0.503E+02,-0.497E+02] d Ewald =-0.9358335E+02 0.436E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5090775E-01 (-0.1192168E+01) number of electron 560.0000006 magnetization augmentation part 35.2960220 magnetization free energy = -0.675699177147E+03 energy without entropy= -0.675699177147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9656132E-04 (-0.3021329E-01) number of electron 560.0000006 magnetization augmentation part 35.2130503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 1.0790 free energy = -0.675699273708E+03 energy without entropy= -0.675699273708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4597866E-02 (-0.1264403E-02) number of electron 560.0000006 magnetization augmentation part 35.1976777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 1.0762 1.5518 free energy = -0.675694675842E+03 energy without entropy= -0.675694675842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7741448E-03 (-0.3900961E-03) number of electron 560.0000006 magnetization augmentation part 35.2128300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 1.9524 1.0404 1.0404 free energy = -0.675693901697E+03 energy without entropy= -0.675693901697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4954790E-04 (-0.5369211E-04) number of electron 560.0000006 magnetization augmentation part 35.2140170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.1483 1.0014 1.1581 1.1581 free energy = -0.675693852150E+03 energy without entropy= -0.675693852150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.1773401E-04 (-0.8813748E-05) number of electron 560.0000006 magnetization augmentation part 35.2150456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 2.4490 1.3339 1.0305 1.0305 1.1889 free energy = -0.675693834416E+03 energy without entropy= -0.675693834416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1372277E-04 (-0.1447227E-05) number of electron 560.0000006 magnetization augmentation part 35.2154590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.3880 1.7807 1.4638 0.9806 1.0362 1.0362 free energy = -0.675693820693E+03 energy without entropy= -0.675693820693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3361551E-05 (-0.7546376E-06) number of electron 560.0000006 magnetization augmentation part 35.2154590 magnetization free energy = -0.675693817331E+03 energy without entropy= -0.675693817331E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4303 2 -35.4303 3 -35.1214 4 -35.1214 5 -35.0868 6 -35.0868 7 -35.0868 8 -35.0868 9 -39.4481 10 -39.6272 11 -39.1762 12 -39.1762 13 -39.0144 14 -39.0144 15 -39.0144 16 -39.0144 17 -94.9802 18 -94.9802 19 -94.9802 20 -94.9802 21 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15.23903 2.10417 6.47323 -0.065247 -0.103149 -0.036673 25.08135 6.14517 6.52114 -0.065247 0.103149 -0.036673 13.52615 6.14517 3.18873 0.065247 0.103149 0.036673 22.46407 3.32889 2.89245 0.023641 -0.003164 0.003401 16.14343 3.32889 6.81742 -0.023641 -0.003164 -0.003401 6.30110 4.92045 6.76951 -0.023641 0.003164 -0.003401 12.62175 4.92045 2.84454 0.023641 0.003164 0.003401 13.01443 -0.00000 7.72191 -0.084658 -0.000000 -0.021640 5.90842 -0.00000 1.89214 0.084658 -0.000000 0.021640 12.10278 -0.00000 9.03613 0.034725 -0.000000 -0.040879 6.82007 -0.00000 0.57793 -0.034725 -0.000000 0.040879 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5233680793 eV energy without entropy= -687.5233680793 energy(sigma->0) = -687.52336808 d Force = 0.6325799E-02[-0.114E-01, 0.240E-01] d Energy = 0.1843981E-01-0.121E-01 d Force =-0.2085946E+02[-0.209E+02,-0.208E+02] d Ewald =-0.3892313E+02 0.181E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1062658E+00 (-0.6425700E+00) number of electron 560.0000006 magnetization augmentation part 35.2528519 magnetization free energy = -0.675800086521E+03 energy without entropy= -0.675800086521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2984119E-02 (-0.1618844E-01) number of electron 560.0000006 magnetization augmentation part 35.1991254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 1.2094 free energy = -0.675803070641E+03 energy without entropy= -0.675803070641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2719238E-02 (-0.7560541E-03) number of electron 560.0000006 magnetization augmentation part 35.1822589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 1.0773 1.8978 free energy = -0.675800351403E+03 energy without entropy= -0.675800351403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5386607E-03 (-0.2117855E-03) number of electron 560.0000006 magnetization augmentation part 35.1943224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 2.3810 1.0575 1.0575 free energy = -0.675799812742E+03 energy without entropy= -0.675799812742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3854652E-04 (-0.3152693E-04) number of electron 560.0000006 magnetization augmentation part 35.1953365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2482 0.9489 1.2287 1.2287 free energy = -0.675799774196E+03 energy without entropy= -0.675799774196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1681297E-04 (-0.6197628E-05) number of electron 560.0000006 magnetization augmentation part 35.1953813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 2.2731 0.9927 0.9927 1.4291 1.3340 free energy = -0.675799757383E+03 energy without entropy= -0.675799757383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.9627991E-05 (-0.1114015E-05) number of electron 560.0000006 magnetization augmentation part 35.1953813 magnetization free energy = -0.675799747755E+03 energy without entropy= -0.675799747755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4557 2 -35.4557 3 -35.1399 4 -35.1399 5 -35.1128 6 -35.1128 7 -35.1128 8 -35.1128 9 -39.4663 10 -39.6063 11 -39.2088 12 -39.2088 13 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-38.4539 97 -38.4539 98 -38.4539 99 -38.9360 100 -38.9360 101 -38.9360 102 -38.9360 103 -38.1988 104 -38.1987 105 -38.1988 106 -38.1987 107 -38.7993 108 -38.7993 109 -38.7993 110 -38.7993 111 -39.0727 112 -39.0727 113 -39.0727 114 -39.0727 115 -39.3447 116 -39.3447 117 -39.3447 118 -39.3447 119 -38.8168 120 -38.8168 121 -38.8168 122 -38.8168 123 -38.5711 124 -38.5711 125 -38.5711 126 -38.5711 127 -38.8872 128 -38.8872 129 -39.0760 130 -39.0760 E-fermi : -0.2056 XC(G=0): -8.4713 alpha+bet : -7.6066 Fermi energy: -0.2056017087 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1734 2.00000 2 -28.1734 2.00000 3 -27.8739 2.00000 4 -27.8738 2.00000 5 -27.8412 2.00000 6 -27.8411 2.00000 7 -27.8353 2.00000 8 -27.8353 2.00000 9 -23.4334 2.00000 10 -23.4245 2.00000 11 -23.3701 2.00000 12 -23.3676 2.00000 13 -23.2141 2.00000 14 -23.2071 2.00000 15 -23.1562 2.00000 16 -23.1509 2.00000 17 -21.2151 2.00000 18 -21.2055 2.00000 19 -20.6371 2.00000 20 -20.6246 2.00000 21 -20.1970 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9.43270 0.098146 -0.070481 -0.058846 25.34729 5.53008 9.48112 0.098146 0.070481 -0.058846 13.25576 5.53008 0.23249 -0.098146 0.070481 0.058846 0.64155 -0.00000 2.09038 -0.201156 -0.000000 -0.007430 18.27936 -0.00000 7.52639 0.201156 -0.000000 0.007430 9.77771 -0.00000 6.94335 -0.198178 -0.000000 0.452306 9.14320 -0.00000 2.67342 0.198178 -0.000000 -0.452306 3.68351 2.85453 6.24004 -0.005469 -0.057105 -0.010009 15.23740 2.85453 3.37673 0.005469 -0.057105 0.010009 25.07847 5.40824 3.42515 0.005469 0.057105 0.010009 13.52457 5.40824 6.28846 -0.005469 0.057105 -0.010009 20.07476 5.85672 1.52914 -0.270294 0.120340 0.263823 18.52829 5.85672 8.18447 0.270294 0.120340 -0.263823 8.68722 2.40605 8.13605 0.270294 -0.120340 -0.263823 10.23369 2.40605 1.48072 -0.270294 -0.120340 0.263823 19.61155 2.29632 6.33778 -0.260590 0.365177 -0.055269 18.99149 2.29632 3.37583 0.260590 0.365177 0.055269 9.15043 5.96644 3.32742 0.260590 -0.365177 0.055269 9.77049 5.96644 6.28936 -0.260590 -0.365177 -0.055269 3.61220 3.08456 3.26275 -0.068331 0.074361 0.015005 15.30872 3.08456 6.35402 0.068331 0.074361 -0.015005 25.14978 5.17821 6.40244 0.068331 -0.074361 -0.015005 13.45326 5.17821 3.31117 -0.068331 -0.074361 0.015005 12.07873 -0.00000 8.05639 0.165761 -0.000000 0.095872 6.84219 -0.00000 1.56038 -0.165761 -0.000000 -0.095872 1.60135 -0.00000 2.29723 0.324465 -0.000000 0.031176 17.31957 -0.00000 7.31954 -0.324465 -0.000000 -0.031176 0.16490 -0.00000 2.93734 0.001443 -0.000000 0.184859 18.75601 -0.00000 6.67944 -0.001443 -0.000000 -0.184859 10.72130 -0.00000 7.33475 -0.020319 -0.000000 -0.114341 8.19961 -0.00000 2.28202 0.020319 -0.000000 0.114341 9.19027 -0.00000 7.72990 0.110060 -0.000000 -0.391481 9.73065 -0.00000 1.88687 -0.110060 -0.000000 0.391481 4.33332 2.51246 6.92474 0.029688 0.046820 -0.014297 14.58759 2.51246 2.69203 -0.029688 0.046820 0.014297 24.42866 5.75031 2.74045 -0.029688 -0.046820 0.014297 14.17439 5.75031 6.97316 0.029688 -0.046820 -0.014297 3.11997 2.07599 6.01510 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6.52867 6.76802 -0.132305 0.132115 0.311031 3.68418 2.10863 3.14330 0.057000 -0.070072 0.037830 15.23673 2.10863 6.47347 -0.057000 -0.070072 -0.037830 25.07780 6.15413 6.52189 -0.057000 0.070072 -0.037830 13.52525 6.15413 3.19172 0.057000 0.070072 0.037830 22.45980 3.33209 2.89307 0.014101 -0.004491 0.000767 16.14324 3.33209 6.82054 -0.014101 -0.004491 -0.000767 6.30218 4.93068 6.77212 -0.014101 0.004491 -0.000767 12.61874 4.93068 2.84466 0.014101 0.004491 0.000767 13.01517 -0.00000 7.72053 -0.061818 -0.000000 0.008126 5.90574 -0.00000 1.89624 0.061818 -0.000000 -0.008126 12.10128 -0.00000 9.03889 0.072765 -0.000000 -0.038552 6.81963 -0.00000 0.57788 -0.072765 -0.000000 0.038552 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6099531513 eV energy without entropy= -687.6099531513 energy(sigma->0) = -687.60995315 d Force = 0.7885297E-01[ 0.647E-01, 0.930E-01] d Energy = 0.8658507E-01-0.773E-02 d Force = 0.8088236E+00[ 0.763E+00, 0.855E+00] d Ewald =-0.1250694E+02 0.133E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.086585 1 .order -0.086566 -0.103061 -0.070070 (g-gl).g = 0.891E+00 g.g = 0.881E+00 gl.gl = 0.473E+00 g(Force) = 0.861E+00 g(Stress)= 0.192E-01 ortho = 0.108E-02 gamma = 1.88603 trial = 0.11677 opt step = 0.36478 (harmonic = 0.36478) maximal distance =0.03794935 next E = -687.684347 (d E = -0.16098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1169460E+00 (-0.2894308E+01) number of electron 560.0000004 magnetization augmentation part 35.2752078 magnetization free energy = -0.675916703423E+03 energy without entropy= -0.675916703423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1476128E-01 (-0.7333949E-01) number of electron 560.0000004 magnetization augmentation part 35.1613571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 1.2018 free energy = -0.675931464707E+03 energy without entropy= -0.675931464707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1238537E-01 (-0.3472536E-02) number of electron 560.0000004 magnetization augmentation part 35.1238980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0816 1.8693 free energy = -0.675919079337E+03 energy without entropy= -0.675919079337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2440950E-02 (-0.9456401E-03) number of electron 560.0000004 magnetization augmentation part 35.1486389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.3950 1.0556 1.0556 free energy = -0.675916638387E+03 energy without entropy= -0.675916638387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1495153E-03 (-0.1467883E-03) number of electron 560.0000004 magnetization augmentation part 35.1506252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 2.2747 0.9496 1.2256 1.2256 free energy = -0.675916488872E+03 energy without entropy= -0.675916488872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5787038E-04 (-0.2985392E-04) number of electron 560.0000004 magnetization augmentation part 35.1512473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.2329 0.9892 0.9892 1.4408 1.3345 free energy = -0.675916431001E+03 energy without entropy= -0.675916431001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3209403E-04 (-0.5473882E-05) number of electron 560.0000004 magnetization augmentation part 35.1519508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 2.1840 1.9771 1.2641 0.9686 1.0459 1.0459 free energy = -0.675916398907E+03 energy without entropy= -0.675916398907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1483111E-04 (-0.1568117E-05) number of electron 560.0000004 magnetization augmentation part 35.1520949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.5777 1.8757 1.8757 1.0688 0.9772 1.0340 1.0340 free energy = -0.675916384076E+03 energy without entropy= -0.675916384076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5481263E-05 (-0.1377099E-05) number of electron 560.0000004 magnetization augmentation part 35.1520949 magnetization free energy = -0.675916378595E+03 energy without entropy= -0.675916378595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5145 2 -35.5145 3 -35.1803 4 -35.1803 5 -35.1720 6 -35.1720 7 -35.1720 8 -35.1720 9 -39.5060 10 -39.5538 11 -39.2816 12 -39.2816 13 -39.0041 14 -39.0041 15 -39.0041 16 -39.0041 17 -95.0233 18 -95.0233 19 -95.0233 20 -95.0233 21 -94.7835 22 -94.7835 23 -94.7835 24 -94.7835 25 -93.9501 26 -93.9501 27 -93.7366 28 -93.7366 29 -93.3678 30 -93.3678 31 -93.3678 32 -93.3678 33 -74.3076 34 -74.3076 35 -74.3076 36 -74.3076 37 -74.4216 38 -74.4216 39 -74.4216 40 -74.4216 41 -74.5426 42 -74.5426 43 -74.5426 44 -74.5426 45 -74.6019 46 -74.6019 47 -74.6019 48 -74.6019 49 -74.3847 50 -74.3847 51 -74.3847 52 -74.3847 53 -74.4748 54 -74.4748 55 -74.4748 56 -74.4748 57 -74.6256 58 -74.6256 59 -74.6256 60 -74.6256 61 -74.1587 62 -74.1587 63 -74.1587 64 -74.1587 65 -76.3619 66 -76.3619 67 -75.7667 68 -75.7667 69 -75.3855 70 -75.3855 71 -75.3855 72 -75.3855 73 -74.8347 74 -74.8347 75 -74.8347 76 -74.8347 77 -75.3187 78 -75.3187 79 -75.3187 80 -75.3187 81 -75.3077 82 -75.3077 83 -75.3077 84 -75.3077 85 -75.5073 86 -75.5073 87 -39.5643 88 -39.5643 89 -40.4146 90 -40.4146 91 -38.3981 92 -38.3981 93 -40.0356 94 -40.0356 95 -38.5385 96 -38.5385 97 -38.5385 98 -38.5385 99 -38.9858 100 -38.9858 101 -38.9858 102 -38.9858 103 -38.1431 104 -38.1430 105 -38.1431 106 -38.1430 107 -38.8201 108 -38.8201 109 -38.8201 110 -38.8201 111 -38.9279 112 -38.9279 113 -38.9279 114 -38.9279 115 -39.2348 116 -39.2349 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0.039835 22.45073 3.33888 2.89439 -0.007098 -0.007612 -0.005075 16.14284 3.33888 6.82716 0.007098 -0.007612 0.005075 6.30445 4.95240 6.77766 0.007098 0.007612 0.005075 12.61234 4.95240 2.84489 -0.007098 0.007612 -0.005075 13.01676 -0.00000 7.71759 -0.014171 -0.000000 0.070726 5.90004 -0.00000 1.90496 0.014171 -0.000000 -0.070726 12.09808 -0.00000 9.04477 0.153142 -0.000000 -0.034799 6.81871 -0.00000 0.57779 -0.153142 -0.000000 0.034799 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6851317249 eV energy without entropy= -687.6851317249 energy(sigma->0) = -687.68513172 d Force = 0.7417186E-01[ 0.108E-01, 0.138E+00] d Energy = 0.7517857E-01-0.101E-02 d Force = 0.1373593E+01[ 0.116E+01, 0.159E+01] d Ewald =-0.2691493E+02 0.283E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2328961E-01 (-0.1173948E+00) number of electron 560.0000002 magnetization augmentation part 35.1407388 magnetization free energy = -0.675939673686E+03 energy without entropy= -0.675939673686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3405803E-03 (-0.2912035E-02) number of electron 560.0000002 magnetization augmentation part 35.1573616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 1.0414 free energy = -0.675940014266E+03 energy without entropy= -0.675940014266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4869023E-03 (-0.1709016E-03) number of electron 560.0000002 magnetization augmentation part 35.1599935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 1.2893 1.3506 free energy = -0.675939527364E+03 energy without entropy= -0.675939527364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1299188E-03 (-0.4403271E-04) number of electron 560.0000002 magnetization augmentation part 35.1572286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.1019 0.9949 0.9949 free energy = -0.675939397445E+03 energy without entropy= -0.675939397445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1326218E-04 (-0.7888253E-05) number of electron 560.0000002 magnetization augmentation part 35.1564562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.3177 1.1372 1.1372 0.8833 free energy = -0.675939384183E+03 energy without entropy= -0.675939384183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.4801717E-05 (-0.3062571E-05) number of electron 560.0000002 magnetization augmentation part 35.1564562 magnetization free energy = -0.675939388984E+03 energy without entropy= -0.675939388984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5111 2 -35.5111 3 -35.1763 4 -35.1763 5 -35.1646 6 -35.1646 7 -35.1646 8 -35.1646 9 -39.5095 10 -39.5628 11 -39.2772 12 -39.2772 13 -38.9951 14 -38.9951 15 -38.9951 16 -38.9951 17 -95.0227 18 -95.0227 19 -95.0227 20 -95.0227 21 -94.7887 22 -94.7887 23 -94.7887 24 -94.7887 25 -93.9445 26 -93.9445 27 -93.7255 28 -93.7255 29 -93.3658 30 -93.3658 31 -93.3658 32 -93.3658 33 -74.3178 34 -74.3178 35 -74.3178 36 -74.3178 37 -74.4333 38 -74.4333 39 -74.4333 40 -74.4333 41 -74.5349 42 -74.5349 43 -74.5349 44 -74.5349 45 -74.6090 46 -74.6090 47 -74.6090 48 -74.6090 49 -74.4109 50 -74.4109 51 -74.4109 52 -74.4109 53 -74.4734 54 -74.4734 55 -74.4734 56 -74.4734 57 -74.6155 58 -74.6155 59 -74.6155 60 -74.6155 61 -74.1405 62 -74.1405 63 -74.1405 64 -74.1405 65 -76.3511 66 -76.3511 67 -75.7601 68 -75.7601 69 -75.3832 70 -75.3832 71 -75.3832 72 -75.3832 73 -74.8382 74 -74.8382 75 -74.8382 76 -74.8382 77 -75.3096 78 -75.3096 79 -75.3096 80 -75.3096 81 -75.3023 82 -75.3023 83 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0.033774 18.96292 1.76847 6.84633 0.018019 -0.033404 0.165631 19.60720 1.76847 2.87268 -0.018019 -0.033404 -0.165631 9.77480 6.52588 2.82315 -0.018019 0.033404 -0.165631 9.13052 6.52588 6.79680 0.018019 0.033404 0.165631 3.68324 2.11926 3.14858 0.036105 0.010032 0.038577 15.22208 2.11926 6.47137 -0.036105 0.010032 -0.038577 25.05448 6.17508 6.52090 -0.036105 -0.010032 -0.038577 13.51564 6.17508 3.19811 0.036105 -0.010032 0.038577 22.43651 3.33933 2.89331 -0.022105 -0.006293 -0.017546 16.13361 3.33933 6.82571 0.022105 -0.006293 0.017546 6.30121 4.95502 6.77617 0.022105 0.006293 0.017546 12.60411 4.95502 2.84377 -0.022105 0.006293 -0.017546 13.00942 -0.00000 7.71492 0.023657 0.000000 0.065689 5.89590 -0.00000 1.90503 -0.023657 0.000000 -0.065689 12.09186 -0.00000 9.04217 0.159498 0.000000 0.013245 6.81346 -0.00000 0.57778 -0.159498 0.000000 -0.013245 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7172596126 eV energy without entropy= -687.7172596126 energy(sigma->0) = -687.71725961 d Force = 0.2620100E-01[ 0.226E-01, 0.298E-01] d Energy = 0.3212789E-01-0.593E-02 d Force = 0.1153134E+01[ 0.115E+01, 0.116E+01] d Ewald = 0.3505548E+01-0.235E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032128 1 .order -0.032159 -0.035999 -0.028318 (g-gl).g = 0.204E+00 g.g = 0.215E+00 gl.gl = 0.881E+00 g(Force) = 0.169E+00 g(Stress)= 0.455E-01 ortho = 0.717E-02 gamma = 0.23126 trial = 0.16637 opt step = 0.66548 (harmonic = 0.77972) maximal distance =0.02151320 next E = -687.769491 (d E = -0.08436) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2560795E-01 (-0.1056080E+01) number of electron 559.9999995 magnetization augmentation part 35.1228810 magnetization free energy = -0.675964992133E+03 energy without entropy= -0.675964992133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3070146E-02 (-0.2636036E-01) number of electron 559.9999995 magnetization augmentation part 35.1732612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 1.0255 free energy = -0.675968062279E+03 energy without entropy= -0.675968062279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4361615E-02 (-0.1487483E-02) number of electron 559.9999995 magnetization augmentation part 35.1802188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 1.2496 1.3899 free energy = -0.675963700664E+03 energy without entropy= -0.675963700664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1253798E-02 (-0.3991503E-03) number of electron 559.9999995 magnetization augmentation part 35.1719797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.1175 0.9912 0.9912 free energy = -0.675962446867E+03 energy without entropy= -0.675962446867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.1502098E-03 (-0.7302317E-04) number of electron 559.9999995 magnetization augmentation part 35.1694820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.3141 1.1350 1.1350 0.8738 free energy = -0.675962296657E+03 energy without entropy= -0.675962296657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1691394E-04 (-0.2619679E-04) number of electron 559.9999995 magnetization augmentation part 35.1695971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.4838 1.2948 1.2948 0.8361 0.8361 free energy = -0.675962313571E+03 energy without entropy= -0.675962313571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3756846E-05 (-0.2937656E-05) number of electron 559.9999995 magnetization augmentation part 35.1695971 magnetization free energy = -0.675962309814E+03 energy without entropy= -0.675962309814E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4976 2 -35.4976 3 -35.1628 4 -35.1628 5 -35.1385 6 -35.1385 7 -35.1385 8 -35.1385 9 -39.5233 10 -39.5958 11 -39.2610 12 -39.2610 13 -38.9708 14 -38.9709 15 -38.9708 16 -38.9709 17 -95.0216 18 -95.0216 19 -95.0216 20 -95.0216 21 -94.8050 22 -94.8050 23 -94.8050 24 -94.8050 25 -93.9259 26 -93.9259 27 -93.6916 28 -93.6916 29 -93.3583 30 -93.3583 31 -93.3583 32 -93.3583 33 -74.3492 34 -74.3492 35 -74.3492 36 -74.3492 37 -74.4666 38 -74.4666 39 -74.4666 40 -74.4666 41 -74.5137 42 -74.5137 43 -74.5137 44 -74.5137 45 -74.6288 46 -74.6288 47 -74.6288 48 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----------------------------------------------------------------------------------------------- -.273E-10 -.645E-10 0.304E-10 0.242E-12 0.483E-12 0.483E-12 0.888E-14 0.311E-14 -.178E-14 -.750E-11 0.333E-11 -.103E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30856 -0.00000 4.06714 -0.012634 -0.000000 0.033002 5.56234 -0.00000 5.54498 0.012634 -0.000000 -0.033002 3.09440 -0.00000 8.94627 -0.006753 -0.000000 -0.012715 15.77650 -0.00000 0.66585 0.006753 -0.000000 0.012715 22.80722 5.08856 8.14496 -0.054518 -0.008212 0.061146 15.69251 5.08856 1.56647 0.054518 -0.008212 -0.061146 5.87809 3.21495 1.51681 0.054518 0.008212 -0.061146 12.99281 3.21495 8.09530 -0.054518 0.008212 0.061146 9.43545 -0.00000 4.80606 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.52824 4.15176 4.78123 -0.000000 -0.000000 0.000000 14.34266 4.15176 4.83089 -0.000000 -0.000000 0.000000 19.42926 4.12187 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4.96287 6.77171 0.065911 0.002502 0.054356 12.57942 4.96287 2.84041 -0.065911 0.002502 -0.054356 12.98741 -0.00000 7.70690 0.138108 -0.000000 0.049463 5.88349 -0.00000 1.90522 -0.138108 -0.000000 -0.049463 12.07316 -0.00000 9.03437 0.178535 -0.000000 0.160170 6.79774 -0.00000 0.57775 -0.178535 -0.000000 -0.160170 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7674041183 eV energy without entropy= -687.7674041183 energy(sigma->0) = -687.76740412 d Force = 0.3464615E-01[ 0.164E-02, 0.677E-01] d Energy = 0.5014451E-01-0.155E-01 d Force = 0.3392208E+01[ 0.335E+01, 0.344E+01] d Ewald = 0.1048772E+02-0.710E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2689383E-01 (-0.2004811E+00) number of electron 559.9999991 magnetization augmentation part 35.1299059 magnetization free energy = -0.675989207405E+03 energy without entropy= -0.675989207405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3764090E-02 (-0.5897514E-02) number of electron 559.9999991 magnetization augmentation part 35.1730652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 1.1464 free energy = -0.675985443316E+03 energy without entropy= -0.675985443316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1398447E-02 (-0.4936207E-03) number of electron 559.9999991 magnetization augmentation part 35.1842608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 1.2905 1.2905 free energy = -0.675984044868E+03 energy without entropy= -0.675984044868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2300019E-03 (-0.9531736E-04) number of electron 559.9999991 magnetization augmentation part 35.1736544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.0896 1.0167 1.0167 free energy = -0.675983814866E+03 energy without entropy= -0.675983814866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.8416013E-05 (-0.1646806E-04) number of electron 559.9999991 magnetization augmentation part 35.1734597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 1.9275 1.0507 1.1818 1.1818 free energy = -0.675983806450E+03 energy without entropy= -0.675983806450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.8239585E-05 (-0.3917108E-05) number of electron 559.9999991 magnetization augmentation part 35.1734597 magnetization free energy = -0.675983814690E+03 energy without entropy= -0.675983814690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4828 2 -35.4828 3 -35.1509 4 -35.1509 5 -35.1292 6 -35.1292 7 -35.1292 8 -35.1292 9 -39.4989 10 -39.5700 11 -39.2412 12 -39.2412 13 -38.9574 14 -38.9574 15 -38.9574 16 -38.9574 17 -95.0170 18 -95.0170 19 -95.0170 20 -95.0170 21 -94.8007 22 -94.8007 23 -94.8007 24 -94.8007 25 -93.9170 26 -93.9170 27 -93.6799 28 -93.6799 29 -93.3540 30 -93.3540 31 -93.3540 32 -93.3540 33 -74.3432 34 -74.3432 35 -74.3432 36 -74.3432 37 -74.4730 38 -74.4730 39 -74.4730 40 -74.4730 41 -74.5230 42 -74.5230 43 -74.5230 44 -74.5230 45 -74.6143 46 -74.6143 47 -74.6143 48 -74.6143 49 -74.4752 50 -74.4752 51 -74.4752 52 -74.4752 53 -74.4737 54 -74.4737 55 -74.4737 56 -74.4737 57 -74.5734 58 -74.5734 59 -74.5734 60 -74.5734 61 -74.0916 62 -74.0916 63 -74.0916 64 -74.0916 65 -76.2911 66 -76.2911 67 -75.7297 68 -75.7297 69 -75.3636 70 -75.3636 71 -75.3636 72 -75.3636 73 -74.8559 74 -74.8559 75 -74.8559 76 -74.8559 77 -75.2652 78 -75.2652 79 -75.2652 80 -75.2652 81 -75.2754 82 -75.2754 83 -75.2754 84 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-.522E+02 -.143E+02 -.246E+02 0.675E+01 0.205E+01 0.376E+01 0.125E-03 -.105E-02 -.669E-03 -.617E+02 -.191E-05 0.199E+02 0.689E+02 -.787E-12 -.228E+02 -.707E+01 0.000E+00 0.290E+01 -.464E-03 0.173E-07 0.442E-03 0.617E+02 0.191E-05 -.199E+02 -.689E+02 0.620E-12 0.228E+02 0.707E+01 0.000E+00 -.290E+01 0.464E-03 -.173E-07 -.442E-03 0.663E+01 -.235E-06 -.810E+02 -.656E+01 -.510E-12 0.895E+02 0.101E+00 0.000E+00 -.825E+01 -.205E-03 0.123E-07 0.561E-03 -.663E+01 0.235E-06 0.810E+02 0.656E+01 0.108E-11 -.895E+02 -.101E+00 0.000E+00 0.825E+01 0.205E-03 -.123E-07 -.561E-03 ----------------------------------------------------------------------------------------------- 0.609E-11 -.106E-10 -.321E-09 -.329E-12 -.392E-12 0.142E-13 0.976E-14 -.160E-13 0.355E-14 -.675E-11 -.126E-10 0.391E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29581 -0.00000 4.06548 -0.011693 0.000000 0.034500 5.55581 -0.00000 5.54073 0.011693 0.000000 -0.034500 3.09139 -0.00000 8.94017 -0.008510 0.000000 -0.013137 15.76024 -0.00000 0.66604 0.008510 0.000000 0.013137 22.78280 5.09001 8.14026 -0.050217 -0.006303 0.061912 15.67753 5.09001 1.56534 0.050217 -0.006303 -0.061912 5.87317 3.21617 1.51565 0.050217 0.006303 -0.061912 12.97845 3.21617 8.09056 -0.050217 0.006303 0.061912 9.42581 -0.00000 4.80311 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.52363 4.15309 4.77826 0.000000 0.000000 0.000000 14.32799 4.15309 4.82795 0.000000 0.000000 0.000000 19.40954 4.12660 2.44801 0.012233 0.123405 -0.026006 19.05079 4.12660 7.25759 -0.012233 0.123405 0.026006 9.24644 4.17957 7.20790 -0.012233 -0.123405 0.026006 9.60519 4.17957 2.39831 0.012233 -0.123405 -0.026006 21.11887 5.51925 5.02197 0.035196 0.009908 0.069706 17.34146 5.51925 4.68363 -0.035196 0.009908 -0.069706 7.53711 2.78693 4.63394 -0.035196 -0.009908 -0.069706 11.31451 2.78693 4.97227 0.035196 -0.009908 0.069706 16.91997 2.76169 9.45813 -0.131706 0.053697 -0.114549 21.54036 2.76169 0.24747 0.131706 0.053697 0.114549 11.73600 5.54448 0.19778 0.131706 -0.053697 0.114549 7.11562 5.54448 9.40843 -0.131706 -0.053697 -0.114549 3.93108 -0.00000 2.63629 -0.039197 0.000000 0.041058 14.92054 -0.00000 6.96992 0.039197 0.000000 -0.041058 2.19997 -0.00000 5.89423 -0.061344 0.000000 0.004044 16.65165 -0.00000 3.71198 0.061344 0.000000 -0.004044 22.99262 6.49839 1.42636 0.045097 0.021048 0.008037 15.46771 6.49839 8.27924 -0.045097 0.021048 -0.008037 5.66336 1.80779 8.22955 -0.045097 -0.021048 -0.008037 13.18827 1.80779 1.37666 0.045097 -0.021048 0.008037 20.32897 3.82450 8.82653 -0.036518 -0.079717 0.041586 18.13136 3.82450 0.87907 0.036518 -0.079717 -0.041586 8.32701 4.48168 0.82938 0.036518 0.079717 -0.041586 10.52462 4.48168 8.77683 -0.036518 0.079717 0.041586 20.70704 4.49730 4.04780 -0.066055 0.020824 -0.052640 17.75329 4.49730 5.65780 0.066055 0.020824 0.052640 7.94894 3.80888 5.60811 0.066055 -0.020824 0.052640 10.90269 3.80888 3.99810 -0.066055 -0.020824 -0.052640 20.57128 5.21731 6.37140 0.012021 0.049046 -0.023064 17.88905 5.21731 3.33420 -0.012021 0.049046 0.023064 8.08470 3.08887 3.28450 -0.012021 -0.049046 0.023064 10.76692 3.08887 6.32171 0.012021 -0.049046 -0.023064 20.68661 6.88339 4.59805 0.006542 0.056444 -0.079415 17.77372 6.88339 5.10755 -0.006542 0.056444 0.079415 7.96937 1.42279 5.05785 -0.006542 -0.056444 0.079415 10.88226 1.42279 4.54836 0.006542 -0.056444 -0.079415 20.28146 1.42820 9.29197 -0.008683 -0.048391 -0.008873 18.17887 1.42820 0.41362 0.008683 -0.048391 0.008873 8.37452 6.87797 0.36393 0.008683 0.048391 0.008873 10.47710 6.87797 9.24228 -0.008683 0.048391 -0.008873 21.00347 3.03871 1.62844 0.025510 -0.025262 -0.069935 17.45686 3.03871 8.07715 -0.025510 -0.025262 0.069935 7.65251 5.26747 8.02746 -0.025510 0.025262 0.069935 11.19912 5.26747 1.57875 0.025510 0.025262 -0.069935 22.61281 5.55274 5.12079 0.037613 -0.009480 0.026267 15.84752 5.55274 4.58481 -0.037613 -0.009480 -0.026267 6.04317 2.75344 4.53512 -0.037613 0.009480 -0.026267 12.80845 2.75344 5.07109 0.037613 0.009480 0.026267 3.40804 2.73771 0.18625 -0.118106 -0.052582 -0.006013 15.44358 2.73771 9.41996 0.118106 -0.052582 0.006013 25.24793 5.56847 9.46965 0.118106 0.052582 0.006013 13.21240 5.56847 0.23595 -0.118106 0.052582 -0.006013 0.64912 -0.00000 2.10713 -0.041777 0.000000 0.078923 18.20250 -0.00000 7.49908 0.041777 0.000000 -0.078923 9.75582 -0.00000 6.94595 -0.107791 0.000000 -0.276780 9.09580 -0.00000 2.66026 0.107791 0.000000 0.276780 3.67235 2.87238 6.22901 0.095805 0.123729 0.036273 15.17927 2.87238 3.37720 -0.095805 0.123729 -0.036273 24.98363 5.43380 3.42689 -0.095805 -0.123729 -0.036273 13.47670 5.43380 6.27870 0.095805 -0.123729 0.036273 19.99690 5.88298 1.55297 -0.061250 -0.051572 0.001393 18.46343 5.88298 8.15263 0.061250 -0.051572 -0.001393 8.65908 2.42320 8.10294 0.061250 0.051572 -0.001393 10.19255 2.42320 1.50327 -0.061250 0.051572 0.001393 19.53938 2.33462 6.34796 -0.162472 -0.101777 0.065308 18.92095 2.33462 3.35764 0.162472 -0.101777 -0.065308 9.11659 5.97156 3.30794 0.162472 0.101777 -0.065308 9.73503 5.97156 6.29827 -0.162472 0.101777 0.065308 3.59687 3.10246 3.25595 0.025657 -0.012956 0.076771 15.25475 3.10246 6.35026 -0.025657 -0.012956 -0.076771 25.05911 5.20372 6.39996 -0.025657 0.012956 -0.076771 13.40123 5.20372 3.30564 0.025657 0.012956 0.076771 12.04979 -0.00000 8.05202 -0.107462 0.000000 -0.054271 6.80184 -0.00000 1.55419 0.107462 0.000000 0.054271 1.61949 -0.00000 2.30188 -0.012265 0.000000 0.022063 17.23214 -0.00000 7.30433 0.012265 0.000000 -0.022063 0.17699 -0.00000 2.96040 0.121052 0.000000 0.066716 18.67464 -0.00000 6.64581 -0.121052 0.000000 -0.066716 10.68572 -0.00000 7.35201 0.161060 0.000000 -0.072537 8.16590 -0.00000 2.25420 -0.161060 0.000000 0.072537 9.14926 -0.00000 7.69959 -0.256722 0.000000 0.156278 9.70236 -0.00000 1.90662 0.256722 0.000000 -0.156278 4.32034 2.53142 6.91391 0.083207 0.047290 0.027165 14.53128 2.53142 2.69230 -0.083207 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6.85747 0.047737 -0.037345 0.128967 19.55117 1.78476 2.84813 -0.047737 -0.037345 -0.128967 9.74681 6.52142 2.79843 -0.047737 0.037345 -0.128967 9.10481 6.52142 6.80778 0.047737 0.037345 0.128967 3.67520 2.12403 3.14790 0.028466 0.016685 0.033273 15.17642 2.12403 6.45831 -0.028466 0.016685 -0.033273 24.98077 6.18214 6.50800 -0.028466 -0.016685 -0.033273 13.47956 6.18214 3.19760 0.028466 -0.016685 0.033273 22.36973 3.34087 2.88753 -0.037619 -0.013231 -0.038990 16.09060 3.34087 6.81807 0.037619 -0.013231 0.038990 6.28625 4.96531 6.76837 0.037619 0.013231 0.038990 12.56538 4.96531 2.83784 -0.037619 0.013231 -0.038990 12.97593 -0.00000 7.70198 0.127610 0.000000 0.043702 5.87569 -0.00000 1.90423 -0.127610 0.000000 -0.043702 12.06355 -0.00000 9.03005 0.166554 0.000000 0.129412 6.78807 -0.00000 0.57616 -0.166554 0.000000 -0.129412 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8084463309 eV energy without entropy= -687.8084463309 energy(sigma->0) = -687.80844633 d Force = 0.3362125E-01[ 0.282E-01, 0.390E-01] d Energy = 0.4104221E-01-0.742E-02 d Force = 0.9991032E+00[ 0.981E+00, 0.102E+01] d Ewald = 0.8502888E+01-0.750E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.041042 1 .order -0.041119 -0.047774 -0.034463 (g-gl).g = 0.206E+00 g.g = 0.234E+00 gl.gl = 0.215E+00 g(Force) = 0.212E+00 g(Stress)= 0.219E-01 ortho = 0.307E-01 gamma = 0.96095 trial = 0.18103 opt step = 0.64975 (harmonic = 0.64975) maximal distance =0.02943833 next E = -687.853138 (d E = -0.08573) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2918903E-01 (-0.1341215E+01) number of electron 559.9999984 magnetization augmentation part 35.0723204 magnetization free energy = -0.676012995483E+03 energy without entropy= -0.676012995483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2520267E-01 (-0.3981699E-01) number of electron 559.9999984 magnetization augmentation part 35.1840326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 1.1448 free energy = -0.675987792815E+03 energy without entropy= -0.675987792815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9254003E-02 (-0.3289628E-02) number of electron 559.9999984 magnetization augmentation part 35.2114458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2949 1.2949 1.2949 free energy = -0.675978538812E+03 energy without entropy= -0.675978538812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1615435E-02 (-0.6505557E-03) number of electron 559.9999984 magnetization augmentation part 35.1838199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3686 2.0813 1.0122 1.0122 free energy = -0.675976923377E+03 energy without entropy= -0.675976923377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1162944E-03 (-0.1109904E-03) number of electron 559.9999984 magnetization augmentation part 35.1832792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 1.9015 1.0739 1.1720 1.1720 free energy = -0.675976807083E+03 energy without entropy= -0.675976807083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.1875288E-04 (-0.2740705E-04) number of electron 559.9999984 magnetization augmentation part 35.1821809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 2.1613 1.4963 1.4963 0.9094 0.9094 free energy = -0.675976825836E+03 energy without entropy= -0.675976825836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7454051E-05 (-0.4645326E-05) number of electron 559.9999984 magnetization augmentation part 35.1821809 magnetization free energy = -0.675976833290E+03 energy without entropy= -0.675976833290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4452 2 -35.4452 3 -35.1199 4 -35.1199 5 -35.1081 6 -35.1081 7 -35.1081 8 -35.1081 9 -39.4321 10 -39.4945 11 -39.1920 12 -39.1920 13 -38.9209 14 -38.9209 15 -38.9209 16 -38.9209 17 -95.0048 18 -95.0048 19 -95.0048 20 -95.0048 21 -94.7871 22 -94.7871 23 -94.7871 24 -94.7871 25 -93.8950 26 -93.8950 27 -93.6500 28 -93.6500 29 -93.3445 30 -93.3445 31 -93.3445 32 -93.3445 33 -74.3270 34 -74.3270 35 -74.3270 36 -74.3270 37 -74.4887 38 -74.4887 39 -74.4887 40 -74.4887 41 -74.5478 42 -74.5478 43 -74.5478 44 -74.5478 45 -74.5760 46 -74.5760 47 -74.5760 48 -74.5760 49 -74.4380 50 -74.4380 51 -74.4380 52 -74.4380 53 -74.4796 54 -74.4796 55 -74.4796 56 -74.4796 57 -74.5378 58 -74.5378 59 -74.5378 60 -74.5378 61 -74.0976 62 -74.0976 63 -74.0976 64 -74.0976 65 -76.2129 66 -76.2129 67 -75.6923 68 -75.6923 69 -75.3349 70 -75.3349 71 -75.3349 72 -75.3349 73 -74.8683 74 -74.8683 75 -74.8683 76 -74.8683 77 -75.2173 78 -75.2173 79 -75.2173 80 -75.2173 81 -75.2532 82 -75.2532 83 -75.2532 84 -75.2532 85 -75.4379 86 -75.4379 87 -39.4171 88 -39.4171 89 -40.2194 90 -40.2194 91 -38.4086 92 -38.4086 93 -39.8657 94 -39.8657 95 -38.4865 96 -38.4865 97 -38.4865 98 -38.4865 99 -38.9659 100 -38.9659 101 -38.9659 102 -38.9659 103 -38.2104 104 -38.2104 105 -38.2104 106 -38.2104 107 -38.7960 108 -38.7960 109 -38.7960 110 -38.7960 111 -38.8970 112 -38.8970 113 -38.8970 114 -38.8970 115 -39.1424 116 -39.1424 117 -39.1424 118 -39.1424 119 -38.8071 120 -38.8071 121 -38.8071 122 -38.8071 123 -38.5131 124 -38.5131 125 -38.5131 126 -38.5131 127 -38.8775 128 -38.8775 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----------------------------------------------------------------------------------------------- -.124E-10 -.137E-09 -.293E-09 -.595E-13 0.110E-12 -.185E-12 -.115E-13 -.844E-14 -.266E-13 -.431E-11 0.921E-11 -.902E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26280 -0.00000 4.06116 -0.008262 -0.000000 0.038612 5.53891 -0.00000 5.52975 0.008262 -0.000000 -0.038612 3.08358 -0.00000 8.92439 -0.012225 -0.000000 -0.014852 15.71813 -0.00000 0.66652 0.012225 -0.000000 0.014852 22.71959 5.09375 8.12808 -0.040055 -0.001805 0.064466 15.63873 5.09375 1.56242 0.040055 -0.001805 -0.064466 5.86043 3.21932 1.51262 0.040055 0.001805 -0.064466 12.94128 3.21932 8.07829 -0.040055 0.001805 0.064466 9.40086 -0.00000 4.79546 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51170 4.15653 4.77056 -0.000000 -0.000000 0.000000 14.29001 4.15653 4.82035 -0.000000 -0.000000 0.000000 19.35849 4.13886 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6.75974 -0.033437 0.040841 0.000141 12.52903 4.97162 2.83118 0.033437 0.040841 -0.000141 12.94621 -0.00000 7.68925 0.101307 -0.000000 0.028516 5.85551 -0.00000 1.90167 -0.101307 -0.000000 -0.028516 12.03865 -0.00000 9.01887 0.134987 -0.000000 0.049629 6.76307 -0.00000 0.57204 -0.134987 -0.000000 -0.049629 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8519775893 eV energy without entropy= -687.8519775893 energy(sigma->0) = -687.85197759 d Force = 0.3691801E-01[ 0.808E-03, 0.730E-01] d Energy = 0.4353126E-01-0.661E-02 d Force = 0.2417476E+01[ 0.229E+01, 0.254E+01] d Ewald = 0.2185288E+02-0.194E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1429077E-01 (-0.3013225E+00) number of electron 559.9999987 magnetization augmentation part 35.1237114 magnetization free energy = -0.675991116609E+03 energy without entropy= -0.675991116609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7354675E-02 (-0.8869788E-02) number of electron 559.9999987 magnetization augmentation part 35.1839775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 1.1948 free energy = -0.675983761935E+03 energy without entropy= -0.675983761935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1886783E-02 (-0.6989519E-03) number of electron 559.9999987 magnetization augmentation part 35.1974628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.2308 1.3298 free energy = -0.675981875152E+03 energy without entropy= -0.675981875152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2214308E-03 (-0.1257000E-03) number of electron 559.9999987 magnetization augmentation part 35.1835073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 1.8961 1.0518 1.0518 free energy = -0.675981653721E+03 energy without entropy= -0.675981653721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.4754620E-06 (-0.1709212E-04) number of electron 559.9999987 magnetization augmentation part 35.1833314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 1.0088 1.0088 1.7328 1.7328 free energy = -0.675981653246E+03 energy without entropy= -0.675981653246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1392872E-04 (-0.3936002E-05) number of electron 559.9999987 magnetization augmentation part 35.1822269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 2.2401 0.9966 0.9966 1.4605 1.3494 free energy = -0.675981667174E+03 energy without entropy= -0.675981667174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.4959009E-05 (-0.7115656E-06) number of electron 559.9999987 magnetization augmentation part 35.1822269 magnetization free energy = -0.675981672133E+03 energy without entropy= -0.675981672133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4353 2 -35.4353 3 -35.1048 4 -35.1048 5 -35.0952 6 -35.0952 7 -35.0952 8 -35.0952 9 -39.4185 10 -39.4740 11 -39.1667 12 -39.1667 13 -38.8932 14 -38.8932 15 -38.8932 16 -38.8932 17 -95.0003 18 -95.0003 19 -95.0003 20 -95.0003 21 -94.7787 22 -94.7787 23 -94.7787 24 -94.7787 25 -93.8894 26 -93.8894 27 -93.6318 28 -93.6318 29 -93.3464 30 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6.18617 3.19372 0.028289 0.026595 0.029348 22.28247 3.34071 2.87588 0.034208 -0.043445 0.001484 16.03457 3.34071 6.80327 -0.034208 -0.043445 -0.001484 6.26664 4.97392 6.75414 -0.034208 0.043445 -0.001484 12.51454 4.97392 2.82675 0.034208 0.043445 0.001484 12.93501 -0.00000 7.68142 0.041559 0.000000 0.029866 5.84616 -0.00000 1.89947 -0.041559 0.000000 -0.029866 12.02971 -0.00000 9.01176 0.107545 0.000000 0.027078 6.75147 -0.00000 0.56914 -0.107545 0.000000 -0.027078 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8838892200 eV energy without entropy= -687.8838892200 energy(sigma->0) = -687.88388922 d Force = 0.3212851E-01[ 0.272E-01, 0.371E-01] d Energy = 0.3191163E-01 0.217E-03 d Force = 0.4410126E+01[ 0.439E+01, 0.443E+01] d Ewald = 0.1535291E+02-0.109E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031912 1 .order -0.031904 -0.037227 -0.026580 (g-gl).g = 0.255E+00 g.g = 0.197E+00 gl.gl = 0.234E+00 g(Force) = 0.190E+00 g(Stress)= 0.703E-02 ortho =-0.411E-02 gamma = 1.08734 trial = 0.19342 opt step = 0.67626 (harmonic = 0.67626) maximal distance =0.03502323 next E = -687.917059 (d E = -0.06508) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2405148E-01 (-0.1873394E+01) number of electron 559.9999997 magnetization augmentation part 35.0391866 magnetization free energy = -0.676005718656E+03 energy without entropy= -0.676005718656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4641943E-01 (-0.5607434E-01) number of electron 559.9999997 magnetization augmentation part 35.1903349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 1.1878 free energy = -0.675959299227E+03 energy without entropy= -0.675959299227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1162020E-01 (-0.4231323E-02) number of electron 559.9999997 magnetization augmentation part 35.2222374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.1964 1.3726 free energy = -0.675947679029E+03 energy without entropy= -0.675947679029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1482465E-02 (-0.7969549E-03) number of electron 559.9999997 magnetization augmentation part 35.1875615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 1.8918 1.0483 1.0483 free energy = -0.675946196564E+03 energy without entropy= -0.675946196564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.7059218E-04 (-0.1017750E-03) number of electron 559.9999997 magnetization augmentation part 35.1870707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 1.0119 1.0119 1.7337 1.7337 free energy = -0.675946125971E+03 energy without entropy= -0.675946125971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.3505118E-04 (-0.2332559E-04) number of electron 559.9999997 magnetization augmentation part 35.1843593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.2336 1.5467 1.0016 1.0016 1.2898 free energy = -0.675946161023E+03 energy without entropy= -0.675946161023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1081536E-04 (-0.4805320E-05) number of electron 559.9999997 magnetization augmentation part 35.1836178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 2.1844 2.1844 1.1624 1.1624 0.9392 0.9392 free energy = -0.675946171838E+03 energy without entropy= -0.675946171838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2821995E-05 (-0.1056390E-05) number of electron 559.9999997 magnetization augmentation part 35.1836178 magnetization free energy = -0.675946174660E+03 energy without entropy= -0.675946174660E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4130 2 -35.4130 3 -35.0686 4 -35.0686 5 -35.0611 6 -35.0611 7 -35.0611 8 -35.0611 9 -39.3828 10 -39.4257 11 -39.1030 12 -39.1030 13 -38.8220 14 -38.8220 15 -38.8220 16 -38.8220 17 -94.9883 18 -94.9883 19 -94.9883 20 -94.9883 21 -94.7572 22 -94.7572 23 -94.7572 24 -94.7572 25 -93.8780 26 -93.8780 27 -93.5904 28 -93.5904 29 -93.3501 30 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0.023107 0.009611 0.029705 22.22041 3.33886 2.86316 0.036926 -0.049762 0.006001 15.99361 3.33886 6.78762 -0.036926 -0.049762 -0.006001 6.25155 4.97965 6.74017 -0.036926 0.049762 -0.006001 12.47835 4.97965 2.81571 0.036926 0.049762 0.006001 12.90704 -0.00000 7.66190 -0.104024 0.000000 0.031825 5.82286 -0.00000 1.89399 0.104024 0.000000 -0.031825 12.00736 -0.00000 8.99398 0.037661 0.000000 -0.030837 6.72254 -0.00000 0.56190 -0.037661 0.000000 0.030837 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9158430092 eV energy without entropy= -687.9158430092 energy(sigma->0) = -687.91584301 d Force = 0.3712014E-01[ 0.647E-02, 0.678E-01] d Energy = 0.3195379E-01 0.517E-02 d Force = 0.1082986E+02[ 0.107E+02, 0.109E+02] d Ewald = 0.3824882E+02-0.274E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1724414E-01 (-0.4389297E+00) number of electron 560.0000004 magnetization augmentation part 35.1389657 magnetization free energy = -0.675963415980E+03 energy without entropy= -0.675963415980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2388284E-03 (-0.1187590E-01) number of electron 560.0000004 magnetization augmentation part 35.1895767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.0075 free energy = -0.675963654808E+03 energy without entropy= -0.675963654808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1838446E-02 (-0.5540516E-03) number of electron 560.0000004 magnetization augmentation part 35.1974406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 1.0812 1.5968 free energy = -0.675961816362E+03 energy without entropy= -0.675961816362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.3703498E-03 (-0.2163107E-03) number of electron 560.0000004 magnetization augmentation part 35.1874364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 2.0214 0.9509 0.9509 free energy = -0.675961446012E+03 energy without entropy= -0.675961446012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3366476E-05 (-0.2679073E-04) number of electron 560.0000004 magnetization augmentation part 35.1879920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.3270 0.9551 1.1105 1.1105 free energy = -0.675961442646E+03 energy without entropy= -0.675961442646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8840740E-05 (-0.9007424E-05) number of electron 560.0000004 magnetization augmentation part 35.1879920 magnetization free energy = -0.675961451486E+03 energy without entropy= -0.675961451486E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3989 2 -35.3989 3 -35.0619 4 -35.0619 5 -35.0527 6 -35.0527 7 -35.0527 8 -35.0527 9 -39.3578 10 -39.4417 11 -39.0790 12 -39.0790 13 -38.8084 14 -38.8084 15 -38.8084 16 -38.8084 17 -94.9874 18 -94.9874 19 -94.9874 20 -94.9874 21 -94.7646 22 -94.7646 23 -94.7646 24 -94.7646 25 -93.8687 26 -93.8687 27 -93.5662 28 -93.5662 29 -93.3413 30 -93.3413 31 -93.3413 32 -93.3413 33 -74.3274 34 -74.3274 35 -74.3274 36 -74.3274 37 -74.4688 38 -74.4688 39 -74.4688 40 -74.4688 41 -74.4939 42 -74.4939 43 -74.4939 44 -74.4939 45 -74.5891 46 -74.5891 47 -74.5891 48 -74.5891 49 -74.4471 50 -74.4471 51 -74.4471 52 -74.4471 53 -74.4514 54 -74.4515 55 -74.4514 56 -74.4515 57 -74.5227 58 -74.5227 59 -74.5227 60 -74.5227 61 -74.0443 62 -74.0443 63 -74.0443 64 -74.0443 65 -76.1031 66 -76.1031 67 -75.5738 68 -75.5738 69 -75.2590 70 -75.2589 71 -75.2590 72 -75.2589 73 -74.8461 74 -74.8461 75 -74.8461 76 -74.8461 77 -75.0810 78 -75.0810 79 -75.0810 80 -75.0810 81 -75.1946 82 -75.1946 83 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-0.029844 3.06522 -0.00000 8.88283 -0.012327 0.000000 -0.021729 15.64949 -0.00000 0.65915 0.012327 0.000000 0.021729 22.60859 5.09668 8.08799 -0.020090 -0.004960 0.056560 15.57729 5.09668 1.54315 0.020090 -0.004960 -0.056560 5.84170 3.22298 1.49857 0.020090 0.004960 -0.056560 12.87300 3.22298 8.04341 -0.020090 0.004960 0.056560 9.35735 -0.00000 4.77099 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48956 4.15983 4.74870 -0.000000 0.000000 0.000000 14.22515 4.15983 4.79328 -0.000000 0.000000 0.000000 19.27196 4.15661 2.41677 -0.058357 -0.211996 0.074123 18.91393 4.15661 7.21436 0.058357 -0.211996 -0.074123 9.17834 4.16305 7.16979 0.058357 0.211996 -0.074123 9.53637 4.16305 2.37220 -0.058357 0.211996 0.074123 20.96699 5.53470 4.97802 0.106075 0.059447 0.131763 17.21889 5.53470 4.65312 -0.106075 0.059447 -0.131763 7.48330 2.78496 4.60854 -0.106075 -0.059447 -0.131763 11.23141 2.78496 4.93344 0.106075 -0.059447 0.131763 16.79749 2.75547 9.39133 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3.80636 3.95928 0.032448 -0.115918 0.132950 20.42736 5.24001 6.33122 -0.094252 0.027930 -0.074105 17.75853 5.24001 3.29992 0.094252 0.027930 0.074105 8.02294 3.07966 3.25534 0.094252 -0.027930 0.074105 10.69177 3.07966 6.28664 -0.094252 -0.027930 -0.074105 20.54603 6.90233 4.55198 -0.047883 -0.024809 -0.095828 17.63985 6.90233 5.07916 0.047883 -0.024809 0.095828 7.90426 1.41733 5.03458 0.047883 0.024809 0.095828 10.81044 1.41733 4.50740 -0.047883 0.024809 -0.095828 20.13671 1.41958 9.23526 -0.067201 0.019663 -0.036078 18.04918 1.41958 0.39588 0.067201 0.019663 0.036078 8.31359 6.90008 0.35130 0.067201 -0.019663 0.036078 10.40112 6.90008 9.19068 -0.067201 -0.019663 -0.036078 20.86167 3.03911 1.61918 -0.081492 -0.008041 0.010492 17.32421 3.03911 8.01196 0.081492 -0.008041 -0.010492 7.58863 5.28055 7.96738 0.081492 0.008041 -0.010492 11.12608 5.28055 1.57460 -0.081492 0.008041 0.010492 22.45659 5.56618 5.08964 0.132364 -0.036975 -0.087480 15.72930 5.56618 4.54150 -0.132364 -0.036975 0.087480 5.99371 2.75348 4.49692 -0.132364 0.036975 0.087480 12.72100 2.75348 5.04506 0.132364 0.036975 -0.087480 3.38837 2.72874 0.18594 0.138824 -0.014822 -0.026539 15.32634 2.72874 9.35605 -0.138824 -0.014822 0.026539 25.06193 5.59092 9.40063 -0.138824 0.014822 0.026539 13.12396 5.59092 0.23051 0.138824 0.014822 -0.026539 0.64860 -0.00000 2.11477 -0.030175 0.000000 0.063468 18.06611 -0.00000 7.42722 0.030175 0.000000 -0.063468 9.67619 -0.00000 6.89519 0.157532 0.000000 -0.034234 9.03852 -0.00000 2.64680 -0.157532 0.000000 0.034234 3.64618 2.88176 6.18953 0.004471 0.003243 0.050576 15.06853 2.88176 3.35245 -0.004471 0.003243 -0.050576 24.80412 5.43790 3.39703 -0.004471 -0.003243 -0.050576 13.38177 5.43790 6.23411 0.004471 -0.003243 0.050576 19.84282 5.89179 1.55787 0.054080 0.201067 -0.030879 18.34307 5.89179 8.07327 -0.054080 0.201067 0.030879 8.60748 2.42787 8.02869 -0.054080 -0.201067 0.030879 10.10723 2.42787 1.51330 0.054080 -0.201067 -0.030879 19.38527 2.34403 6.31823 -0.092862 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18.77538 1.80675 6.86702 0.099623 -0.063451 0.079567 19.41050 1.80675 2.76412 -0.099623 -0.063451 -0.079567 9.67492 6.51291 2.71954 -0.099623 0.063451 -0.079567 9.03979 6.51291 6.82244 0.099623 0.063451 0.079567 3.65564 2.13131 3.13923 0.017964 0.011175 0.029463 15.05907 2.13131 6.40276 -0.017964 0.011175 -0.029463 24.79465 6.18835 6.44734 -0.017964 -0.011175 -0.029463 13.39123 6.18835 3.18380 0.017964 -0.011175 0.029463 22.20437 3.33731 2.85327 -0.018044 -0.038499 -0.024392 15.98152 3.33731 6.77786 0.018044 -0.038499 0.024392 6.24593 4.98235 6.73329 0.018044 0.038499 0.024392 12.46878 4.98235 2.80870 -0.018044 0.038499 -0.024392 12.89770 -0.00000 7.65188 -0.044140 0.000000 0.013244 5.81701 -0.00000 1.89011 0.044140 0.000000 -0.013244 12.00153 -0.00000 8.98397 0.033716 0.000000 0.010704 6.71318 -0.00000 0.55802 -0.033716 0.000000 -0.010704 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9558798319 eV energy without entropy= -687.9558798319 energy(sigma->0) = -687.95587983 d Force = 0.4134076E-01[ 0.321E-01, 0.505E-01] d Energy = 0.4003682E-01 0.130E-02 d Force = 0.8702458E+01[ 0.866E+01, 0.874E+01] d Ewald = 0.1771268E+02-0.901E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040037 1 .order -0.040088 -0.049606 -0.030570 (g-gl).g = 0.126E+00 g.g = 0.173E+00 gl.gl = 0.197E+00 g(Force) = 0.166E+00 g(Stress)= 0.743E-02 ortho =-0.335E-02 gamma = 0.64002 trial = 0.28999 opt step = 0.75568 (harmonic = 0.75568) maximal distance =0.02877705 next E = -687.980478 (d E = -0.06463) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1007570E-01 (-0.1131051E+01) number of electron 560.0000016 magnetization augmentation part 35.1164945 magnetization free energy = -0.675951366941E+03 energy without entropy= -0.675951366941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6283713E-03 (-0.3076550E-01) number of electron 560.0000016 magnetization augmentation part 35.1977636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 1.0087 free energy = -0.675951995312E+03 energy without entropy= -0.675951995312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4704483E-02 (-0.1418497E-02) number of electron 560.0000016 magnetization augmentation part 35.2097310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 1.0778 1.6029 free energy = -0.675947290829E+03 energy without entropy= -0.675947290829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.9658412E-03 (-0.5534622E-03) number of electron 560.0000016 magnetization augmentation part 35.1935924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.0231 0.9479 0.9479 free energy = -0.675946324988E+03 energy without entropy= -0.675946324988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2338224E-04 (-0.6936996E-04) number of electron 560.0000016 magnetization augmentation part 35.1945163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 2.3251 0.9567 1.1108 1.1108 free energy = -0.675946301606E+03 energy without entropy= -0.675946301606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1010580E-04 (-0.2306609E-04) number of electron 560.0000016 magnetization augmentation part 35.1934838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.6882 1.0042 1.0042 1.1885 1.1885 free energy = -0.675946311712E+03 energy without entropy= -0.675946311712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.1109664E-05 (-0.3113336E-05) number of electron 560.0000016 magnetization augmentation part 35.1934838 magnetization free energy = -0.675946312821E+03 energy without entropy= -0.675946312821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3721 2 -35.3721 3 -35.0503 4 -35.0503 5 -35.0373 6 -35.0373 7 -35.0373 8 -35.0373 9 -39.3160 10 -39.4736 11 -39.0398 12 -39.0398 13 -38.7884 14 -38.7884 15 -38.7884 16 -38.7884 17 -94.9844 18 -94.9844 19 -94.9844 20 -94.9844 21 -94.7768 22 -94.7768 23 -94.7768 24 -94.7768 25 -93.8529 26 -93.8529 27 -93.5282 28 -93.5282 29 -93.3253 30 -93.3253 31 -93.3253 32 -93.3253 33 -74.3275 34 -74.3275 35 -74.3275 36 -74.3275 37 -74.4836 38 -74.4836 39 -74.4836 40 -74.4836 41 -74.4922 42 -74.4922 43 -74.4922 44 -74.4922 45 -74.5654 46 -74.5654 47 -74.5654 48 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129 -39.0236 130 -39.0236 E-fermi : -0.2927 XC(G=0): -8.5320 alpha+bet : -7.7083 Fermi energy: -0.2926791318 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0930 2.00000 2 -28.0930 2.00000 3 -27.7884 2.00000 4 -27.7881 2.00000 5 -27.7692 2.00000 6 -27.7689 2.00000 7 -27.7629 2.00000 8 -27.7629 2.00000 9 -23.4073 2.00000 10 -23.3981 2.00000 11 -23.3368 2.00000 12 -23.3344 2.00000 13 -23.1902 2.00000 14 -23.1831 2.00000 15 -23.1268 2.00000 16 -23.1213 2.00000 17 -20.7648 2.00000 18 -20.7548 2.00000 19 -20.4342 2.00000 20 -20.4217 2.00000 21 -19.9895 2.00000 22 -19.9861 2.00000 23 -19.8847 2.00000 24 -19.8837 2.00000 25 -19.8835 2.00000 26 -19.8786 2.00000 27 -19.8587 2.00000 28 -19.8525 2.00000 29 -19.8169 2.00000 30 -19.8147 2.00000 31 -19.7790 2.00000 32 -19.7704 2.00000 33 -19.7502 2.00000 34 -19.7298 2.00000 35 -19.6446 2.00000 36 -19.6232 2.00000 37 -19.5379 2.00000 38 -19.5124 2.00000 39 -19.2733 2.00000 40 -19.2496 2.00000 41 -19.2422 2.00000 42 -19.2386 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0.067239 8.30509 6.90153 0.34570 0.089949 0.122425 0.067239 10.38522 6.90153 9.17396 -0.089949 0.122425 -0.067239 20.83694 3.03931 1.61136 0.028532 -0.067694 -0.119867 17.30376 3.03931 7.98823 -0.028532 -0.067694 0.119867 7.57856 5.28220 7.94826 -0.028532 0.067694 0.119867 11.11175 5.28220 1.57139 0.028532 0.067694 -0.119867 22.43714 5.56693 5.07200 -0.063222 -0.000716 -0.067979 15.70356 5.56693 4.52759 0.063222 -0.000716 0.067979 5.97837 2.75458 4.48762 0.063222 0.000716 0.067979 12.71194 2.75458 5.03203 -0.063222 0.000716 -0.067979 3.39175 2.72581 0.18399 -0.063955 -0.018518 -0.020050 15.29856 2.72581 9.33566 0.063955 -0.018518 0.020050 25.02375 5.59570 9.37563 0.063955 0.018518 0.020050 13.11695 5.59570 0.22396 -0.063955 0.018518 -0.020050 0.64810 -0.00000 2.11575 -0.078816 -0.000000 0.185410 18.04221 -0.00000 7.40391 0.078816 -0.000000 -0.185410 9.66105 -0.00000 6.88082 0.141806 -0.000000 -0.139605 9.02926 -0.00000 2.63884 -0.141806 -0.000000 0.139605 3.63721 2.87992 6.17820 0.212904 0.295674 0.145497 15.05310 2.87992 3.34146 -0.212904 0.295674 -0.145497 24.77829 5.44159 3.38143 -0.212904 -0.295674 -0.145497 13.36241 5.44159 6.21816 0.212904 -0.295674 0.145497 19.81885 5.89871 1.55239 -0.046555 0.121384 -0.060905 18.32184 5.89871 8.04721 0.046555 0.121384 0.060905 8.59665 2.42281 8.00724 0.046555 -0.121384 0.060905 10.09366 2.42281 1.51242 -0.046555 -0.121384 -0.060905 19.35755 2.34574 6.30389 -0.191337 -0.198795 0.167666 18.78314 2.34574 3.29571 0.191337 -0.198795 -0.167666 9.05795 5.97578 3.25574 0.191337 0.198795 -0.167666 9.63236 5.97578 6.26392 -0.191337 0.198795 0.167666 3.56004 3.11041 3.23721 0.070550 -0.082641 0.048271 15.13027 3.11041 6.28244 -0.070550 -0.082641 -0.048271 24.85546 5.21110 6.32241 -0.070550 0.082641 -0.048271 13.28524 5.21110 3.27718 0.070550 0.082641 0.048271 11.95523 -0.00000 7.98887 0.045243 -0.000000 -0.000276 6.73508 -0.00000 1.53079 -0.045243 -0.000000 0.000276 1.62262 -0.00000 2.29422 -0.007081 -0.000000 0.005114 17.06769 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0.106408 0.020718 0.073447 12.45341 4.98668 2.79744 -0.106408 0.020718 -0.073447 12.88269 -0.00000 7.63579 0.053122 -0.000000 -0.017379 5.80762 -0.00000 1.88387 -0.053122 -0.000000 0.017379 11.99216 -0.00000 8.96787 0.027636 -0.000000 0.078106 6.69814 -0.00000 0.55179 -0.027636 -0.000000 -0.078106 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9805581665 eV energy without entropy= -687.9805581665 energy(sigma->0) = -687.98055817 d Force = 0.2768787E-01[ 0.379E-02, 0.516E-01] d Energy = 0.2467833E-01 0.301E-02 d Force = 0.1379631E+02[ 0.137E+02, 0.139E+02] d Ewald = 0.2829907E+02-0.145E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2123522E-01 (-0.4013958E+00) number of electron 560.0000020 magnetization augmentation part 35.1695673 magnetization free energy = -0.675967546932E+03 energy without entropy= -0.675967546932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3577197E-02 (-0.9569431E-02) number of electron 560.0000020 magnetization augmentation part 35.1944243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 0.9302 free energy = -0.675971124129E+03 energy without entropy= -0.675971124129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1235050E-02 (-0.3982317E-03) number of electron 560.0000020 magnetization augmentation part 35.1979693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 1.1229 1.3378 free energy = -0.675969889079E+03 energy without entropy= -0.675969889079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3896726E-03 (-0.1917521E-03) number of electron 560.0000020 magnetization augmentation part 35.1963557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.0171 0.9767 0.9767 free energy = -0.675969499407E+03 energy without entropy= -0.675969499407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.4004564E-04 (-0.3026273E-04) number of electron 560.0000020 magnetization augmentation part 35.1945987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.3278 1.0644 1.0644 0.9040 free energy = -0.675969459361E+03 energy without entropy= -0.675969459361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7744849E-05 (-0.8843622E-05) number of electron 560.0000020 magnetization augmentation part 35.1945987 magnetization free energy = -0.675969467106E+03 energy without entropy= -0.675969467106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3702 2 -35.3702 3 -35.0428 4 -35.0428 5 -35.0401 6 -35.0401 7 -35.0401 8 -35.0401 9 -39.3188 10 -39.4472 11 -39.0287 12 -39.0287 13 -38.7871 14 -38.7871 15 -38.7871 16 -38.7871 17 -94.9849 18 -94.9849 19 -94.9849 20 -94.9849 21 -94.7822 22 -94.7822 23 -94.7822 24 -94.7822 25 -93.8455 26 -93.8455 27 -93.5198 28 -93.5198 29 -93.3193 30 -93.3193 31 -93.3193 32 -93.3193 33 -74.3244 34 -74.3244 35 -74.3244 36 -74.3244 37 -74.4481 38 -74.4481 39 -74.4481 40 -74.4481 41 -74.5038 42 -74.5038 43 -74.5038 44 -74.5038 45 -74.5736 46 -74.5736 47 -74.5736 48 -74.5736 49 -74.4649 50 -74.4649 51 -74.4649 52 -74.4649 53 -74.4491 54 -74.4491 55 -74.4491 56 -74.4491 57 -74.5339 58 -74.5339 59 -74.5339 60 -74.5339 61 -74.0838 62 -74.0838 63 -74.0838 64 -74.0838 65 -76.0590 66 -76.0590 67 -75.5637 68 -75.5637 69 -75.2327 70 -75.2327 71 -75.2327 72 -75.2327 73 -74.8230 74 -74.8230 75 -74.8230 76 -74.8230 77 -75.0473 78 -75.0473 79 -75.0473 80 -75.0473 81 -75.1704 82 -75.1704 83 -75.1704 84 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3.79910 3.94579 0.044413 0.024606 0.038094 20.38894 5.24861 6.30357 0.030463 0.081790 -0.056373 17.73515 5.24861 3.27934 -0.030463 0.081790 0.056373 8.01355 3.07590 3.24198 -0.030463 -0.081790 0.056373 10.66734 3.07590 6.26622 0.030463 -0.081790 -0.056373 20.51272 6.90845 4.51891 0.061660 -0.073942 -0.001253 17.61138 6.90845 5.06400 -0.061660 -0.073942 0.001253 7.88977 1.41606 5.02665 -0.061660 0.073942 0.001253 10.79112 1.41606 4.48156 0.061660 0.073942 -0.001253 20.09938 1.41933 9.20230 -0.004065 -0.014824 -0.018921 18.02471 1.41933 0.38061 0.004065 -0.014824 0.018921 8.30311 6.90519 0.34326 0.004065 0.014824 0.018921 10.37778 6.90519 9.16495 -0.004065 0.014824 -0.018921 20.82817 3.03948 1.60583 0.084578 -0.060505 -0.098091 17.29592 3.03948 7.97708 -0.084578 -0.060505 0.098091 7.57432 5.28503 7.93973 -0.084578 0.060505 0.098091 11.10657 5.28503 1.56848 0.084578 0.060505 -0.098091 22.43062 5.56867 5.06196 -0.093404 0.037982 -0.032683 15.69347 5.56867 4.52095 0.093404 0.037982 0.032683 5.97187 2.75584 4.48360 0.093404 -0.037982 0.032683 12.70902 2.75584 5.02461 -0.093404 -0.037982 -0.032683 3.39367 2.72469 0.18272 -0.061979 -0.001590 0.002473 15.28723 2.72469 9.32549 0.061979 -0.001590 -0.002473 25.00883 5.59982 9.36284 0.061979 0.001590 -0.002473 13.11527 5.59982 0.22007 -0.061979 0.001590 0.002473 0.64716 -0.00000 2.11830 -0.009535 0.000000 0.132815 18.03373 -0.00000 7.38990 0.009535 0.000000 -0.132815 9.65618 -0.00000 6.87217 -0.044156 0.000000 -0.124450 9.02471 -0.00000 2.63604 0.044156 0.000000 0.124450 3.63514 2.88253 6.17402 0.088053 0.210336 0.067371 15.04575 2.88253 3.33419 -0.088053 0.210336 -0.067371 24.76735 5.44198 3.37154 -0.088053 -0.210336 -0.067371 13.35674 5.44198 6.21137 0.088053 -0.210336 0.067371 19.80955 5.90508 1.54871 -0.092989 0.107896 -0.031257 18.31455 5.90508 8.03420 0.092989 0.107896 0.031257 8.59295 2.41944 7.99685 0.092989 -0.107896 0.031257 10.08794 2.41944 1.51136 -0.092989 -0.107896 -0.031257 19.34462 2.34526 6.29811 -0.111485 -0.143333 0.102272 18.77947 2.34526 3.28480 0.111485 -0.143333 -0.102272 9.05787 5.97925 3.24745 0.111485 0.143333 -0.102272 9.62302 5.97925 6.26076 -0.111485 0.143333 0.102272 3.55731 3.11116 3.23535 0.030491 -0.049778 0.018379 15.12358 3.11116 6.27286 -0.030491 -0.049778 -0.018379 24.84518 5.21335 6.31021 -0.030491 0.049778 -0.018379 13.27891 5.21335 3.27270 0.030491 0.049778 0.018379 11.95202 -0.00000 7.98164 -0.003713 0.000000 0.005048 6.72887 -0.00000 1.52657 0.003713 0.000000 -0.005048 1.62315 -0.00000 2.29353 -0.039226 0.000000 -0.003031 17.05774 -0.00000 7.21468 0.039226 0.000000 0.003031 0.20642 -0.00000 2.99063 0.106815 0.000000 -0.006845 18.47447 -0.00000 6.51758 -0.106815 0.000000 0.006845 10.59492 -0.00000 7.27782 -0.173255 0.000000 -0.004192 8.08597 -0.00000 2.23039 0.173255 0.000000 0.004192 9.02372 -0.00000 7.61184 0.073460 0.000000 0.002062 9.65717 -0.00000 1.89636 -0.073460 0.000000 -0.002062 4.29495 2.55239 6.85743 -0.054994 -0.038802 -0.042146 14.38594 2.55239 2.65078 0.054994 -0.038802 0.042146 24.10754 5.77213 2.68813 0.054994 0.038802 0.042146 14.01655 5.77213 6.89478 -0.054994 0.038802 -0.042146 3.08960 2.10566 5.93015 -0.089364 -0.144461 -0.027996 15.59129 2.10566 3.57805 0.089364 -0.144461 0.027996 25.31289 6.21885 3.61541 0.089364 0.144461 0.027996 12.81120 6.21885 5.96750 -0.089364 0.144461 -0.027996 20.78556 6.06314 1.47455 0.074367 0.027428 0.030897 17.33853 6.06314 8.10836 -0.074367 0.027428 -0.030897 7.61693 2.26138 8.07101 -0.074367 -0.027428 -0.030897 11.06396 2.26138 1.43720 0.074367 -0.027428 0.030897 19.46785 6.52513 2.22404 0.086367 0.111011 0.100610 18.65624 6.52513 7.35887 -0.086367 0.111011 -0.100610 8.93464 1.79938 7.32152 -0.086367 -0.111011 -0.100610 9.74625 1.79938 2.18669 0.086367 -0.111011 0.100610 20.17747 1.82786 6.22829 -0.076253 0.050805 0.019014 17.94662 1.82786 3.35462 0.076253 0.050805 -0.019014 8.22502 6.49665 3.31727 0.076253 -0.050805 -0.019014 10.45587 6.49665 6.19094 -0.076253 -0.050805 0.019014 18.74652 1.80984 6.86534 0.155951 -0.034173 0.016927 19.37758 1.80984 2.71757 -0.155951 -0.034173 -0.016927 9.65598 6.51467 2.68022 -0.155951 0.034173 -0.016927 9.02492 6.51467 6.82799 0.155951 0.034173 0.016927 3.65187 2.13383 3.13530 0.009679 0.019086 0.026092 15.02902 2.13383 6.37291 -0.009679 0.019086 -0.026092 24.75062 6.19068 6.41026 -0.009679 -0.019086 -0.026092 13.37347 6.19068 3.17265 0.009679 -0.019086 0.026092 22.16820 3.33408 2.82806 -0.073049 -0.030764 -0.044321 15.95589 3.33408 6.75485 0.073049 -0.030764 0.044321 6.23429 4.99043 6.71749 0.073049 0.030764 0.044321 12.44660 4.99043 2.79071 -0.073049 0.030764 -0.044321 12.87769 -0.00000 7.62744 0.094507 0.000000 -0.023820 5.80320 -0.00000 1.88077 -0.094507 0.000000 0.023820 11.98977 -0.00000 8.96060 0.028063 0.000000 0.075040 6.69112 -0.00000 0.54761 -0.028063 0.000000 -0.075040 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0163638224 eV energy without entropy= -688.0163638224 energy(sigma->0) = -688.01636382 d Force = 0.3670253E-01[ 0.280E-01, 0.454E-01] d Energy = 0.3580566E-01 0.897E-03 d Force = 0.4998938E+01[ 0.502E+01, 0.498E+01] d Ewald = 0.9202667E+01-0.420E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035806 1 .order -0.035814 -0.044859 -0.026770 (g-gl).g = 0.214E+00 g.g = 0.219E+00 gl.gl = 0.173E+00 g(Force) = 0.212E+00 g(Stress)= 0.707E-02 ortho = 0.771E-04 gamma = 1.23355 trial = 0.20481 opt step = 0.50792 (harmonic = 0.50792) maximal distance =0.02710869 next E = -688.036180 (d E = -0.05562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2981046E-02 (-0.8780899E+00) number of electron 560.0000022 magnetization augmentation part 35.1595417 magnetization free energy = -0.675966478315E+03 energy without entropy= -0.675966478315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7730621E-02 (-0.2088008E-01) number of electron 560.0000022 magnetization augmentation part 35.1962819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.675974208935E+03 energy without entropy= -0.675974208935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2678810E-02 (-0.8642269E-03) number of electron 560.0000022 magnetization augmentation part 35.2011381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 1.1261 1.3348 free energy = -0.675971530125E+03 energy without entropy= -0.675971530125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8680573E-03 (-0.4201737E-03) number of electron 560.0000022 magnetization augmentation part 35.1985007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.0064 0.9754 0.9754 free energy = -0.675970662068E+03 energy without entropy= -0.675970662068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.9465724E-04 (-0.6615314E-04) number of electron 560.0000022 magnetization augmentation part 35.1959044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.3365 1.0638 1.0638 0.9061 free energy = -0.675970567410E+03 energy without entropy= -0.675970567410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1370485E-04 (-0.2003300E-04) number of electron 560.0000022 magnetization augmentation part 35.1957810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.5596 1.6057 1.0152 0.9287 0.9287 free energy = -0.675970581115E+03 energy without entropy= -0.675970581115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.3670728E-05 (-0.2344491E-05) number of electron 560.0000022 magnetization augmentation part 35.1957810 magnetization free energy = -0.675970577445E+03 energy without entropy= -0.675970577445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3696 2 -35.3696 3 -35.0301 4 -35.0301 5 -35.0453 6 -35.0453 7 -35.0453 8 -35.0453 9 -39.3255 10 -39.4026 11 -39.0146 12 -39.0146 13 -38.7850 14 -38.7850 15 -38.7850 16 -38.7850 17 -94.9866 18 -94.9866 19 -94.9866 20 -94.9866 21 -94.7872 22 -94.7872 23 -94.7872 24 -94.7872 25 -93.8337 26 -93.8337 27 -93.5062 28 -93.5062 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.3205 34 -74.3205 35 -74.3205 36 -74.3205 37 -74.4005 38 -74.4004 39 -74.4005 40 -74.4004 41 -74.5220 42 -74.5220 43 -74.5220 44 -74.5220 45 -74.5845 46 -74.5845 47 -74.5845 48 -74.5845 49 -74.4166 50 -74.4166 51 -74.4166 52 -74.4166 53 -74.4661 54 -74.4661 55 -74.4661 56 -74.4661 57 -74.5595 58 -74.5595 59 -74.5595 60 -74.5595 61 -74.1293 62 -74.1293 63 -74.1293 64 -74.1293 65 -76.0149 66 -76.0149 67 -75.5793 68 -75.5793 69 -75.2258 70 -75.2258 71 -75.2258 72 -75.2258 73 -74.8063 74 -74.8063 75 -74.8063 76 -74.8063 77 -75.0379 78 -75.0379 79 -75.0379 80 -75.0379 81 -75.1626 82 -75.1626 83 -75.1626 84 -75.1626 85 -75.3341 86 -75.3341 87 -39.1876 88 -39.1876 89 -39.9336 90 -39.9336 91 -38.2997 92 -38.2997 93 -39.7536 94 -39.7536 95 -38.3633 96 -38.3634 97 -38.3633 98 -38.3634 99 -38.8946 100 -38.8946 101 -38.8946 102 -38.8946 103 -38.1689 104 -38.1690 105 -38.1689 106 -38.1690 107 -38.7243 108 -38.7243 109 -38.7243 110 -38.7243 111 -38.6971 112 -38.6971 113 -38.6971 114 -38.6971 115 -38.8630 116 -38.8630 117 -38.8630 118 -38.8630 119 -38.7385 120 -38.7385 121 -38.7385 122 -38.7385 123 -38.4193 124 -38.4192 125 -38.4193 126 -38.4192 127 -38.8003 128 -38.8003 129 -38.9741 130 -38.9741 E-fermi : -0.3038 XC(G=0): -8.5402 alpha+bet : -7.7215 Fermi energy: -0.3037967265 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0911 2.00000 2 -28.0911 2.00000 3 -27.7786 2.00000 4 -27.7779 2.00000 5 -27.7720 2.00000 6 -27.7713 2.00000 7 -27.7680 2.00000 8 -27.7679 2.00000 9 -23.4142 2.00000 10 -23.4049 2.00000 11 -23.3438 2.00000 12 -23.3415 2.00000 13 -23.1760 2.00000 14 -23.1697 2.00000 15 -23.1138 2.00000 16 -23.1087 2.00000 17 -20.7086 2.00000 18 -20.6985 2.00000 19 -20.4417 2.00000 20 -20.4284 2.00000 21 -19.9696 2.00000 22 -19.9664 2.00000 23 -19.8609 2.00000 24 -19.8569 2.00000 25 -19.8553 2.00000 26 -19.8521 2.00000 27 -19.8410 2.00000 28 -19.8336 2.00000 29 -19.8171 2.00000 30 -19.8156 2.00000 31 -19.7719 2.00000 32 -19.7548 2.00000 33 -19.7362 2.00000 34 -19.7318 2.00000 35 -19.6126 2.00000 36 -19.5958 2.00000 37 -19.5149 2.00000 38 -19.4946 2.00000 39 -19.2425 2.00000 40 -19.1975 2.00000 41 -19.1794 2.00000 42 -19.1780 2.00000 43 -19.1581 2.00000 44 -19.1566 2.00000 45 -19.1441 2.00000 46 -19.1343 2.00000 47 -19.1215 2.00000 48 -19.1170 2.00000 49 -19.0851 2.00000 50 -19.0552 2.00000 51 -19.0538 2.00000 52 -19.0033 2.00000 53 -18.9761 2.00000 54 -18.9645 2.00000 55 -18.9400 2.00000 56 -18.9197 2.00000 57 -18.9129 2.00000 58 -18.9102 2.00000 59 -18.9048 2.00000 60 -18.8793 2.00000 61 -18.8472 2.00000 62 -18.8229 2.00000 63 -13.4450 2.00000 64 -13.4443 2.00000 65 -13.0518 2.00000 66 -13.0477 2.00000 67 -13.0336 2.00000 68 -13.0313 2.00000 69 -12.9191 2.00000 70 -12.9189 2.00000 71 -11.6134 2.00000 72 -11.6133 2.00000 73 -11.5928 2.00000 74 -11.5902 2.00000 75 -11.5627 2.00000 76 -11.5625 2.00000 77 -11.3698 2.00000 78 -11.3678 2.00000 79 -11.3241 2.00000 80 -11.3209 2.00000 81 -11.3080 2.00000 82 -11.3002 2.00000 83 -11.2975 2.00000 84 -11.2934 2.00000 85 -11.2923 2.00000 86 -11.2893 2.00000 87 -11.2796 2.00000 88 -11.2732 2.00000 89 -11.2720 2.00000 90 -11.2624 2.00000 91 -11.2543 2.00000 92 -11.2513 2.00000 93 -11.2444 2.00000 94 -11.2428 2.00000 95 -9.5585 2.00000 96 -9.3843 2.00000 97 -9.3152 2.00000 98 -9.1892 2.00000 99 -9.1481 2.00000 100 -8.9204 2.00000 101 -8.9085 2.00000 102 -8.7876 2.00000 103 -8.5749 2.00000 104 -8.5515 2.00000 105 -8.4637 2.00000 106 -8.4382 2.00000 107 -7.9614 2.00000 108 -7.9512 2.00000 109 -7.9244 2.00000 110 -7.8419 2.00000 111 -7.7857 2.00000 112 -7.7786 2.00000 113 -7.7418 2.00000 114 -7.7009 2.00000 115 -7.6681 2.00000 116 -7.6437 2.00000 117 -7.6393 2.00000 118 -7.6299 2.00000 119 -7.6295 2.00000 120 -7.5685 2.00000 121 -7.5149 2.00000 122 -7.4887 2.00000 123 -7.4629 2.00000 124 -7.4225 2.00000 125 -7.1332 2.00000 126 -7.0435 2.00000 127 -6.9901 2.00000 128 -6.9777 2.00000 129 -6.8308 2.00000 130 -6.7772 2.00000 131 -6.7186 2.00000 132 -6.6933 2.00000 133 -6.6355 2.00000 134 -6.6305 2.00000 135 -6.6218 2.00000 136 -6.5267 2.00000 137 -6.4675 2.00000 138 -6.4369 2.00000 139 -6.3630 2.00000 140 -6.3283 2.00000 141 -6.3154 2.00000 142 -6.2596 2.00000 143 -6.2181 2.00000 144 -6.2116 2.00000 145 -6.0524 2.00000 146 -6.0337 2.00000 147 -5.8679 2.00000 148 -5.8072 2.00000 149 -5.6581 2.00000 150 -5.6539 2.00000 151 -5.4513 2.00000 152 -5.4349 2.00000 153 -5.4016 2.00000 154 -5.3661 2.00000 155 -5.0834 2.00000 156 -5.0115 2.00000 157 -4.9584 2.00000 158 -4.8136 2.00000 159 -4.7387 2.00000 160 -4.6414 2.00000 161 -4.6315 2.00000 162 -4.5485 2.00000 163 -4.5286 2.00000 164 -4.4486 2.00000 165 -4.3165 2.00000 166 -4.3043 2.00000 167 -4.2244 2.00000 168 -4.1187 2.00000 169 -4.0229 2.00000 170 -3.9042 2.00000 171 -3.7125 2.00000 172 -3.6895 2.00000 173 -3.5999 2.00000 174 -3.5978 2.00000 175 -3.5605 2.00000 176 -3.5407 2.00000 177 -3.5160 2.00000 178 -3.4463 2.00000 179 -3.4275 2.00000 180 -3.3969 2.00000 181 -3.3882 2.00000 182 -3.3285 2.00000 183 -3.2900 2.00000 184 -3.2896 2.00000 185 -3.2715 2.00000 186 -3.2549 2.00000 187 -3.2232 2.00000 188 -3.1698 2.00000 189 -3.1489 2.00000 190 -3.1260 2.00000 191 -3.0534 2.00000 192 -3.0501 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0.025159 0.045575 0.001784 12.43654 4.99598 2.78077 -0.025159 0.045575 -0.001784 12.87029 -0.00000 7.61509 0.156798 -0.000000 -0.033842 5.79666 -0.00000 1.87617 -0.156798 -0.000000 0.033842 11.98622 -0.00000 8.94984 0.028691 -0.000000 0.069976 6.68073 -0.00000 0.54143 -0.028691 -0.000000 -0.069976 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0361425679 eV energy without entropy= -688.0361425679 energy(sigma->0) = -688.03614257 d Force = 0.2230426E-01[ 0.324E-02, 0.414E-01] d Energy = 0.1977875E-01 0.253E-02 d Force = 0.7456891E+01[ 0.749E+01, 0.742E+01] d Ewald = 0.1367779E+02-0.622E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2499779E-01 (-0.2901042E+00) number of electron 560.0000025 magnetization augmentation part 35.2017656 magnetization free energy = -0.675995578909E+03 energy without entropy= -0.675995578909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4521623E-02 (-0.6533103E-02) number of electron 560.0000025 magnetization augmentation part 35.1911912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.0245 free energy = -0.676000100532E+03 energy without entropy= -0.676000100532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8381185E-03 (-0.1817616E-03) number of electron 560.0000025 magnetization augmentation part 35.1924511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 1.0266 1.9054 free energy = -0.675999262414E+03 energy without entropy= -0.675999262414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1952930E-03 (-0.1362277E-03) number of electron 560.0000025 magnetization augmentation part 35.1946673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 2.2147 1.0099 1.0099 free energy = -0.675999067121E+03 energy without entropy= -0.675999067121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1793702E-04 (-0.2341615E-04) number of electron 560.0000025 magnetization augmentation part 35.1945116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.4261 0.8792 1.1285 1.1285 free energy = -0.675999049184E+03 energy without entropy= -0.675999049184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4173948E-05 (-0.4901796E-05) number of electron 560.0000025 magnetization augmentation part 35.1945116 magnetization free energy = -0.675999045010E+03 energy without entropy= -0.675999045010E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3718 2 -35.3718 3 -35.0342 4 -35.0342 5 -35.0429 6 -35.0429 7 -35.0429 8 -35.0429 9 -39.3298 10 -39.4360 11 -39.0152 12 -39.0152 13 -38.8033 14 -38.8033 15 -38.8033 16 -38.8033 17 -94.9839 18 -94.9839 19 -94.9839 20 -94.9839 21 -94.7941 22 -94.7941 23 -94.7941 24 -94.7941 25 -93.8344 26 -93.8344 27 -93.5082 28 -93.5082 29 -93.3133 30 -93.3133 31 -93.3133 32 -93.3133 33 -74.3269 34 -74.3269 35 -74.3269 36 -74.3269 37 -74.4081 38 -74.4081 39 -74.4081 40 -74.4081 41 -74.5094 42 -74.5094 43 -74.5094 44 -74.5094 45 -74.5869 46 -74.5869 47 -74.5869 48 -74.5869 49 -74.4373 50 -74.4373 51 -74.4373 52 -74.4373 53 -74.4848 54 -74.4848 55 -74.4848 56 -74.4848 57 -74.5605 58 -74.5605 59 -74.5605 60 -74.5605 61 -74.1183 62 -74.1183 63 -74.1183 64 -74.1183 65 -76.0233 66 -76.0233 67 -75.5758 68 -75.5758 69 -75.2242 70 -75.2242 71 -75.2242 72 -75.2242 73 -74.7907 74 -74.7907 75 -74.7907 76 -74.7907 77 -75.0584 78 -75.0584 79 -75.0584 80 -75.0584 81 -75.1604 82 -75.1604 83 -75.1604 84 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2920770 Edisp (eV): -12.06237 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.36434 1131.36434 1131.36434 Ewald -4952.17863 -7868.63207 -7848.62411 -0.00000 0.00000 266.41294 Hartree 5990.15604 4029.76145 4286.49696 0.00003 -0.00006 234.26764 E(xc) -2507.19950 -2512.90869 -2513.18599 0.00008 0.00001 0.53107 Local -9208.30443 -4556.66720 -4851.57474 0.00115 0.00006 -512.32373 n-local -685.48977 -690.52652 -696.01214 0.00226 -0.00440 -0.32220 augment 152.86317 166.80861 166.76694 -0.00019 -0.00000 1.49908 Kinetic 10093.66652 10316.29811 10342.26227 0.06666 0.00343 9.24197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96950 -13.13965 -14.10880 -0.00000 0.00000 0.05653 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0.011091 18.73890 1.81196 6.86640 0.060042 -0.149686 0.103071 19.35964 1.81196 2.68117 -0.060042 -0.149686 -0.103071 9.64304 6.52075 2.64997 -0.060042 0.149686 -0.103071 9.02230 6.52075 6.83520 0.060042 0.149686 0.103071 3.65118 2.13730 3.13405 0.007123 -0.018185 0.018263 15.01417 2.13730 6.35112 -0.007123 -0.018185 -0.018263 24.73076 6.19542 6.38232 -0.007123 0.018185 -0.018263 13.36777 6.19542 3.16525 0.007123 0.018185 0.018263 22.15155 3.33254 2.80748 0.003525 -0.054363 0.013290 15.94699 3.33254 6.74009 -0.003525 -0.054363 -0.013290 6.23039 5.00018 6.70888 -0.003525 0.054363 -0.013290 12.43495 5.00018 2.77628 0.003525 0.054363 0.013290 12.87218 -0.00000 7.61045 0.065876 -0.000000 -0.000093 5.79317 -0.00000 1.87472 -0.065876 -0.000000 0.000093 11.98794 -0.00000 8.94770 0.021026 -0.000000 0.023118 6.67740 -0.00000 0.53747 -0.021026 -0.000000 -0.023118 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0614192854 eV energy without entropy= -688.0614192854 energy(sigma->0) = -688.06141929 d Force = 0.2445077E-01[ 0.188E-01, 0.301E-01] d Energy = 0.2527672E-01-0.826E-03 d Force =-0.3689567E+01[-0.371E+01,-0.367E+01] d Ewald =-0.6095756E+01 0.241E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025277 1 .order -0.025214 -0.030837 -0.019592 (g-gl).g = 0.117E+00 g.g = 0.116E+00 gl.gl = 0.219E+00 g(Force) = 0.108E+00 g(Stress)= 0.812E-02 ortho = 0.588E-03 gamma = 0.53535 trial = 0.26543 opt step = 0.69099 (harmonic = 0.72787) maximal distance =0.02127645 next E = -688.077382 (d E = -0.04124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1340361E-01 (-0.7450470E+00) number of electron 560.0000026 magnetization augmentation part 35.2044708 magnetization free energy = -0.676012452791E+03 energy without entropy= -0.676012452791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1157771E-01 (-0.1671620E-01) number of electron 560.0000026 magnetization augmentation part 35.1881914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.676024030505E+03 energy without entropy= -0.676024030505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2160709E-02 (-0.4711817E-03) number of electron 560.0000026 magnetization augmentation part 35.1899842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 1.0264 1.9158 free energy = -0.676021869796E+03 energy without entropy= -0.676021869796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5085331E-03 (-0.3486190E-03) number of electron 560.0000026 magnetization augmentation part 35.1933334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 2.2158 1.0082 1.0082 free energy = -0.676021361263E+03 energy without entropy= -0.676021361263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4423928E-04 (-0.6156265E-04) number of electron 560.0000026 magnetization augmentation part 35.1932122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.4212 0.8792 1.1273 1.1273 free energy = -0.676021317024E+03 energy without entropy= -0.676021317024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1149950E-04 (-0.1298944E-04) number of electron 560.0000026 magnetization augmentation part 35.1930486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.5893 1.1676 1.1676 1.0177 1.0177 free energy = -0.676021305525E+03 energy without entropy= -0.676021305525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1329374E-04 (-0.1294731E-05) number of electron 560.0000026 magnetization augmentation part 35.1931684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 2.7068 1.8686 1.1684 0.9239 1.0341 1.0341 free energy = -0.676021292231E+03 energy without entropy= -0.676021292231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3973728E-05 (-0.1303010E-05) number of electron 560.0000026 magnetization augmentation part 35.1931684 magnetization free energy = -0.676021288257E+03 energy without entropy= -0.676021288257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3743 2 -35.3743 3 -35.0429 4 -35.0429 5 -35.0369 6 -35.0369 7 -35.0369 8 -35.0369 9 -39.3330 10 -39.4966 11 -39.0139 12 -39.0139 13 -38.8341 14 -38.8341 15 -38.8341 16 -38.8341 17 -94.9790 18 -94.9790 19 -94.9790 20 -94.9790 21 -94.8073 22 -94.8073 23 -94.8073 24 -94.8073 25 -93.8356 26 -93.8356 27 -93.5146 28 -93.5146 29 -93.3153 30 -93.3153 31 -93.3153 32 -93.3153 33 -74.3414 34 -74.3414 35 -74.3414 36 -74.3414 37 -74.4222 38 -74.4222 39 -74.4222 40 -74.4222 41 -74.4890 42 -74.4890 43 -74.4890 44 -74.4890 45 -74.5867 46 -74.5867 47 -74.5867 48 -74.5867 49 -74.4738 50 -74.4738 51 -74.4738 52 -74.4738 53 -74.5172 54 -74.5172 55 -74.5172 56 -74.5172 57 -74.5601 58 -74.5601 59 -74.5601 60 -74.5601 61 -74.1016 62 -74.1016 63 -74.1016 64 -74.1016 65 -76.0428 66 -76.0428 67 -75.5640 68 -75.5640 69 -75.2198 70 -75.2198 71 -75.2198 72 -75.2198 73 -74.7636 74 -74.7636 75 -74.7636 76 -74.7636 77 -75.0974 78 -75.0974 79 -75.0974 80 -75.0974 81 -75.1566 82 -75.1566 83 -75.1566 84 -75.1566 85 -75.2904 86 -75.2904 87 -39.2496 88 -39.2496 89 -39.9513 90 -39.9513 91 -38.2461 92 -38.2461 93 -39.7937 94 -39.7937 95 -38.3257 96 -38.3257 97 -38.3257 98 -38.3257 99 -38.8352 100 -38.8352 101 -38.8352 102 -38.8352 103 -38.0465 104 -38.0465 105 -38.0465 106 -38.0465 107 -38.6799 108 -38.6799 109 -38.6799 110 -38.6799 111 -38.7908 112 -38.7907 113 -38.7908 114 -38.7907 115 -38.9233 116 -38.9233 117 -38.9233 118 -38.9233 119 -38.7376 120 -38.7377 121 -38.7376 122 -38.7377 123 -38.3993 124 -38.3993 125 -38.3993 126 -38.3993 127 -38.6983 128 -38.6983 129 -38.9063 130 -38.9063 E-fermi : -0.2996 XC(G=0): -8.5367 alpha+bet : -7.7154 Fermi energy: -0.2996285725 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0959 2.00000 2 -28.0959 2.00000 3 -27.7817 2.00000 4 -27.7812 2.00000 5 -27.7694 2.00000 6 -27.7689 2.00000 7 -27.7627 2.00000 8 -27.7627 2.00000 9 -23.4380 2.00000 10 -23.4289 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-0.051771 6.67206 -0.00000 0.53112 -0.008420 -0.000000 0.051771 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0785203849 eV energy without entropy= -688.0785203849 energy(sigma->0) = -688.07852038 d Force = 0.1566892E-01[ 0.123E-02, 0.301E-01] d Energy = 0.1710110E-01-0.143E-02 d Force =-0.6015095E+01[-0.607E+01,-0.596E+01] d Ewald =-0.9865369E+01 0.385E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3804290E-01 (-0.3212155E+00) number of electron 560.0000030 magnetization augmentation part 35.2166430 magnetization free energy = -0.676059335131E+03 energy without entropy= -0.676059335131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2077490E-02 (-0.7522167E-02) number of electron 560.0000030 magnetization augmentation part 35.1857469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 1.0877 free energy = -0.676061412621E+03 energy without entropy= -0.676061412621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1089568E-02 (-0.2689873E-03) number of electron 560.0000030 magnetization augmentation part 35.1817324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 1.0927 1.7011 free energy = -0.676060323052E+03 energy without entropy= -0.676060323052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1969330E-03 (-0.1196745E-03) number of electron 560.0000030 magnetization augmentation part 35.1881452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.0670 1.0272 1.0272 free energy = -0.676060126119E+03 energy without entropy= -0.676060126119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1240662E-04 (-0.1375879E-04) number of electron 560.0000030 magnetization augmentation part 35.1880513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.3023 0.9624 1.1311 1.1311 free energy = -0.676060113713E+03 energy without entropy= -0.676060113713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.5200774E-05 (-0.3034370E-05) number of electron 560.0000030 magnetization augmentation part 35.1880513 magnetization free energy = -0.676060108512E+03 energy without entropy= -0.676060108512E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3772 2 -35.3772 3 -35.0556 4 -35.0556 5 -35.0487 6 -35.0487 7 -35.0487 8 -35.0487 9 -39.3374 10 -39.5247 11 -39.0302 12 -39.0302 13 -38.8556 14 -38.8556 15 -38.8556 16 -38.8556 17 -94.9838 18 -94.9838 19 -94.9838 20 -94.9838 21 -94.8139 22 -94.8139 23 -94.8139 24 -94.8139 25 -93.8385 26 -93.8385 27 -93.5102 28 -93.5102 29 -93.3180 30 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-0.004609 -0.012901 0.012264 22.14943 3.33151 2.78996 0.001761 -0.058595 0.008237 15.94721 3.33151 6.73095 -0.001761 -0.058595 -0.008237 6.22948 5.01301 6.70630 -0.001761 0.058595 -0.008237 12.43170 5.01301 2.76531 0.001761 0.058595 0.008237 12.87601 -0.00000 7.60099 -0.084731 -0.000000 0.060703 5.78517 -0.00000 1.87063 0.084731 -0.000000 -0.060703 11.99222 -0.00000 8.94400 0.009901 -0.000000 -0.078844 6.66896 -0.00000 0.52761 -0.009901 -0.000000 0.078844 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1054584155 eV energy without entropy= -688.1054584155 energy(sigma->0) = -688.10545842 d Force = 0.2397125E-01[ 0.187E-01, 0.293E-01] d Energy = 0.2693803E-01-0.297E-02 d Force =-0.2413946E+01[-0.244E+01,-0.239E+01] d Ewald =-0.9837241E+01 0.742E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026938 1 .order -0.026820 -0.032644 -0.020996 (g-gl).g = 0.125E+00 g.g = 0.131E+00 gl.gl = 0.116E+00 g(Force) = 0.121E+00 g(Stress)= 0.103E-01 ortho = 0.661E-02 gamma = 1.07892 trial = 0.23606 opt step = 0.60431 (harmonic = 0.66156) maximal distance =0.02186542 next E = -688.122282 (d E = -0.04376) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3543311E-01 (-0.7810318E+00) number of electron 560.0000038 magnetization augmentation part 35.2248808 magnetization free energy = -0.676095546823E+03 energy without entropy= -0.676095546823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5061935E-02 (-0.1819705E-01) number of electron 560.0000038 magnetization augmentation part 35.1769342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 1.0885 free energy = -0.676100608758E+03 energy without entropy= -0.676100608758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2649245E-02 (-0.6635240E-03) number of electron 560.0000038 magnetization augmentation part 35.1702446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 1.0960 1.6980 free energy = -0.676097959513E+03 energy without entropy= -0.676097959513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4680252E-03 (-0.2872445E-03) number of electron 560.0000038 magnetization augmentation part 35.1801227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.0748 1.0296 1.0296 free energy = -0.676097491488E+03 energy without entropy= -0.676097491488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.1928775E-04 (-0.3353855E-04) number of electron 560.0000038 magnetization augmentation part 35.1801472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.3111 0.9563 1.1279 1.1279 free energy = -0.676097472200E+03 energy without entropy= -0.676097472200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6809918E-05 (-0.7242046E-05) number of electron 560.0000038 magnetization augmentation part 35.1801472 magnetization free energy = -0.676097465390E+03 energy without entropy= -0.676097465390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3822 2 -35.3822 3 -35.0759 4 -35.0759 5 -35.0686 6 -35.0686 7 -35.0686 8 -35.0686 9 -39.3450 10 -39.5672 11 -39.0558 12 -39.0558 13 -38.8889 14 -38.8889 15 -38.8889 16 -38.8889 17 -94.9922 18 -94.9922 19 -94.9922 20 -94.9922 21 -94.8245 22 -94.8245 23 -94.8245 24 -94.8245 25 -93.8427 26 -93.8427 27 -93.5029 28 -93.5029 29 -93.3230 30 -93.3230 31 -93.3230 32 -93.3230 33 -74.3594 34 -74.3594 35 -74.3594 36 -74.3594 37 -74.4363 38 -74.4363 39 -74.4363 40 -74.4363 41 -74.5233 42 -74.5233 43 -74.5233 44 -74.5233 45 -74.5955 46 -74.5955 47 -74.5955 48 -74.5955 49 -74.5048 50 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5.02253 6.70631 0.074893 0.044518 0.039033 12.43059 5.02253 2.75942 -0.074893 0.044518 -0.039033 12.87728 -0.00000 7.59783 -0.095417 -0.000000 0.071672 5.78142 -0.00000 1.86789 0.095417 -0.000000 -0.071672 11.99458 -0.00000 8.94359 0.012149 -0.000000 -0.121175 6.66413 -0.00000 0.52213 -0.012149 -0.000000 0.121175 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1242795846 eV energy without entropy= -688.1242795846 energy(sigma->0) = -688.12427958 d Force = 0.1606354E-01[ 0.300E-02, 0.291E-01] d Energy = 0.1882117E-01-0.276E-02 d Force =-0.3855034E+01[-0.391E+01,-0.380E+01] d Ewald =-0.1542107E+02 0.116E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3699989E-01 (-0.3655834E+00) number of electron 560.0000041 magnetization augmentation part 35.2092657 magnetization free energy = -0.676134472094E+03 energy without entropy= -0.676134472094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9310736E-03 (-0.8687557E-02) number of electron 560.0000041 magnetization augmentation part 35.1720044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 free energy = -0.676135403168E+03 energy without entropy= -0.676135403168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1314449E-02 (-0.4152591E-03) number of electron 560.0000041 magnetization augmentation part 35.1615097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 1.1186 1.7863 free energy = -0.676134088719E+03 energy without entropy= -0.676134088719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2331495E-03 (-0.1316012E-03) number of electron 560.0000041 magnetization augmentation part 35.1711389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.1809 1.0756 1.0756 free energy = -0.676133855570E+03 energy without entropy= -0.676133855570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2382572E-04 (-0.1576277E-04) number of electron 560.0000041 magnetization augmentation part 35.1707591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 2.1192 1.2861 1.2861 0.9057 free energy = -0.676133831744E+03 energy without entropy= -0.676133831744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1115208E-04 (-0.4342353E-05) number of electron 560.0000041 magnetization augmentation part 35.1712299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 1.9529 1.4578 1.4578 0.9545 0.9545 free energy = -0.676133820592E+03 energy without entropy= -0.676133820592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5992857E-05 (-0.7246433E-06) number of electron 560.0000041 magnetization augmentation part 35.1712299 magnetization free energy = -0.676133814599E+03 energy without entropy= -0.676133814599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3864 2 -35.3864 3 -35.0772 4 -35.0772 5 -35.0728 6 -35.0728 7 -35.0728 8 -35.0728 9 -39.3651 10 -39.5783 11 -39.0724 12 -39.0724 13 -38.9239 14 -38.9239 15 -38.9239 16 -38.9239 17 -95.0103 18 -95.0103 19 -95.0103 20 -95.0103 21 -94.8408 22 -94.8408 23 -94.8408 24 -94.8408 25 -93.8332 26 -93.8332 27 -93.5055 28 -93.5055 29 -93.3149 30 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-0.007386 0.004801 0.004281 22.15346 3.33021 2.77335 0.001072 -0.059371 0.001358 15.95152 3.33021 6.72533 -0.001072 -0.059371 -0.001358 6.22989 5.02867 6.70782 -0.001072 0.059371 -0.001358 12.43183 5.02867 2.75584 0.001072 0.059371 0.001358 12.87956 -0.00000 7.59814 -0.020494 -0.000000 0.052073 5.78217 -0.00000 1.86552 0.020494 -0.000000 -0.052073 11.99882 -0.00000 8.94274 0.023016 -0.000000 -0.043230 6.66290 -0.00000 0.52093 -0.023016 -0.000000 0.043230 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1451730664 eV energy without entropy= -688.1451730664 energy(sigma->0) = -688.14517307 d Force = 0.1987391E-01[ 0.125E-01, 0.272E-01] d Energy = 0.2089348E-01-0.102E-02 d Force = 0.2778816E+01[ 0.275E+01, 0.281E+01] d Ewald =-0.6342417E+01 0.912E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020893 1 .order -0.020791 -0.028603 -0.012979 (g-gl).g = 0.855E-01 g.g = 0.849E-01 gl.gl = 0.131E+00 g(Force) = 0.826E-01 g(Stress)= 0.236E-02 ortho = 0.114E-01 gamma = 0.65183 trial = 0.30971 opt step = 0.55016 (harmonic = 0.56698) maximal distance =0.01336315 next E = -688.150259 (d E = -0.02598) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1773243E-01 (-0.2199025E+00) number of electron 560.0000042 magnetization augmentation part 35.1938808 magnetization free energy = -0.676151553025E+03 energy without entropy= -0.676151553025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5205416E-03 (-0.5233432E-02) number of electron 560.0000042 magnetization augmentation part 35.1649981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 free energy = -0.676152073566E+03 energy without entropy= -0.676152073566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8041515E-03 (-0.2496333E-03) number of electron 560.0000042 magnetization augmentation part 35.1569538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 1.1176 1.7861 free energy = -0.676151269415E+03 energy without entropy= -0.676151269415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1469453E-03 (-0.8035076E-04) number of electron 560.0000042 magnetization augmentation part 35.1644280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 2.1716 1.0772 1.0772 free energy = -0.676151122469E+03 energy without entropy= -0.676151122469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1804379E-04 (-0.9733043E-05) number of electron 560.0000042 magnetization augmentation part 35.1641469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.1279 1.2852 1.2852 0.9041 free energy = -0.676151104426E+03 energy without entropy= -0.676151104426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.8629380E-05 (-0.2617130E-05) number of electron 560.0000042 magnetization augmentation part 35.1641469 magnetization free energy = -0.676151095796E+03 energy without entropy= -0.676151095796E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3890 2 -35.3890 3 -35.0763 4 -35.0763 5 -35.0742 6 -35.0742 7 -35.0742 8 -35.0742 9 -39.3822 10 -39.5860 11 -39.0854 12 -39.0854 13 -38.9515 14 -38.9515 15 -38.9515 16 -38.9515 17 -95.0245 18 -95.0245 19 -95.0245 20 -95.0245 21 -94.8524 22 -94.8524 23 -94.8524 24 -94.8524 25 -93.8256 26 -93.8256 27 -93.5072 28 -93.5072 29 -93.3082 30 -93.3082 31 -93.3082 32 -93.3082 33 -74.4083 34 -74.4083 35 -74.4083 36 -74.4083 37 -74.4832 38 -74.4832 39 -74.4832 40 -74.4832 41 -74.5514 42 -74.5514 43 -74.5514 44 -74.5514 45 -74.6299 46 -74.6299 47 -74.6299 48 -74.6299 49 -74.5131 50 -74.5131 51 -74.5131 52 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0.039501 0.000000 0.035909 5.78274 -0.00000 1.86369 -0.039501 0.000000 -0.035909 12.00212 -0.00000 8.94207 0.031489 0.000000 0.019021 6.66195 -0.00000 0.51999 -0.031489 0.000000 -0.019021 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1504941237 eV energy without entropy= -688.1504941237 energy(sigma->0) = -688.15049412 d Force = 0.5265483E-02[ 0.814E-03, 0.972E-02] d Energy = 0.5321057E-02-0.556E-04 d Force = 0.2114028E+01[ 0.210E+01, 0.213E+01] d Ewald =-0.4961304E+01 0.708E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2404708E-01 (-0.2211974E+00) number of electron 560.0000042 magnetization augmentation part 35.1891013 magnetization free energy = -0.676175151510E+03 energy without entropy= -0.676175151510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1043543E-02 (-0.5316820E-02) number of electron 560.0000042 magnetization augmentation part 35.1609119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 free energy = -0.676176195052E+03 energy without entropy= -0.676176195052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.7605635E-03 (-0.2136622E-03) number of electron 560.0000042 magnetization augmentation part 35.1539949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 1.1075 1.7686 free energy = -0.676175434489E+03 energy without entropy= -0.676175434489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1192461E-03 (-0.6983416E-04) number of electron 560.0000042 magnetization augmentation part 35.1604161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.2387 1.0803 1.0803 free energy = -0.676175315243E+03 energy without entropy= -0.676175315243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5724301E-05 (-0.8408695E-05) number of electron 560.0000042 magnetization augmentation part 35.1604161 magnetization free energy = -0.676175309519E+03 energy without entropy= -0.676175309519E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3961 2 -35.3961 3 -35.0882 4 -35.0882 5 -35.0800 6 -35.0800 7 -35.0800 8 -35.0800 9 -39.3950 10 -39.6099 11 -39.1017 12 -39.1017 13 -38.9604 14 -38.9604 15 -38.9604 16 -38.9604 17 -95.0304 18 -95.0304 19 -95.0304 20 -95.0304 21 -94.8601 22 -94.8601 23 -94.8601 24 -94.8601 25 -93.8252 26 -93.8252 27 -93.5043 28 -93.5043 29 -93.3141 30 -93.3141 31 -93.3141 32 -93.3141 33 -74.4047 34 -74.4047 35 -74.4047 36 -74.4047 37 -74.4950 38 -74.4950 39 -74.4950 40 -74.4950 41 -74.5417 42 -74.5417 43 -74.5417 44 -74.5417 45 -74.6371 46 -74.6371 47 -74.6371 48 -74.6371 49 -74.5320 50 -74.5320 51 -74.5320 52 -74.5320 53 -74.5446 54 -74.5445 55 -74.5446 56 -74.5445 57 -74.5815 58 -74.5815 59 -74.5815 60 -74.5815 61 -74.1607 62 -74.1607 63 -74.1607 64 -74.1607 65 -76.0405 66 -76.0405 67 -75.6519 68 -75.6519 69 -75.2784 70 -75.2784 71 -75.2784 72 -75.2784 73 -74.8189 74 -74.8189 75 -74.8189 76 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0.002 0.003 -0.001 0.000 0.001 0.000 -0.013 0.007 0.000 0.012 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2902821 Edisp (eV): -11.98880 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1124.54045 1124.54045 1124.54045 Ewald -4979.17414 -7810.33814 -7825.35746 0.00000 -0.00000 305.42529 Hartree 5985.19140 4079.94026 4268.82905 0.00006 -0.00005 256.32809 E(xc) -2506.51478 -2512.13122 -2512.14926 0.00009 0.00001 0.57938 Local -9178.58248 -4661.49884 -4837.63139 0.00108 0.00005 -570.77492 n-local -685.91808 -690.70883 -696.15667 0.00152 -0.00321 -0.38282 augment 153.26141 166.70099 165.70690 -0.00009 0.00010 1.32536 Kinetic 10101.37135 10313.58107 10326.52010 0.06573 0.00284 6.56588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96570 -13.15495 -14.08638 -0.00000 0.00000 0.13527 ------------------------------------------------------------------------------------- Total 1.20943 -3.06921 0.21535 0.00000 0.00000 -0.79847 in kB 1.26195 -3.20249 0.22470 0.00000 0.00000 -0.83314 external pressure = -0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1535.50 direct lattice vectors reciprocal lattice vectors 19.454086937 0.000000000 0.024658674 0.051397647 -0.059775703 0.004287195 9.727043469 8.364602586 0.012329337 0.000000000 0.119551406 0.000000000 -0.787005981 0.000000000 9.435132135 -0.000134328 0.000000000 0.105975652 length of vectors 19.454102565 12.828955650 9.467898226 0.078950825 0.119551406 0.105975738 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.19931 -0.00000 4.00746 0.021968 0.000000 -0.011418 5.46777 -0.00000 5.45233 -0.021968 0.000000 0.011418 3.03122 -0.00000 8.83995 0.015410 0.000000 -0.004160 15.63586 -0.00000 0.61984 -0.015410 0.000000 0.004160 22.54438 5.12307 8.01890 0.014663 0.015754 0.005930 15.57679 5.12307 1.46555 -0.014663 0.015754 -0.005930 5.84975 3.24154 1.45322 -0.014663 -0.015754 -0.005930 12.81733 3.24154 8.00657 0.014663 -0.015754 0.005930 9.33354 -0.00000 4.72990 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.47002 4.18230 4.72373 -0.000000 0.000000 -0.000000 14.19706 4.18230 4.73606 -0.000000 0.000000 -0.000000 19.23940 4.16623 2.36010 0.021609 0.096748 -0.017230 18.88176 4.16623 7.12435 -0.021609 0.096748 0.017230 9.15472 4.19837 7.11202 -0.021609 -0.096748 0.017230 9.51236 4.19837 2.34777 0.021609 -0.096748 -0.017230 20.94443 5.58519 4.89964 0.016130 -0.002828 0.059203 17.17674 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0.016693 20.52286 4.55498 3.93738 0.007872 0.043289 0.058617 17.59831 4.55498 5.54707 -0.007872 0.043289 -0.058617 7.87127 3.80962 5.53474 -0.007872 -0.043289 -0.058617 10.79581 3.80962 3.92505 0.007872 -0.043289 0.058617 20.38842 5.30465 6.25069 0.000477 -0.021201 -0.083625 17.73275 5.30465 3.23376 -0.000477 -0.021201 0.083625 8.00571 3.05995 3.22143 -0.000477 0.021201 0.083625 10.66137 3.05995 6.23836 0.000477 0.021201 -0.083625 20.52471 6.94814 4.45204 -0.043247 -0.030331 -0.000888 17.59646 6.94814 5.03241 0.043247 -0.030331 0.000888 7.86941 1.41646 5.02008 0.043247 0.030331 0.000888 10.79767 1.41646 4.43971 -0.043247 0.030331 -0.000888 20.08971 1.42365 9.15540 -0.022100 0.047004 0.020202 18.03146 1.42365 0.32905 0.022100 0.047004 -0.020202 8.30442 6.94095 0.31672 0.022100 -0.047004 -0.020202 10.36266 6.94095 9.14307 -0.022100 -0.047004 0.020202 20.85292 3.04282 1.55911 -0.033699 0.038851 -0.038545 17.26825 3.04282 7.92534 0.033699 0.038851 0.038545 7.54121 5.32178 7.91301 0.033699 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-0.004956 -0.036544 17.96427 1.85897 3.29945 0.000690 -0.004956 0.036544 8.23723 6.50563 3.28712 0.000690 0.004956 0.036544 10.42985 6.50563 6.17267 -0.000690 0.004956 -0.036544 18.76882 1.79846 6.89165 0.049115 -0.097575 0.049443 19.35235 1.79846 2.59280 -0.049115 -0.097575 -0.049443 9.62531 6.56614 2.58047 -0.049115 0.097575 -0.049443 9.04178 6.56614 6.87932 0.049115 0.097575 0.049443 3.65523 2.14754 3.14219 0.003117 -0.024815 0.004421 15.01185 2.14754 6.31761 -0.003117 -0.024815 -0.004421 24.73889 6.21707 6.32993 -0.003117 0.024815 -0.004421 13.38228 6.21707 3.15452 0.003117 0.024815 0.004421 22.16271 3.32679 2.76219 0.030436 -0.051878 0.013667 15.95846 3.32679 6.72226 -0.030436 -0.051878 -0.013667 6.23142 5.03781 6.70993 -0.030436 0.051878 -0.013667 12.43567 5.03781 2.74986 0.030436 0.051878 0.013667 12.88410 -0.00000 7.59892 0.037609 0.000000 0.026968 5.78298 -0.00000 1.86088 -0.037609 0.000000 -0.026968 12.00601 -0.00000 8.94175 0.020572 0.000000 0.008816 6.66107 -0.00000 0.51804 -0.020572 0.000000 -0.008816 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1641062457 eV energy without entropy= -688.1641062457 energy(sigma->0) = -688.16410625 d Force = 0.1286768E-01[ 0.899E-02, 0.167E-01] d Energy = 0.1361212E-01-0.744E-03 d Force =-0.1735704E+01[-0.175E+01,-0.172E+01] d Ewald =-0.8135805E+01 0.640E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013612 1 .order -0.013523 -0.017635 -0.009411 (g-gl).g = 0.558E-01 g.g = 0.478E-01 gl.gl = 0.849E-01 g(Force) = 0.446E-01 g(Stress)= 0.324E-02 ortho = 0.225E-02 gamma = 0.65635 trial = 0.35780 opt step = 0.71990 (harmonic = 0.76724) maximal distance =0.01303304 next E = -688.168961 (d E = -0.01847) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1599548E-01 (-0.2263077E+00) number of electron 560.0000040 magnetization augmentation part 35.1847463 magnetization free energy = -0.676191310719E+03 energy without entropy= -0.676191310719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1110279E-02 (-0.5436870E-02) number of electron 560.0000040 magnetization augmentation part 35.1563677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 1.1761 free energy = -0.676192420998E+03 energy without entropy= -0.676192420998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7727411E-03 (-0.2166040E-03) number of electron 560.0000040 magnetization augmentation part 35.1495025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 1.1027 1.7762 free energy = -0.676191648257E+03 energy without entropy= -0.676191648257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1206822E-03 (-0.7085097E-04) number of electron 560.0000040 magnetization augmentation part 35.1559622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2443 1.0810 1.0810 free energy = -0.676191527575E+03 energy without entropy= -0.676191527575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5856993E-05 (-0.8603492E-05) number of electron 560.0000040 magnetization augmentation part 35.1559622 magnetization free energy = -0.676191521718E+03 energy without entropy= -0.676191521718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4044 2 -35.4044 3 -35.1028 4 -35.1028 5 -35.0871 6 -35.0871 7 -35.0871 8 -35.0871 9 -39.4064 10 -39.6344 11 -39.1182 12 -39.1182 13 -38.9678 14 -38.9678 15 -38.9678 16 -38.9678 17 -95.0364 18 -95.0364 19 -95.0364 20 -95.0364 21 -94.8683 22 -94.8683 23 -94.8683 24 -94.8683 25 -93.8261 26 -93.8261 27 -93.5022 28 -93.5022 29 -93.3212 30 -93.3212 31 -93.3212 32 -93.3212 33 -74.4011 34 -74.4011 35 -74.4011 36 -74.4011 37 -74.5062 38 -74.5062 39 -74.5062 40 -74.5062 41 -74.5317 42 -74.5316 43 -74.5317 44 -74.5316 45 -74.6443 46 -74.6443 47 -74.6443 48 -74.6443 49 -74.5514 50 -74.5514 51 -74.5514 52 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XC(G=0): -8.5082 alpha+bet : -7.6655 Fermi energy: -0.3429574994 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1259 2.00000 2 -28.1258 2.00000 3 -27.8396 2.00000 4 -27.8393 2.00000 5 -27.8184 2.00000 6 -27.8182 2.00000 7 -27.8117 2.00000 8 -27.8117 2.00000 9 -23.4491 2.00000 10 -23.4398 2.00000 11 -23.3820 2.00000 12 -23.3794 2.00000 13 -23.2489 2.00000 14 -23.2425 2.00000 15 -23.1893 2.00000 16 -23.1841 2.00000 17 -20.7431 2.00000 18 -20.7337 2.00000 19 -20.5212 2.00000 20 -20.5059 2.00000 21 -20.0034 2.00000 22 -20.0003 2.00000 23 -19.9562 2.00000 24 -19.9315 2.00000 25 -19.9129 2.00000 26 -19.9052 2.00000 27 -19.8825 2.00000 28 -19.8789 2.00000 29 -19.8374 2.00000 30 -19.8180 2.00000 31 -19.7986 2.00000 32 -19.7968 2.00000 33 -19.7825 2.00000 34 -19.7746 2.00000 35 -19.6264 2.00000 36 -19.6178 2.00000 37 -19.5405 2.00000 38 -19.5258 2.00000 39 -19.3072 2.00000 40 -19.2722 2.00000 41 -19.2474 2.00000 42 -19.2415 2.00000 43 -19.1991 2.00000 44 -19.1732 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-0.00000 7.59946 0.035892 -0.000000 0.017800 5.78322 -0.00000 1.85803 -0.035892 -0.000000 -0.017800 12.00995 -0.00000 8.94143 0.009513 -0.000000 -0.001236 6.66019 -0.00000 0.51606 -0.009513 -0.000000 0.001236 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1695782909 eV energy without entropy= -688.1695782909 energy(sigma->0) = -688.16957829 d Force = 0.5154608E-02[ 0.121E-02, 0.910E-02] d Energy = 0.5472045E-02-0.317E-03 d Force =-0.1780694E+01[-0.179E+01,-0.177E+01] d Ewald =-0.8257298E+01 0.648E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1726412E-01 (-0.1745180E+00) number of electron 560.0000041 magnetization augmentation part 35.1681929 magnetization free energy = -0.676208791692E+03 energy without entropy= -0.676208791692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1723711E-02 (-0.3854162E-02) number of electron 560.0000041 magnetization augmentation part 35.1530002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 1.0427 free energy = -0.676210515403E+03 energy without entropy= -0.676210515403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5971022E-03 (-0.1167780E-03) number of electron 560.0000041 magnetization augmentation part 35.1519254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0522 1.9081 free energy = -0.676209918301E+03 energy without entropy= -0.676209918301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1560072E-03 (-0.7454365E-04) number of electron 560.0000041 magnetization augmentation part 35.1551593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 2.1921 0.9981 0.9981 free energy = -0.676209762294E+03 energy without entropy= -0.676209762294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6350310E-05 (-0.1111951E-04) number of electron 560.0000041 magnetization augmentation part 35.1553097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.3676 1.1353 1.1353 0.8973 free energy = -0.676209755944E+03 energy without entropy= -0.676209755944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.5101218E-05 (-0.2185353E-05) number of electron 560.0000041 magnetization augmentation part 35.1553097 magnetization free energy = -0.676209750842E+03 energy without entropy= -0.676209750842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4079 2 -35.4079 3 -35.1090 4 -35.1090 5 -35.0950 6 -35.0950 7 -35.0950 8 -35.0950 9 -39.4062 10 -39.6397 11 -39.1196 12 -39.1196 13 -38.9785 14 -38.9785 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3.24065 1.44731 -0.018564 -0.014950 0.003114 12.82064 3.24065 8.00652 0.018564 -0.014950 -0.003114 9.33746 -0.00000 4.72691 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.47029 4.18227 4.72392 0.000000 -0.000000 0.000000 14.20463 4.18227 4.72990 0.000000 -0.000000 0.000000 19.25340 4.17107 2.34995 0.012202 0.011226 0.003160 18.89021 4.17107 7.11582 -0.012202 0.011226 -0.003160 9.15586 4.19348 7.10984 -0.012202 -0.011226 -0.003160 9.51906 4.19348 2.34398 0.012202 -0.011226 0.003160 20.95843 5.58672 4.88900 -0.004747 0.009865 0.075808 17.18518 5.58672 4.57677 0.004747 0.009865 -0.075808 7.45083 2.77783 4.57080 0.004747 -0.009865 -0.075808 11.22409 2.77783 4.88302 -0.004747 -0.009865 0.075808 16.74446 2.75759 9.29963 0.035697 0.072948 -0.039902 21.39915 2.75759 0.16614 -0.035697 0.072948 0.039902 11.66481 5.60696 0.16017 -0.035697 -0.072948 0.039902 7.01011 5.60696 9.29366 0.035697 -0.072948 -0.039902 3.85472 -0.00000 2.62815 -0.006407 -0.000000 -0.023373 14.82020 -0.00000 6.82567 0.006407 -0.000000 0.023373 2.10472 -0.00000 5.82415 0.036004 -0.000000 0.006278 16.57020 -0.00000 3.62968 -0.036004 -0.000000 -0.006278 22.82347 6.55923 1.32703 -0.008399 -0.014998 0.030110 15.32014 6.55923 8.13874 0.008399 -0.014998 -0.030110 5.58580 1.80532 8.13277 0.008399 0.014998 -0.030110 13.08912 1.80532 1.32105 -0.008399 0.014998 0.030110 20.13860 3.82351 8.68791 -0.004990 -0.068905 0.035058 18.00501 3.82351 0.77787 0.004990 -0.068905 -0.035058 8.27067 4.54104 0.77189 0.004990 0.068905 -0.035058 10.40425 4.54104 8.68193 -0.004990 0.068905 0.035058 20.53699 4.55484 3.92868 -0.000116 0.039000 0.046169 17.60662 4.55484 5.53710 0.000116 0.039000 -0.046169 7.87228 3.80971 5.53112 0.000116 -0.039000 -0.046169 10.80264 3.80971 3.92270 -0.000116 -0.039000 0.046169 20.40126 5.30886 6.23990 -0.010194 -0.045458 -0.060828 17.74236 5.30886 3.22588 0.010194 -0.045458 0.060828 8.00801 3.05569 3.21990 0.010194 0.045458 0.060828 10.66691 3.05569 6.23392 -0.010194 0.045458 -0.060828 20.53765 6.94944 4.44082 -0.044731 -0.030848 -0.016247 17.60596 6.94944 5.02495 0.044731 -0.030848 0.016247 7.87161 1.41511 5.01898 0.044731 0.030848 0.016247 10.80331 1.41511 4.43485 -0.044731 0.030848 -0.016247 20.09831 1.42333 9.14989 -0.029984 0.033407 0.007878 18.04530 1.42333 0.31588 0.029984 0.033407 -0.007878 8.31096 6.94122 0.30991 0.029984 -0.033407 -0.007878 10.36396 6.94122 9.14392 -0.029984 -0.033407 0.007878 20.87040 3.04255 1.54716 -0.034307 0.048446 -0.106190 17.27321 3.04255 7.91861 0.034307 0.048446 0.106190 7.53886 5.32200 7.91264 0.034307 -0.048446 0.106190 11.13606 5.32200 1.54119 -0.034307 -0.048446 -0.106190 22.44880 5.61175 4.99406 0.038485 -0.026377 -0.010238 15.69481 5.61175 4.47171 -0.038485 -0.026377 0.010238 5.96046 2.75280 4.46574 -0.038485 0.026377 0.010238 12.71446 2.75280 4.98808 0.038485 0.026377 -0.010238 3.40220 2.72700 0.17840 0.000617 0.002413 -0.023434 15.27272 2.72700 9.27542 -0.000617 0.002413 0.023434 25.00707 5.63755 9.28139 -0.000617 -0.002413 0.023434 13.13654 5.63755 0.18438 0.000617 -0.002413 -0.023434 0.64615 -0.00000 2.15510 -0.057485 -0.000000 0.005084 18.02877 -0.00000 7.29872 0.057485 -0.000000 -0.005084 9.62897 -0.00000 6.81899 0.002924 -0.000000 -0.099428 9.04595 -0.00000 2.63483 -0.002924 -0.000000 0.099428 3.61028 2.91279 6.17122 -0.013797 -0.005226 -0.017772 15.06464 2.91279 3.28260 0.013797 -0.005226 0.017772 24.79898 5.45176 3.28858 0.013797 0.005226 0.017772 13.34463 5.45176 6.17719 -0.013797 0.005226 -0.017772 19.81315 5.96901 1.52023 0.098069 -0.022812 0.066241 18.33046 5.96901 7.94555 -0.098069 -0.022812 -0.066241 8.59612 2.39554 7.93957 -0.098069 0.022812 -0.066241 10.07881 2.39554 1.51425 0.098069 0.022812 0.066241 19.31172 2.33318 6.27199 -0.051535 0.045861 0.042959 18.83189 2.33318 3.19378 0.051535 0.045861 -0.042959 9.09755 6.03137 3.18781 0.051535 -0.045861 -0.042959 9.57737 6.03137 6.26601 -0.051535 -0.045861 0.042959 3.54393 3.12325 3.23045 0.034569 -0.033060 0.011692 15.13099 3.12325 6.22338 -0.034569 -0.033060 -0.011692 24.86533 5.24130 6.22935 -0.034569 0.033060 -0.011692 13.27828 5.24130 3.23642 0.034569 0.033060 0.011692 11.96654 -0.00000 7.95954 -0.008794 -0.000000 -0.016099 6.70838 -0.00000 1.49429 0.008794 -0.000000 0.016099 1.62648 -0.00000 2.29696 0.072947 -0.000000 -0.010823 17.04844 -0.00000 7.15686 -0.072947 -0.000000 0.010823 0.25122 -0.00000 3.04943 0.069417 -0.000000 0.000342 18.42370 -0.00000 6.40440 -0.069417 -0.000000 -0.000342 10.54880 -0.00000 7.23384 0.154698 -0.000000 0.007395 8.12612 -0.00000 2.21998 -0.154698 -0.000000 -0.007395 9.00713 -0.00000 7.56538 -0.058522 -0.000000 0.051268 9.66779 -0.00000 1.88844 0.058522 -0.000000 -0.051268 4.27566 2.56521 6.83932 0.004164 0.013770 0.025639 14.39926 2.56521 2.61451 -0.004164 0.013770 -0.025639 24.13361 5.79934 2.62048 -0.004164 -0.013770 -0.025639 14.01001 5.79934 6.84529 0.004164 -0.013770 0.025639 3.07701 2.12649 5.91379 -0.038804 0.021576 -0.018094 15.59791 2.12649 3.54004 0.038804 0.021576 0.018094 25.33225 6.23806 3.54601 0.038804 -0.021576 0.018094 12.81136 6.23806 5.91976 -0.038804 -0.021576 -0.018094 20.79750 6.08424 1.43654 -0.023091 0.009974 -0.051181 17.34611 6.08424 8.02924 0.023091 0.009974 0.051181 7.61176 2.28031 8.02326 0.023091 -0.009974 0.051181 11.06316 2.28031 1.43056 -0.023091 -0.009974 -0.051181 19.54282 6.56350 2.25085 0.015434 0.002208 0.042097 18.60079 6.56350 7.21492 -0.015434 0.002208 -0.042097 8.86645 1.80105 7.20895 -0.015434 -0.002208 -0.042097 9.80847 1.80105 2.24487 0.015434 -0.002208 0.042097 20.16475 1.86205 6.17529 0.053455 -0.038209 -0.047114 17.97886 1.86205 3.29048 -0.053455 -0.038209 0.047114 8.24452 6.50250 3.28451 -0.053455 0.038209 0.047114 10.43040 6.50250 6.16931 0.053455 0.038209 -0.047114 18.78622 1.78909 6.89637 0.039790 -0.086536 0.055446 19.35739 1.78909 2.56940 -0.039790 -0.086536 -0.055446 9.62304 6.57546 2.56342 -0.039790 0.086536 -0.055446 9.05188 6.57546 6.89040 0.039790 0.086536 0.055446 3.65693 2.14716 3.14431 0.013451 -0.000394 0.012561 15.01799 2.14716 6.30952 -0.013451 -0.000394 -0.012561 24.75234 6.21739 6.31549 -0.013451 0.000394 -0.012561 13.39127 6.21739 3.15028 0.013451 0.000394 0.012561 22.17704 3.32012 2.74896 -0.004454 -0.019477 -0.007756 15.96657 3.32012 6.71681 0.004454 -0.019477 0.007756 6.23222 5.04443 6.71083 0.004454 0.019477 0.007756 12.44270 5.04443 2.74299 -0.004454 0.019477 -0.007756 12.89114 -0.00000 7.59878 0.000896 -0.000000 0.014397 5.78378 -0.00000 1.85504 -0.000896 -0.000000 -0.014397 12.01455 -0.00000 8.93979 -0.006491 -0.000000 -0.019624 6.66037 -0.00000 0.51403 0.006491 -0.000000 0.019624 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1831038610 eV energy without entropy= -688.1831038610 energy(sigma->0) = -688.18310386 d Force = 0.1191052E-01[ 0.942E-02, 0.144E-01] d Energy = 0.1352557E-01-0.162E-02 d Force =-0.6827393E+01[-0.683E+01,-0.682E+01] d Ewald =-0.9608626E+01 0.278E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013526 1 .order -0.013480 -0.016134 -0.010826 (g-gl).g = 0.576E-01 g.g = 0.626E-01 gl.gl = 0.478E-01 g(Force) = 0.554E-01 g(Stress)= 0.724E-02 ortho = 0.329E-02 gamma = 1.20432 trial = 0.24229 opt step = 0.67461 (harmonic = 0.73649) maximal distance =0.01641941 next E = -688.193021 (d E = -0.02344) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1648908E-01 (-0.5545304E+00) number of electron 560.0000044 magnetization augmentation part 35.1772665 magnetization free energy = -0.676226245020E+03 energy without entropy= -0.676226245020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5325220E-02 (-0.1213914E-01) number of electron 560.0000044 magnetization augmentation part 35.1498971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 1.0474 free energy = -0.676231570239E+03 energy without entropy= -0.676231570239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1930279E-02 (-0.3768898E-03) number of electron 560.0000044 magnetization augmentation part 35.1473510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 1.0530 1.8974 free energy = -0.676229639961E+03 energy without entropy= -0.676229639961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4949544E-03 (-0.2327020E-03) number of electron 560.0000044 magnetization augmentation part 35.1528692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.1832 1.0011 1.0011 free energy = -0.676229145006E+03 energy without entropy= -0.676229145006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1345850E-04 (-0.3477718E-04) number of electron 560.0000044 magnetization augmentation part 35.1531634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.3602 1.1377 1.1377 0.8957 free energy = -0.676229131548E+03 energy without entropy= -0.676229131548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1196400E-04 (-0.7075540E-05) number of electron 560.0000044 magnetization augmentation part 35.1529078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.4822 1.4464 0.9883 1.0741 1.0741 free energy = -0.676229119584E+03 energy without entropy= -0.676229119584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8556279E-05 (-0.9870507E-06) number of electron 560.0000044 magnetization augmentation part 35.1529078 magnetization free energy = -0.676229111027E+03 energy without entropy= -0.676229111027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4124 2 -35.4124 3 -35.1174 4 -35.1174 5 -35.1084 6 -35.1084 7 -35.1084 8 -35.1084 9 -39.4070 10 -39.6473 11 -39.1208 12 -39.1208 13 -38.9987 14 -38.9987 15 -38.9987 16 -38.9987 17 -95.0405 18 -95.0405 19 -95.0405 20 -95.0405 21 -94.8671 22 -94.8671 23 -94.8671 24 -94.8671 25 -93.8247 26 -93.8247 27 -93.4867 28 -93.4867 29 -93.3457 30 -93.3457 31 -93.3457 32 -93.3457 33 -74.4388 34 -74.4388 35 -74.4388 36 -74.4388 37 -74.5038 38 -74.5038 39 -74.5038 40 -74.5038 41 -74.5734 42 -74.5734 43 -74.5734 44 -74.5734 45 -74.6460 46 -74.6460 47 -74.6460 48 -74.6460 49 -74.5407 50 -74.5408 51 -74.5407 52 -74.5408 53 -74.5244 54 -74.5244 55 -74.5244 56 -74.5244 57 -74.5853 58 -74.5853 59 -74.5853 60 -74.5853 61 -74.1681 62 -74.1681 63 -74.1681 64 -74.1681 65 -76.0280 66 -76.0280 67 -75.6921 68 -75.6921 69 -75.2872 70 -75.2872 71 -75.2872 72 -75.2872 73 -74.8865 74 -74.8865 75 -74.8865 76 -74.8865 77 -75.1365 78 -75.1365 79 -75.1365 80 -75.1365 81 -75.1569 82 -75.1569 83 -75.1569 84 -75.1569 85 -75.2722 86 -75.2722 87 -39.1968 88 -39.1968 89 -39.8936 90 -39.8936 91 -38.4532 92 -38.4532 93 -39.8274 94 -39.8274 95 -38.3566 96 -38.3566 97 -38.3566 98 -38.3566 99 -38.9784 100 -38.9784 101 -38.9784 102 -38.9784 103 -38.1867 104 -38.1867 105 -38.1867 106 -38.1867 107 -38.7427 108 -38.7427 109 -38.7427 110 -38.7427 111 -38.8046 112 -38.8047 113 -38.8046 114 -38.8047 115 -38.8877 116 -38.8877 117 -38.8877 118 -38.8877 119 -38.7365 120 -38.7365 121 -38.7365 122 -38.7365 123 -38.3925 124 -38.3924 125 -38.3925 126 -38.3924 127 -38.7146 128 -38.7146 129 -38.9004 130 -38.9004 E-fermi : -0.3516 XC(G=0): -8.5017 alpha+bet : -7.6553 Fermi energy: -0.3515575644 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1333 2.00000 2 -28.1333 2.00000 3 -27.8533 2.00000 4 -27.8530 2.00000 5 -27.8388 2.00000 6 -27.8384 2.00000 7 -27.8320 2.00000 8 -27.8319 2.00000 9 -23.4743 2.00000 10 -23.4651 2.00000 11 -23.4076 2.00000 12 -23.4049 2.00000 13 -23.2628 2.00000 14 -23.2565 2.00000 15 -23.2036 2.00000 16 -23.1984 2.00000 17 -20.7399 2.00000 18 -20.7308 2.00000 19 -20.5190 2.00000 20 -20.5035 2.00000 21 -19.9997 2.00000 22 -19.9969 2.00000 23 -19.9313 2.00000 24 -19.9082 2.00000 25 -19.9075 2.00000 26 -19.8981 2.00000 27 -19.8653 2.00000 28 -19.8532 2.00000 29 -19.8342 2.00000 30 -19.8128 2.00000 31 -19.8116 2.00000 32 -19.8005 2.00000 33 -19.7801 2.00000 34 -19.7702 2.00000 35 -19.6648 2.00000 36 -19.6591 2.00000 37 -19.5722 2.00000 38 -19.5609 2.00000 39 -19.3145 2.00000 40 -19.2749 2.00000 41 -19.2541 2.00000 42 -19.2527 2.00000 43 -19.2205 2.00000 44 -19.2175 2.00000 45 -19.2058 2.00000 46 -19.1957 2.00000 47 -19.1777 2.00000 48 -19.1548 2.00000 49 -19.1479 2.00000 50 -19.1203 2.00000 51 -19.1170 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-.403E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22033 -0.00000 3.99701 0.013661 0.000000 -0.004373 5.46314 -0.00000 5.45027 -0.013661 0.000000 0.004373 3.02619 -0.00000 8.84241 -0.001240 0.000000 0.000958 15.65727 -0.00000 0.60488 0.001240 0.000000 -0.000958 22.56659 5.12299 8.00548 0.026883 0.012608 -0.010283 15.60020 5.12299 1.44245 -0.026883 0.012608 0.010283 5.85854 3.23865 1.44213 -0.026883 -0.012608 0.010283 12.82493 3.23865 8.00516 0.026883 -0.012608 -0.010283 9.34173 -0.00000 4.72364 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.47090 4.18082 4.72348 0.000000 0.000000 0.000000 14.21256 4.18082 4.72380 0.000000 0.000000 0.000000 19.26752 4.17414 2.34043 0.011219 -0.072446 0.025526 18.89927 4.17414 7.10749 -0.011219 -0.072446 -0.025526 9.15761 4.18749 7.10717 -0.011219 0.072446 -0.025526 9.52586 4.18749 2.34011 0.011219 0.072446 0.025526 20.97188 5.58595 4.88057 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-0.035140 0.000000 -0.052091 6.66069 -0.00000 0.51042 0.035140 0.000000 0.052091 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1939723014 eV energy without entropy= -688.1939723014 energy(sigma->0) = -688.19397230 d Force = 0.8802140E-02[ 0.791E-03, 0.168E-01] d Energy = 0.1086844E-01-0.207E-02 d Force =-0.1221427E+02[-0.122E+02,-0.122E+02] d Ewald =-0.1717554E+02 0.496E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1038050E-01 (-0.2693701E+00) number of electron 560.0000047 magnetization augmentation part 35.1600739 magnetization free energy = -0.676239500088E+03 energy without entropy= -0.676239500088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3198706E-02 (-0.5666482E-02) number of electron 560.0000047 magnetization augmentation part 35.1565194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 1.1078 free energy = -0.676242698795E+03 energy without entropy= -0.676242698795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8645757E-03 (-0.2270855E-03) number of electron 560.0000047 magnetization augmentation part 35.1587141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 1.0900 1.7584 free energy = -0.676241834219E+03 energy without entropy= -0.676241834219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2134524E-03 (-0.9176480E-04) number of electron 560.0000047 magnetization augmentation part 35.1594080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.2012 0.9867 0.9867 free energy = -0.676241620766E+03 energy without entropy= -0.676241620766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9729083E-05 (-0.1184499E-04) number of electron 560.0000047 magnetization augmentation part 35.1591071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.3924 1.1403 1.1403 0.8606 free energy = -0.676241611037E+03 energy without entropy= -0.676241611037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1849206E-05 (-0.4071828E-05) number of electron 560.0000047 magnetization augmentation part 35.1591071 magnetization free energy = -0.676241612887E+03 energy without entropy= -0.676241612887E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4165 2 -35.4165 3 -35.1209 4 -35.1209 5 -35.1092 6 -35.1092 7 -35.1092 8 -35.1092 9 -39.4028 10 -39.6471 11 -39.1259 12 -39.1259 13 -38.9961 14 -38.9961 15 -38.9961 16 -38.9961 17 -95.0393 18 -95.0393 19 -95.0393 20 -95.0393 21 -94.8619 22 -94.8619 23 -94.8619 24 -94.8619 25 -93.8273 26 -93.8273 27 -93.4898 28 -93.4898 29 -93.3441 30 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22.84714 6.55152 1.30843 -0.007295 -0.009046 0.019820 15.33139 6.55152 8.12423 0.007295 -0.009046 -0.019820 5.58562 1.80530 8.12838 0.007295 0.009046 -0.019820 13.10138 1.80530 1.31259 -0.007295 0.009046 0.019820 20.15352 3.81839 8.67251 -0.041273 0.029541 -0.024525 18.02500 3.81839 0.76015 0.041273 0.029541 0.024525 8.27924 4.53843 0.76430 0.041273 -0.029541 0.024525 10.40776 4.53843 8.67667 -0.041273 -0.029541 -0.024525 20.55856 4.55169 3.91424 -0.015331 -0.022082 -0.009217 17.61997 4.55169 5.51842 0.015331 -0.022082 0.009217 7.87421 3.80513 5.52258 0.015331 0.022082 0.009217 10.81279 3.80513 3.91839 -0.015331 0.022082 -0.009217 20.42014 5.30766 6.21964 -0.024280 -0.066030 0.060998 17.75839 5.30766 3.21301 0.024280 -0.066030 -0.060998 8.01262 3.04916 3.21717 0.024280 0.066030 -0.060998 10.67437 3.04916 6.22380 -0.024280 0.066030 0.060998 20.55612 6.94382 4.42099 -0.029258 0.022884 -0.021110 17.62241 6.94382 5.01167 0.029258 0.022884 0.021110 7.87664 1.41300 5.01582 0.029258 -0.022884 0.021110 10.81036 1.41300 4.42515 -0.029258 -0.022884 -0.021110 20.11065 1.42271 9.13761 -0.034271 -0.009077 0.003925 18.06788 1.42271 0.29505 0.034271 -0.009077 -0.003925 8.32211 6.93412 0.29921 0.034271 0.009077 -0.003925 10.36488 6.93412 9.14177 -0.034271 0.009077 0.003925 20.89569 3.04122 1.52367 -0.060546 0.091851 -0.013173 17.28283 3.04122 7.90899 0.060546 0.091851 0.013173 7.53707 5.31560 7.91314 0.060546 -0.091851 0.013173 11.14993 5.31560 1.52783 -0.060546 -0.091851 -0.013173 22.47097 5.60935 4.97484 0.023248 -0.013240 0.008830 15.70756 5.60935 4.45781 -0.023248 -0.013240 -0.008830 5.96179 2.74747 4.46197 -0.023248 0.013240 -0.008830 12.72520 2.74747 4.97900 0.023248 0.013240 0.008830 3.40418 2.72385 0.17589 0.010915 0.007623 -0.015969 15.28282 2.72385 9.26508 -0.010915 0.007623 0.015969 25.02858 5.63298 9.26092 -0.010915 -0.007623 0.015969 13.14994 5.63298 0.17174 0.010915 -0.007623 -0.015969 0.64549 -0.00000 2.16287 0.035817 0.000000 -0.030341 18.04150 -0.00000 7.27810 -0.035817 0.000000 0.030341 9.63183 -0.00000 6.80801 0.061331 0.000000 0.074827 9.05517 -0.00000 2.63296 -0.061331 0.000000 -0.074827 3.60471 2.91404 6.17200 0.043487 -0.025604 0.019516 15.08229 2.91404 3.26897 -0.043487 -0.025604 -0.019516 24.82805 5.44278 3.26481 -0.043487 0.025604 -0.019516 13.35047 5.44278 6.16784 0.043487 0.025604 0.019516 19.83577 5.96322 1.51374 0.060058 0.060690 0.059943 18.34275 5.96322 7.91892 -0.060058 0.060690 -0.059943 8.59699 2.39360 7.92308 -0.060058 -0.060690 -0.059943 10.09001 2.39360 1.51789 0.060058 -0.060690 0.059943 19.31975 2.32458 6.26547 0.041078 -0.004553 0.051744 18.85878 2.32458 3.16719 -0.041078 -0.004553 -0.051744 9.11302 6.03224 3.17135 -0.041078 0.004553 -0.051744 9.57398 6.03224 6.26962 0.041078 0.004553 0.051744 3.54538 3.11961 3.22993 -0.009430 -0.005177 -0.012963 15.14162 3.11961 6.21104 0.009430 -0.005177 0.012963 24.88739 5.23721 6.20688 0.009430 0.005177 0.012963 13.29114 5.23721 3.22578 -0.009430 0.005177 -0.012963 11.97434 -0.00000 7.95224 0.052805 0.000000 -0.000076 6.71265 -0.00000 1.48873 -0.052805 0.000000 0.000076 1.62881 -0.00000 2.29628 0.014116 0.000000 -0.028606 17.05818 -0.00000 7.14469 -0.014116 0.000000 0.028606 0.26305 -0.00000 3.06198 0.051678 0.000000 0.033646 18.42395 -0.00000 6.37899 -0.051678 0.000000 -0.033646 10.55563 -0.00000 7.22332 0.018753 0.000000 -0.033898 8.13137 -0.00000 2.21765 -0.018753 0.000000 0.033898 9.00857 -0.00000 7.55704 0.050741 0.000000 -0.051199 9.67843 -0.00000 1.88394 -0.050741 0.000000 0.051199 4.27108 2.56227 6.83921 -0.023949 0.045818 -0.006266 14.41592 2.56227 2.60176 0.023949 0.045818 0.006266 24.16168 5.79455 2.59760 0.023949 -0.045818 0.006266 14.01684 5.79455 6.83505 -0.023949 -0.045818 -0.006266 3.07262 2.12804 5.91276 -0.058354 0.007301 -0.027475 15.61438 2.12804 3.52821 0.058354 0.007301 0.027475 25.36014 6.22878 3.52405 0.058354 -0.007301 0.027475 12.81839 6.22878 5.90861 -0.058354 -0.007301 -0.027475 20.81714 6.08141 1.41705 0.043887 -0.010279 -0.062903 17.36139 6.08141 8.01560 -0.043887 -0.010279 0.062903 7.61562 2.27542 8.01976 -0.043887 0.010279 0.062903 11.07137 2.27542 1.42121 0.043887 0.010279 -0.062903 19.57791 6.55942 2.24846 0.000585 -0.017614 0.021925 18.60062 6.55942 7.18420 -0.000585 -0.017614 -0.021925 8.85486 1.79741 7.18836 -0.000585 0.017614 -0.021925 9.83214 1.79741 2.25261 0.000585 0.017614 0.021925 20.17932 1.86315 6.15621 -0.045204 0.014425 -0.040855 17.99920 1.86315 3.27645 0.045204 0.014425 0.040855 8.25344 6.49367 3.28061 0.045204 -0.014425 0.040855 10.43356 6.49367 6.16036 -0.045204 -0.014425 -0.040855 18.81258 1.77245 6.89960 0.058661 -0.035535 0.025723 19.36595 1.77245 2.53305 -0.058661 -0.035535 -0.025723 9.62018 6.58438 2.53721 -0.058661 0.035535 -0.025723 9.06681 6.58438 6.90376 0.058661 0.035535 0.025723 3.65979 2.14464 3.14630 0.039536 -0.055942 0.016013 15.02721 2.14464 6.29467 -0.039536 -0.055942 -0.016013 24.77297 6.21218 6.29051 -0.039536 0.055942 -0.016013 13.40555 6.21218 3.14215 0.039536 0.055942 0.016013 22.19936 3.30791 2.72679 0.011207 0.012949 0.004542 15.97917 3.30791 6.70587 -0.011207 0.012949 -0.004542 6.23340 5.04892 6.71003 -0.011207 -0.012949 -0.004542 12.45360 5.04892 2.73094 0.011207 -0.012949 0.004542 12.90109 -0.00000 7.59534 -0.026938 0.000000 -0.015672 5.78591 -0.00000 1.84563 0.026938 0.000000 0.015672 12.02591 -0.00000 8.93265 -0.043282 0.000000 -0.021026 6.66108 -0.00000 0.50832 0.043282 0.000000 0.021026 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2075900809 eV energy without entropy= -688.2075900809 energy(sigma->0) = -688.20759008 d Force = 0.1163574E-01[ 0.762E-02, 0.156E-01] d Energy = 0.1361778E-01-0.198E-02 d Force =-0.8373412E+01[-0.838E+01,-0.837E+01] d Ewald =-0.8166473E+01-0.207E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013618 1 .order -0.013566 -0.017800 -0.009331 (g-gl).g = 0.514E-01 g.g = 0.498E-01 gl.gl = 0.626E-01 g(Force) = 0.461E-01 g(Stress)= 0.375E-02 ortho = 0.523E-02 gamma = 0.82052 trial = 0.32875 opt step = 0.66576 (harmonic = 0.69097) maximal distance =0.01510752 next E = -688.212429 (d E = -0.01846) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1744278E-02 (-0.2827510E+00) number of electron 560.0000051 magnetization augmentation part 35.1655837 magnetization free energy = -0.676243355315E+03 energy without entropy= -0.676243355315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3418033E-02 (-0.5947331E-02) number of electron 560.0000051 magnetization augmentation part 35.1620091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 1.1096 free energy = -0.676246773347E+03 energy without entropy= -0.676246773347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9045044E-03 (-0.2357974E-03) number of electron 560.0000051 magnetization augmentation part 35.1642521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 1.0852 1.7772 free energy = -0.676245868843E+03 energy without entropy= -0.676245868843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2211543E-03 (-0.9522753E-04) number of electron 560.0000051 magnetization augmentation part 35.1649276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 2.2117 0.9880 0.9880 free energy = -0.676245647689E+03 energy without entropy= -0.676245647689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9402800E-05 (-0.1229060E-04) number of electron 560.0000051 magnetization augmentation part 35.1646003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.3989 1.1450 1.1450 0.8607 free energy = -0.676245638286E+03 energy without entropy= -0.676245638286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2007720E-05 (-0.4198142E-05) number of electron 560.0000051 magnetization augmentation part 35.1646003 magnetization free energy = -0.676245640294E+03 energy without entropy= -0.676245640294E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4212 2 -35.4212 3 -35.1247 4 -35.1247 5 -35.1095 6 -35.1095 7 -35.1095 8 -35.1095 9 -39.3974 10 -39.6469 11 -39.1323 12 -39.1323 13 -38.9926 14 -38.9926 15 -38.9926 16 -38.9926 17 -95.0380 18 -95.0380 19 -95.0380 20 -95.0380 21 -94.8566 22 -94.8566 23 -94.8566 24 -94.8566 25 -93.8310 26 -93.8310 27 -93.4943 28 -93.4943 29 -93.3421 30 -93.3421 31 -93.3421 32 -93.3421 33 -74.3947 34 -74.3947 35 -74.3947 36 -74.3947 37 -74.4894 38 -74.4894 39 -74.4894 40 -74.4894 41 -74.5479 42 -74.5479 43 -74.5479 44 -74.5479 45 -74.6537 46 -74.6537 47 -74.6537 48 -74.6537 49 -74.5257 50 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E-fermi : -0.3505 XC(G=0): -8.5001 alpha+bet : -7.6539 Fermi energy: -0.3505252379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1420 2.00000 2 -28.1420 2.00000 3 -27.8601 2.00000 4 -27.8598 2.00000 5 -27.8396 2.00000 6 -27.8394 2.00000 7 -27.8328 2.00000 8 -27.8328 2.00000 9 -23.4801 2.00000 10 -23.4707 2.00000 11 -23.4144 2.00000 12 -23.4116 2.00000 13 -23.2722 2.00000 14 -23.2659 2.00000 15 -23.2133 2.00000 16 -23.2081 2.00000 17 -20.7253 2.00000 18 -20.7164 2.00000 19 -20.5054 2.00000 20 -20.4898 2.00000 21 -20.0083 2.00000 22 -20.0055 2.00000 23 -19.9184 2.00000 24 -19.9138 2.00000 25 -19.8844 2.00000 26 -19.8807 2.00000 27 -19.8684 2.00000 28 -19.8557 2.00000 29 -19.8523 2.00000 30 -19.8452 2.00000 31 -19.8161 2.00000 32 -19.7906 2.00000 33 -19.7800 2.00000 34 -19.7757 2.00000 35 -19.7155 2.00000 36 -19.7058 2.00000 37 -19.6106 2.00000 38 -19.5950 2.00000 39 -19.3200 2.00000 40 -19.2794 2.00000 41 -19.2551 2.00000 42 -19.2471 2.00000 43 -19.2141 2.00000 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0.005945 -0.063321 19.59122 6.55564 2.24585 -0.020275 0.036372 0.086013 18.59934 6.55564 7.17116 0.020275 0.036372 -0.086013 8.84937 1.79626 7.17990 0.020275 -0.036372 -0.086013 9.84125 1.79626 2.25459 -0.020275 -0.036372 0.086013 20.18411 1.86303 6.14683 -0.095655 0.043671 -0.035310 18.00645 1.86303 3.27018 0.095655 0.043671 0.035310 8.25648 6.48887 3.27892 0.095655 -0.043671 0.035310 10.43413 6.48887 6.15557 -0.095655 -0.043671 -0.035310 18.82233 1.76477 6.90009 0.083196 0.004245 -0.008107 19.36823 1.76477 2.51692 -0.083196 0.004245 0.008107 9.61826 6.58712 2.52566 -0.083196 -0.004245 0.008107 9.07236 6.58712 6.90884 0.083196 -0.004245 -0.008107 3.66089 2.14305 3.14695 0.051687 -0.101825 0.014328 15.02973 2.14305 6.28754 -0.051687 -0.101825 -0.014328 24.77970 6.20885 6.27880 -0.051687 0.101825 -0.014328 13.41086 6.20885 3.13821 0.051687 0.101825 0.014328 22.20719 3.30240 2.71649 0.036025 0.021441 0.021938 15.98337 3.30240 6.70052 -0.036025 0.021441 -0.021938 6.23340 5.04949 6.70926 -0.036025 -0.021441 -0.021938 12.45722 5.04949 2.72523 0.036025 -0.021441 0.021938 12.90355 -0.00000 7.59306 0.007002 -0.000000 -0.039169 5.78707 -0.00000 1.84144 -0.007002 -0.000000 0.039169 12.02913 -0.00000 8.92833 -0.051764 -0.000000 0.010971 6.66148 -0.00000 0.50617 0.051764 -0.000000 -0.010971 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2127151328 eV energy without entropy= -688.2127151328 energy(sigma->0) = -688.21271513 d Force = 0.3540913E-02[-0.733E-03, 0.781E-02] d Energy = 0.5125052E-02-0.158E-02 d Force =-0.8595785E+01[-0.860E+01,-0.859E+01] d Ewald =-0.8378927E+01-0.217E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5787950E-02 (-0.3356780E+00) number of electron 560.0000052 magnetization augmentation part 35.1637304 magnetization free energy = -0.676251426236E+03 energy without entropy= -0.676251426236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3776648E-02 (-0.6718266E-02) number of electron 560.0000052 magnetization augmentation part 35.1684140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 1.0568 free energy = -0.676255202884E+03 energy without entropy= -0.676255202884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1160755E-02 (-0.2406553E-03) number of electron 560.0000052 magnetization augmentation part 35.1699550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 1.0651 1.8948 free energy = -0.676254042129E+03 energy without entropy= -0.676254042129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3151616E-03 (-0.1225646E-03) number of electron 560.0000052 magnetization augmentation part 35.1691988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.2864 0.9417 0.9417 free energy = -0.676253726968E+03 energy without entropy= -0.676253726968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3961941E-05 (-0.1613197E-04) number of electron 560.0000052 magnetization augmentation part 35.1689936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.3832 0.8519 1.0949 1.0949 free energy = -0.676253723006E+03 energy without entropy= -0.676253723006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2030589E-05 (-0.4898281E-05) number of electron 560.0000052 magnetization augmentation part 35.1689936 magnetization free energy = -0.676253725036E+03 energy without entropy= -0.676253725036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4197 2 -35.4197 3 -35.1292 4 -35.1292 5 -35.1120 6 -35.1120 7 -35.1120 8 -35.1120 9 -39.3866 10 -39.6484 11 -39.1298 12 -39.1298 13 -38.9852 14 -38.9851 15 -38.9852 16 -38.9851 17 -95.0402 18 -95.0402 19 -95.0402 20 -95.0402 21 -94.8570 22 -94.8570 23 -94.8570 24 -94.8570 25 -93.8332 26 -93.8332 27 -93.4914 28 -93.4914 29 -93.3400 30 -93.3400 31 -93.3400 32 -93.3400 33 -74.3953 34 -74.3953 35 -74.3953 36 -74.3953 37 -74.4857 38 -74.4857 39 -74.4857 40 -74.4857 41 -74.5519 42 -74.5519 43 -74.5519 44 -74.5519 45 -74.6543 46 -74.6543 47 -74.6543 48 -74.6543 49 -74.5308 50 -74.5309 51 -74.5308 52 -74.5309 53 -74.5351 54 -74.5351 55 -74.5351 56 -74.5351 57 -74.6148 58 -74.6148 59 -74.6148 60 -74.6148 61 -74.1744 62 -74.1744 63 -74.1744 64 -74.1744 65 -76.0270 66 -76.0270 67 -75.6789 68 -75.6789 69 -75.2946 70 -75.2946 71 -75.2946 72 -75.2946 73 -74.9060 74 -74.9061 75 -74.9060 76 -74.9061 77 -75.1277 78 -75.1277 79 -75.1277 80 -75.1277 81 -75.1587 82 -75.1587 83 -75.1587 84 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6.25794 0.018314 -0.023338 0.059888 18.87407 2.31617 3.13983 -0.018314 -0.023338 -0.059888 9.12125 6.02912 3.15433 -0.018314 0.023338 -0.059888 9.56926 6.02912 6.27244 0.018314 0.023338 0.059888 3.54479 3.11439 3.22840 -0.002175 -0.028671 -0.008713 15.14571 3.11439 6.19837 0.002175 -0.028671 0.008713 24.89853 5.23090 6.18387 0.002175 0.028671 0.008713 13.29761 5.23090 3.21390 -0.002175 0.028671 -0.008713 11.97826 -0.00000 7.94398 -0.011136 -0.000000 -0.006144 6.71224 -0.00000 1.48278 0.011136 -0.000000 0.006144 1.63049 -0.00000 2.29442 -0.001378 -0.000000 -0.042772 17.06001 -0.00000 7.13234 0.001378 -0.000000 0.042772 0.27362 -0.00000 3.07336 0.077431 -0.000000 -0.039309 18.41688 -0.00000 6.35341 -0.077431 -0.000000 0.039309 10.55815 -0.00000 7.21159 -0.027789 -0.000000 -0.014966 8.13235 -0.00000 2.21518 0.027789 -0.000000 0.014966 9.00794 -0.00000 7.54666 0.053308 -0.000000 -0.003508 9.68256 -0.00000 1.88011 -0.053308 -0.000000 0.003508 4.26394 2.56003 6.83808 0.035057 0.007034 0.052505 14.42656 2.56003 2.58869 -0.035057 0.007034 -0.052505 24.17938 5.78526 2.57419 -0.035057 -0.007034 -0.052505 14.01677 5.78526 6.82358 0.035057 -0.007034 0.052505 3.06480 2.12800 5.91039 -0.023410 0.040823 -0.002362 15.62570 2.12800 3.51638 0.023410 0.040823 0.002362 25.37852 6.21729 3.50188 0.023410 -0.040823 0.002362 12.81762 6.21729 5.89589 -0.023410 -0.040823 -0.002362 20.82951 6.07485 1.39439 0.109774 -0.003411 -0.049192 17.36663 6.07485 8.00338 -0.109774 -0.003411 0.049192 7.61381 2.27044 8.01788 -0.109774 0.003411 0.049192 11.07669 2.27044 1.40889 0.109774 0.003411 -0.049192 19.60134 6.55115 2.24273 -0.008965 0.039720 0.087297 18.59481 6.55115 7.15503 0.008965 0.039720 -0.087297 8.84198 1.79414 7.16953 0.008965 -0.039720 -0.087297 9.84852 1.79414 2.25723 -0.008965 -0.039720 0.087297 20.18370 1.86329 6.13504 -0.026675 0.007792 -0.045827 18.01245 1.86329 3.26272 0.026675 0.007792 0.045827 8.25963 6.48200 3.27722 0.026675 -0.007792 0.045827 10.43088 6.48200 6.14954 -0.026675 -0.007792 -0.045827 18.83015 1.75665 6.89910 0.073802 0.005867 -0.001283 19.36599 1.75665 2.49866 -0.073802 0.005867 0.001283 9.61317 6.58864 2.51316 -0.073802 -0.005867 0.001283 9.07733 6.58864 6.91360 0.073802 -0.005867 -0.001283 3.66200 2.13931 3.14778 0.044699 -0.053039 0.015141 15.02850 2.13931 6.27899 -0.044699 -0.053039 -0.015141 24.78132 6.20598 6.26449 -0.044699 0.053039 -0.015141 13.41482 6.20598 3.13328 0.044699 0.053039 0.015141 22.21219 3.29651 2.70417 -0.008160 0.036852 -0.004426 15.98395 3.29651 6.69360 0.008160 0.036852 0.004426 6.23113 5.04878 6.70810 0.008160 -0.036852 0.004426 12.45937 5.04878 2.71867 -0.008160 -0.036852 -0.004426 12.90343 -0.00000 7.58941 0.047680 -0.000000 -0.052758 5.78707 -0.00000 1.83736 -0.047680 -0.000000 0.052758 12.02879 -0.00000 8.92365 -0.050559 -0.000000 0.018872 6.66171 -0.00000 0.50311 0.050559 -0.000000 -0.018872 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2267176940 eV energy without entropy= -688.2267176940 energy(sigma->0) = -688.22671769 d Force = 0.1246001E-01[ 0.101E-01, 0.148E-01] d Energy = 0.1400256E-01-0.154E-02 d Force =-0.1986150E+01[-0.197E+01,-0.200E+01] d Ewald =-0.4015798E+00-0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014003 1 .order -0.013988 -0.016867 -0.011109 (g-gl).g = 0.492E-01 g.g = 0.465E-01 gl.gl = 0.498E-01 g(Force) = 0.445E-01 g(Stress)= 0.199E-02 ortho = 0.172E-02 gamma = 0.98723 trial = 0.35009 opt step = 1.02551 (harmonic = 1.02551) maximal distance =0.02257259 next E = -688.237418 (d E = -0.02470) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8884097E-02 (-0.1246342E+01) number of electron 560.0000049 magnetization augmentation part 35.1668756 magnetization free energy = -0.676244838908E+03 energy without entropy= -0.676244838908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1373184E-01 (-0.2467019E-01) number of electron 560.0000049 magnetization augmentation part 35.1767171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 1.0569 free energy = -0.676258570752E+03 energy without entropy= -0.676258570752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4300045E-02 (-0.8867104E-03) number of electron 560.0000049 magnetization augmentation part 35.1787787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 1.0656 1.9016 free energy = -0.676254270708E+03 energy without entropy= -0.676254270708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1183113E-02 (-0.4498346E-03) number of electron 560.0000049 magnetization augmentation part 35.1770616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 2.2924 0.9405 0.9405 free energy = -0.676253087594E+03 energy without entropy= -0.676253087594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1513929E-04 (-0.5990588E-04) number of electron 560.0000049 magnetization augmentation part 35.1766847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.3849 0.8540 1.0971 1.0971 free energy = -0.676253072455E+03 energy without entropy= -0.676253072455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5145615E-05 (-0.1837316E-04) number of electron 560.0000049 magnetization augmentation part 35.1764554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 2.4118 1.1845 1.1845 0.7816 0.7816 free energy = -0.676253077601E+03 energy without entropy= -0.676253077601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2466673E-05 (-0.1279798E-05) number of electron 560.0000049 magnetization augmentation part 35.1764554 magnetization free energy = -0.676253075134E+03 energy without entropy= -0.676253075134E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4152 2 -35.4152 3 -35.1378 4 -35.1378 5 -35.1170 6 -35.1170 7 -35.1170 8 -35.1170 9 -39.3654 10 -39.6529 11 -39.1240 12 -39.1240 13 -38.9714 14 -38.9714 15 -38.9714 16 -38.9714 17 -95.0438 18 -95.0438 19 -95.0438 20 -95.0438 21 -94.8579 22 -94.8579 23 -94.8579 24 -94.8579 25 -93.8367 26 -93.8367 27 -93.4865 28 -93.4865 29 -93.3352 30 -93.3352 31 -93.3352 32 -93.3352 33 -74.3965 34 -74.3965 35 -74.3965 36 -74.3965 37 -74.4790 38 -74.4790 39 -74.4790 40 -74.4790 41 -74.5578 42 -74.5578 43 -74.5578 44 -74.5578 45 -74.6549 46 -74.6549 47 -74.6549 48 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129 -38.9512 130 -38.9512 E-fermi : -0.3532 XC(G=0): -8.5013 alpha+bet : -7.6573 Fermi energy: -0.3531616623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1360 2.00000 2 -28.1360 2.00000 3 -27.8726 2.00000 4 -27.8724 2.00000 5 -27.8467 2.00000 6 -27.8465 2.00000 7 -27.8397 2.00000 8 -27.8397 2.00000 9 -23.4601 2.00000 10 -23.4503 2.00000 11 -23.3942 2.00000 12 -23.3911 2.00000 13 -23.2631 2.00000 14 -23.2564 2.00000 15 -23.2038 2.00000 16 -23.1983 2.00000 17 -20.7289 2.00000 18 -20.7201 2.00000 19 -20.5215 2.00000 20 -20.5064 2.00000 21 -20.0114 2.00000 22 -20.0085 2.00000 23 -19.9372 2.00000 24 -19.9272 2.00000 25 -19.9114 2.00000 26 -19.9110 2.00000 27 -19.8782 2.00000 28 -19.8765 2.00000 29 -19.8560 2.00000 30 -19.8440 2.00000 31 -19.8297 2.00000 32 -19.7987 2.00000 33 -19.7830 2.00000 34 -19.7732 2.00000 35 -19.7024 2.00000 36 -19.6975 2.00000 37 -19.6029 2.00000 38 -19.5917 2.00000 39 -19.3084 2.00000 40 -19.2643 2.00000 41 -19.2397 2.00000 42 -19.2311 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2.00000 143 -6.2694 2.00000 144 -6.2622 2.00000 145 -6.1192 2.00000 146 -6.0953 2.00000 147 -5.9370 2.00000 148 -5.8808 2.00000 149 -5.7076 2.00000 150 -5.7045 2.00000 151 -5.5268 2.00000 152 -5.4790 2.00000 153 -5.4603 2.00000 154 -5.4383 2.00000 155 -5.1299 2.00000 156 -5.0592 2.00000 157 -5.0154 2.00000 158 -4.8548 2.00000 159 -4.8089 2.00000 160 -4.7385 2.00000 161 -4.7044 2.00000 162 -4.6198 2.00000 163 -4.6087 2.00000 164 -4.5194 2.00000 165 -4.4243 2.00000 166 -4.4187 2.00000 167 -4.3391 2.00000 168 -4.2501 2.00000 169 -4.1007 2.00000 170 -4.0079 2.00000 171 -3.7541 2.00000 172 -3.7440 2.00000 173 -3.6617 2.00000 174 -3.6468 2.00000 175 -3.6293 2.00000 176 -3.5994 2.00000 177 -3.5936 2.00000 178 -3.5184 2.00000 179 -3.5097 2.00000 180 -3.4743 2.00000 181 -3.4425 2.00000 182 -3.3919 2.00000 183 -3.3766 2.00000 184 -3.3471 2.00000 185 -3.3445 2.00000 186 -3.3228 2.00000 187 -3.2751 2.00000 188 -3.2318 2.00000 189 -3.2256 2.00000 190 -3.1763 2.00000 191 -3.1316 2.00000 192 -3.1244 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2.00000 243 -1.3608 2.00000 244 -1.3351 2.00000 245 -1.3204 2.00000 246 -1.2750 2.00000 247 -1.2197 2.00000 248 -1.2009 2.00000 249 -1.1920 2.00000 250 -1.1837 2.00000 251 -1.1635 2.00000 252 -1.1448 2.00000 253 -1.1441 2.00000 254 -1.1263 2.00000 255 -1.0825 2.00000 256 -1.0746 2.00000 257 -1.0442 2.00000 258 -1.0294 2.00000 259 -1.0134 2.00000 260 -1.0085 2.00000 261 -1.0062 2.00000 262 -1.0025 2.00000 263 -0.9787 2.00000 264 -0.9419 2.00000 265 -0.9080 2.00000 266 -0.8966 2.00000 267 -0.8867 2.00000 268 -0.8837 2.00000 269 -0.8679 2.00000 270 -0.8563 2.00000 271 -0.8332 2.00000 272 -0.8219 2.00000 273 -0.8165 2.00000 274 -0.8013 2.00000 275 -0.7122 2.00000 276 -0.6971 2.00000 277 -0.6943 2.00000 278 -0.6877 2.00000 279 -0.6368 2.00000 280 -0.6146 2.00000 281 4.2994 0.00000 282 5.2166 0.00000 283 5.5579 0.00000 284 5.9457 0.00000 285 6.0296 0.00000 286 6.1929 0.00000 287 6.2946 0.00000 288 6.3517 0.00000 289 6.3948 0.00000 290 6.4422 0.00000 291 6.7969 0.00000 292 6.8146 0.00000 293 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-0.065849 0.054859 12.46353 5.04740 2.70601 -0.092911 -0.065849 -0.054859 12.90321 -0.00000 7.58237 0.127972 0.000000 -0.079617 5.78707 -0.00000 1.82948 -0.127972 0.000000 0.079617 12.02813 -0.00000 8.91464 -0.048448 0.000000 0.034105 6.66215 -0.00000 0.49722 0.048448 0.000000 -0.034105 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2374992822 eV energy without entropy= -688.2374992822 energy(sigma->0) = -688.23749928 d Force = 0.1070839E-01[ 0.194E-02, 0.195E-01] d Energy = 0.1078159E-01-0.732E-04 d Force =-0.3758101E+01[-0.370E+01,-0.382E+01] d Ewald =-0.6839219E+00-0.307E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4723028E-02 (-0.3002218E+00) number of electron 560.0000047 magnetization augmentation part 35.1665699 magnetization free energy = -0.676257800629E+03 energy without entropy= -0.676257800629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3935587E-02 (-0.6138293E-02) number of electron 560.0000047 magnetization augmentation part 35.1709492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 1.1200 free energy = -0.676261736216E+03 energy without entropy= -0.676261736216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1021385E-02 (-0.2021842E-03) number of electron 560.0000047 magnetization augmentation part 35.1732006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 1.0206 1.9306 free energy = -0.676260714831E+03 energy without entropy= -0.676260714831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2127680E-03 (-0.1003897E-03) number of electron 560.0000047 magnetization augmentation part 35.1723198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 2.1841 1.0174 1.0174 free energy = -0.676260502063E+03 energy without entropy= -0.676260502063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1349334E-05 (-0.1344277E-04) number of electron 560.0000047 magnetization augmentation part 35.1720867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.3449 0.8675 1.1576 1.1576 free energy = -0.676260503412E+03 energy without entropy= -0.676260503412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1928020E-05 (-0.1934496E-05) number of electron 560.0000047 magnetization augmentation part 35.1720867 magnetization free energy = -0.676260505340E+03 energy without entropy= -0.676260505340E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4115 2 -35.4115 3 -35.1383 4 -35.1383 5 -35.1162 6 -35.1162 7 -35.1162 8 -35.1162 9 -39.3513 10 -39.6471 11 -39.1171 12 -39.1171 13 -38.9686 14 -38.9686 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0.00000 325 8.2178 0.00000 326 8.2249 0.00000 327 8.2510 0.00000 328 8.2909 0.00000 329 8.3011 0.00000 330 8.4398 0.00000 331 8.4671 0.00000 332 8.5042 0.00000 333 8.5051 0.00000 334 8.5104 0.00000 335 8.5723 0.00000 336 8.6003 0.00000 337 8.6541 0.00000 338 8.6575 0.00000 339 8.6878 0.00000 340 8.6948 0.00000 341 8.7111 0.00000 342 8.7423 0.00000 343 8.7780 0.00000 344 8.7940 0.00000 345 8.8750 0.00000 346 8.8815 0.00000 347 8.8876 0.00000 348 8.9410 0.00000 349 8.9793 0.00000 350 8.9925 0.00000 351 9.0029 0.00000 352 9.0193 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1323 2.00000 2 -28.1323 2.00000 3 -27.8730 2.00000 4 -27.8730 2.00000 5 -27.8459 2.00000 6 -27.8459 2.00000 7 -27.8389 2.00000 8 -27.8389 2.00000 9 -23.4564 2.00000 10 -23.4483 2.00000 11 -23.3922 2.00000 12 -23.3872 2.00000 13 -23.2604 2.00000 14 -23.2526 2.00000 15 -23.1995 2.00000 16 -23.1951 2.00000 17 -20.7389 2.00000 18 -20.7302 2.00000 19 -20.5110 2.00000 20 -20.4959 2.00000 21 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2.12917 3.15060 0.031421 0.000620 0.008341 15.02470 2.12917 6.25583 -0.031421 0.000620 -0.008341 24.78529 6.19745 6.22573 -0.031421 -0.000620 -0.008341 13.42618 6.19745 3.12049 0.031421 -0.000620 0.008341 22.22489 3.28057 2.67034 -0.032661 0.050586 -0.021413 15.98659 3.28057 6.67588 0.032661 0.050586 0.021413 6.22599 5.04604 6.70598 0.032661 -0.050586 0.021413 12.46429 5.04604 2.70045 -0.032661 -0.050586 -0.021413 12.90462 -0.00000 7.57931 0.082336 -0.000000 -0.059378 5.78566 -0.00000 1.82712 -0.082336 -0.000000 0.059378 12.02757 -0.00000 8.91186 -0.046793 -0.000000 0.026839 6.66272 -0.00000 0.49458 0.046793 -0.000000 -0.026839 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2498234218 eV energy without entropy= -688.2498234218 energy(sigma->0) = -688.24982342 d Force = 0.1308846E-01[ 0.103E-01, 0.159E-01] d Energy = 0.1232414E-01 0.764E-03 d Force = 0.3986625E+00[ 0.413E+00, 0.384E+00] d Ewald = 0.1819715E+01-0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012324 1 .order -0.012267 -0.015174 -0.009359 (g-gl).g = 0.655E-01 g.g = 0.680E-01 gl.gl = 0.465E-01 g(Force) = 0.674E-01 g(Stress)= 0.602E-03 ortho = 0.673E-04 gamma = 1.41012 trial = 0.22274 opt step = 0.53643 (harmonic = 0.58128) maximal distance =0.01889463 next E = -688.256575 (d E = -0.01908) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4744154E-02 (-0.5941389E+00) number of electron 560.0000045 magnetization augmentation part 35.1581552 magnetization free energy = -0.676255759259E+03 energy without entropy= -0.676255759259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7714583E-02 (-0.1209394E-01) number of electron 560.0000045 magnetization augmentation part 35.1645873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 1.1231 free energy = -0.676263473842E+03 energy without entropy= -0.676263473842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2026813E-02 (-0.3933290E-03) number of electron 560.0000045 magnetization augmentation part 35.1674847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 1.0206 1.9411 free energy = -0.676261447029E+03 energy without entropy= -0.676261447029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4199117E-03 (-0.1985468E-03) number of electron 560.0000045 magnetization augmentation part 35.1661840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 2.1887 1.0221 1.0221 free energy = -0.676261027117E+03 energy without entropy= -0.676261027117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1605338E-05 (-0.2648935E-04) number of electron 560.0000045 magnetization augmentation part 35.1658465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 2.3450 0.8680 1.1594 1.1594 free energy = -0.676261028722E+03 energy without entropy= -0.676261028722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3506946E-05 (-0.4059578E-05) number of electron 560.0000045 magnetization augmentation part 35.1658465 magnetization free energy = -0.676261032229E+03 energy without entropy= -0.676261032229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4063 2 -35.4063 3 -35.1385 4 -35.1385 5 -35.1146 6 -35.1146 7 -35.1146 8 -35.1146 9 -39.3321 10 -39.6389 11 -39.1073 12 -39.1073 13 -38.9651 14 -38.9651 15 -38.9651 16 -38.9651 17 -95.0385 18 -95.0385 19 -95.0385 20 -95.0385 21 -94.8671 22 -94.8671 23 -94.8671 24 -94.8671 25 -93.8383 26 -93.8383 27 -93.4894 28 -93.4894 29 -93.3433 30 -93.3433 31 -93.3433 32 -93.3433 33 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2.65618 0.051058 0.029636 0.024983 15.98871 3.27413 6.66974 -0.051058 0.029636 -0.024983 6.22492 5.04414 6.70618 -0.051058 -0.029636 -0.024983 12.46536 5.04414 2.69262 0.051058 -0.029636 0.024983 12.90662 -0.00000 7.57501 0.018897 0.000000 -0.031243 5.78367 -0.00000 1.82379 -0.018897 0.000000 0.031243 12.02677 -0.00000 8.90794 -0.044332 0.000000 0.016625 6.66351 -0.00000 0.49086 0.044332 0.000000 -0.016625 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2572457981 eV energy without entropy= -688.2572457981 energy(sigma->0) = -688.25724580 d Force = 0.8827029E-02[ 0.321E-02, 0.144E-01] d Energy = 0.7422376E-02 0.140E-02 d Force = 0.6055369E+00[ 0.635E+00, 0.577E+00] d Ewald = 0.2616521E+01-0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3162736E-02 (-0.2331006E+00) number of electron 560.0000045 magnetization augmentation part 35.1572009 magnetization free energy = -0.676264191459E+03 energy without entropy= -0.676264191459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3258231E-02 (-0.4949888E-02) number of electron 560.0000045 magnetization augmentation part 35.1656430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 1.0688 free energy = -0.676267449690E+03 energy without entropy= -0.676267449690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6818535E-03 (-0.1572393E-03) number of electron 560.0000045 magnetization augmentation part 35.1707995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 1.0440 1.9332 free energy = -0.676266767836E+03 energy without entropy= -0.676266767836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1594053E-03 (-0.7926336E-04) number of electron 560.0000045 magnetization augmentation part 35.1700295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 2.2574 0.9893 0.9893 free energy = -0.676266608431E+03 energy without entropy= -0.676266608431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5830734E-06 (-0.1269383E-04) number of electron 560.0000045 magnetization augmentation part 35.1685559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 2.3390 0.8765 1.1373 1.1373 free energy = -0.676266607848E+03 energy without entropy= -0.676266607848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1172695E-05 (-0.2967503E-05) number of electron 560.0000045 magnetization augmentation part 35.1685559 magnetization free energy = -0.676266609021E+03 energy without entropy= -0.676266609021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2898792 Edisp (eV): -12.00246 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1123.07883 1123.07883 1123.07883 Ewald -4998.57009 -7743.05881 -7823.42771 0.00000 -0.00000 330.20642 Hartree 5992.01097 4153.47938 4232.55136 0.00006 0.00001 290.60942 E(xc) -2506.70737 -2512.25936 -2511.98486 0.00009 0.00001 0.58982 Local -9174.19908 -4806.95431 -4787.01059 0.00105 -0.00001 -635.98847 n-local -685.58553 -691.07045 -694.89842 0.00153 -0.00297 -1.10036 augment 153.88583 167.21669 164.85661 0.00040 0.00037 1.79894 Kinetic 10107.29438 10323.09887 10311.17147 0.06547 0.00261 13.97862 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.07047 -13.28260 -14.00825 -0.00000 0.00000 0.30208 ------------------------------------------------------------------------------------- Total -1.86252 0.24824 0.32843 0.00000 0.00000 0.39647 in kB -1.94087 0.25868 0.34225 0.00000 0.00000 0.41315 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1537.50 direct lattice vectors reciprocal lattice vectors 19.524828411 0.000000000 -0.079260429 0.051235284 -0.060140622 0.004543646 9.762414205 8.313848170 -0.039630215 0.000000000 0.120281244 0.000000000 -0.840266972 0.000000000 9.475059934 0.000428592 0.000000000 0.105578238 length of vectors 19.524989288 12.822884740 9.512245231 0.079136550 0.120281244 0.105579108 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.186E-05 0.551E+02 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-0.057131 18.86393 1.71778 6.90126 0.038804 0.008620 0.015973 19.34546 1.71778 2.41528 -0.038804 0.008620 -0.015973 9.58305 6.59607 2.45491 -0.038804 -0.008620 -0.015973 9.10151 6.59607 6.94089 0.038804 -0.008620 0.015973 3.66814 2.12203 3.15365 0.020780 -0.048506 -0.009883 15.01642 2.12203 6.24215 -0.020780 -0.048506 0.009883 24.77883 6.19182 6.20252 -0.020780 0.048506 0.009883 13.43056 6.19182 3.11402 0.020780 0.048506 -0.009883 22.22512 3.27100 2.64957 0.035914 0.024059 0.013621 15.98427 3.27100 6.66697 -0.035914 0.024059 -0.013621 6.22186 5.04285 6.70660 -0.035914 -0.024059 -0.013621 12.46270 5.04285 2.68920 0.035914 -0.024059 0.013621 12.90411 -0.00000 7.57312 0.007397 -0.000000 -0.020602 5.78045 -0.00000 1.82268 -0.007397 -0.000000 0.020602 12.02215 -0.00000 8.90697 -0.038465 -0.000000 -0.010130 6.66241 -0.00000 0.48883 0.038465 -0.000000 0.010130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2690660464 eV energy without entropy= -688.2690660464 energy(sigma->0) = -688.26906605 d Force = 0.1174290E-01[ 0.878E-02, 0.147E-01] d Energy = 0.1182025E-01-0.774E-04 d Force =-0.3633906E+01[-0.362E+01,-0.365E+01] d Ewald =-0.1577241E+01-0.206E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011820 1 .order -0.011807 -0.014851 -0.008763 (g-gl).g = 0.427E-01 g.g = 0.490E-01 gl.gl = 0.680E-01 g(Force) = 0.451E-01 g(Stress)= 0.387E-02 ortho = 0.487E-02 gamma = 0.62732 trial = 0.28548 opt step = 0.69636 (harmonic = 0.69636) maximal distance =0.01633377 next E = -688.275358 (d E = -0.01811) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7803364E-02 (-0.4818344E+00) number of electron 560.0000045 magnetization augmentation part 35.1559695 magnetization free energy = -0.676258804484E+03 energy without entropy= -0.676258804484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6702931E-02 (-0.1019790E-01) number of electron 560.0000045 magnetization augmentation part 35.1683288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 1.0722 free energy = -0.676265507415E+03 energy without entropy= -0.676265507415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1402134E-02 (-0.3245120E-03) number of electron 560.0000045 magnetization augmentation part 35.1755571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 1.0456 1.9364 free energy = -0.676264105280E+03 energy without entropy= -0.676264105280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3338041E-03 (-0.1618800E-03) number of electron 560.0000045 magnetization augmentation part 35.1743516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2616 0.9895 0.9895 free energy = -0.676263771476E+03 energy without entropy= -0.676263771476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3159133E-05 (-0.2615773E-04) number of electron 560.0000045 magnetization augmentation part 35.1722601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.3378 0.8781 1.1378 1.1378 free energy = -0.676263768317E+03 energy without entropy= -0.676263768317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2893285E-06 (-0.6287748E-05) number of electron 560.0000045 magnetization augmentation part 35.1722601 magnetization free energy = -0.676263768607E+03 energy without entropy= -0.676263768607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4040 2 -35.4040 3 -35.1471 4 -35.1471 5 -35.1080 6 -35.1080 7 -35.1080 8 -35.1080 9 -39.2990 10 -39.6394 11 -39.1099 12 -39.1099 13 -38.9400 14 -38.9400 15 -38.9400 16 -38.9400 17 -95.0152 18 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-0.003871 -0.038126 0.020552 24.76784 6.18981 6.19174 -0.003871 0.038126 0.020552 13.42934 6.18981 3.11130 0.003871 0.038126 -0.020552 22.21930 3.26649 2.64006 0.013705 0.016122 -0.002863 15.97788 3.26649 6.66299 -0.013705 0.016122 0.002863 6.21745 5.04099 6.70721 -0.013705 -0.016122 0.002863 12.45888 5.04099 2.68427 0.013705 -0.016122 -0.002863 12.90051 -0.00000 7.57039 -0.009247 0.000000 -0.005250 5.77582 -0.00000 1.82109 0.009247 0.000000 0.005250 12.01550 -0.00000 8.90557 -0.029909 0.000000 -0.048575 6.66083 -0.00000 0.48591 0.029909 0.000000 0.048575 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2752654958 eV energy without entropy= -688.2752654958 energy(sigma->0) = -688.27526550 d Force = 0.6404546E-02[ 0.180E-03, 0.126E-01] d Energy = 0.6199449E-02 0.205E-03 d Force =-0.5191531E+01[-0.517E+01,-0.522E+01] d Ewald =-0.2227187E+01-0.296E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1504808E-02 (-0.3299241E+00) number of electron 560.0000049 magnetization augmentation part 35.1666813 magnetization free energy = -0.676262263510E+03 energy without entropy= -0.676262263510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4559695E-02 (-0.7196158E-02) number of electron 560.0000049 magnetization augmentation part 35.1763804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0984 1.0984 free energy = -0.676266823205E+03 energy without entropy= -0.676266823205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8816363E-03 (-0.2417463E-03) number of electron 560.0000049 magnetization augmentation part 35.1807601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 1.0694 1.5992 free energy = -0.676265941568E+03 energy without entropy= -0.676265941568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1998926E-03 (-0.1036348E-03) number of electron 560.0000049 magnetization augmentation part 35.1801100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 2.1614 1.0427 1.0427 free energy = -0.676265741676E+03 energy without entropy= -0.676265741676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1531710E-04 (-0.1656518E-04) number of electron 560.0000049 magnetization augmentation part 35.1789545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.3749 1.1220 1.1220 0.8469 free energy = -0.676265726359E+03 energy without entropy= -0.676265726359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3894260E-05 (-0.3850302E-05) number of electron 560.0000049 magnetization augmentation part 35.1789545 magnetization free energy = -0.676265730253E+03 energy without entropy= -0.676265730253E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3959 2 -35.3959 3 -35.1439 4 -35.1439 5 -35.1027 6 -35.1027 7 -35.1027 8 -35.1027 9 -39.2847 10 -39.6479 11 -39.0982 12 -39.0982 13 -38.9460 14 -38.9460 15 -38.9460 16 -38.9460 17 -95.0140 18 -95.0140 19 -95.0140 20 -95.0140 21 -94.8643 22 -94.8643 23 -94.8643 24 -94.8643 25 -93.8553 26 -93.8553 27 -93.5106 28 -93.5106 29 -93.3307 30 -93.3307 31 -93.3307 32 -93.3307 33 -74.4104 34 -74.4104 35 -74.4104 36 -74.4104 37 -74.4802 38 -74.4802 39 -74.4802 40 -74.4802 41 -74.5275 42 -74.5275 43 -74.5275 44 -74.5275 45 -74.6360 46 -74.6360 47 -74.6360 48 -74.6360 49 -74.5556 50 -74.5556 51 -74.5556 52 -74.5556 53 -74.5263 54 -74.5263 55 -74.5263 56 -74.5263 57 -74.5725 58 -74.5725 59 -74.5725 60 -74.5725 61 -74.1670 62 -74.1670 63 -74.1670 64 -74.1670 65 -76.0252 66 -76.0252 67 -75.5814 68 -75.5814 69 -75.2735 70 -75.2735 71 -75.2735 72 -75.2735 73 -74.8306 74 -74.8306 75 -74.8306 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0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.003 0.000 0.010 0.001 0.000 -0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2901449 Edisp (eV): -12.01977 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1124.07852 1124.07852 1124.07852 Ewald -5008.62808 -7739.70950 -7814.40901 -0.00000 -0.00000 341.56278 Hartree 5994.76396 4159.39533 4229.19175 0.00006 0.00001 299.61323 E(xc) -2507.03066 -2512.52345 -2512.17784 0.00009 0.00001 0.59739 Local -9172.18514 -4818.52580 -4788.69127 0.00104 -0.00001 -656.58765 n-local -685.75278 -690.92822 -694.70293 0.00161 -0.00285 -1.04183 augment 154.28976 167.32643 164.56739 0.00056 0.00018 1.81738 Kinetic 10114.11631 10324.71573 10306.87199 0.06567 0.00264 14.13832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.07892 -13.30946 -13.99528 -0.00000 0.00000 0.33165 ------------------------------------------------------------------------------------- Total 0.57298 0.51957 0.73334 0.00000 0.00000 0.43128 in kB 0.59761 0.54191 0.76487 0.00000 0.00000 0.44982 external pressure = 0.63 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1536.13 direct lattice vectors reciprocal lattice vectors 19.517535575 0.000000000 -0.094881815 0.051258245 -0.060222843 0.004580564 9.758767788 8.302497503 -0.047440908 0.000000000 0.120445685 0.000000000 -0.847497973 0.000000000 9.483823711 0.000512818 0.000000000 0.105488529 length of vectors 19.517766201 12.812777379 9.521615671 0.079216034 0.120445685 0.105489775 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.24367 -0.00000 3.94736 -0.025643 -0.000000 -0.002287 5.42637 -0.00000 5.44158 0.025643 -0.000000 0.002287 2.98982 -0.00000 8.84868 -0.008818 -0.000000 0.003232 15.68022 -0.00000 0.54027 0.008818 -0.000000 -0.003232 22.57192 5.09612 7.93206 0.019657 0.008412 -0.028742 15.61566 5.09612 1.36200 -0.019657 0.008412 0.028742 5.85689 3.20638 1.40944 -0.019657 -0.008412 0.028742 12.81315 3.20638 7.97950 0.019657 -0.008412 -0.028742 9.33502 -0.00000 4.69447 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.45563 4.15125 4.71819 0.000000 -0.000000 0.000000 14.21440 4.15125 4.67075 0.000000 -0.000000 0.000000 19.29733 4.13476 2.26763 0.018616 0.058489 -0.022684 18.89024 4.13476 7.02643 -0.018616 0.058489 0.022684 9.13147 4.16774 7.07387 -0.018616 -0.058489 0.022684 9.53857 4.16774 2.31507 0.018616 -0.058489 -0.022684 20.98773 5.54775 4.80102 0.016886 -0.043288 0.043421 17.19984 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-0.013410 20.57063 4.50925 3.84747 -0.020332 -0.062345 0.017805 17.61694 4.50925 5.44659 0.020332 -0.062345 -0.017805 7.85817 3.79325 5.49403 0.020332 0.062345 -0.017805 10.81187 3.79325 3.89491 -0.020332 0.062345 0.017805 20.42888 5.27060 6.14908 -0.059161 -0.059867 0.027345 17.75869 5.27060 3.14498 0.059161 -0.059867 -0.027345 7.99993 3.03190 3.19242 0.059161 0.059867 -0.027345 10.67011 3.03190 6.19653 -0.059161 0.059867 0.027345 20.56066 6.90310 4.34046 -0.046699 -0.007449 -0.005562 17.62691 6.90310 4.95360 0.046699 -0.007449 0.005562 7.86814 1.39940 5.00104 0.046699 0.007449 0.005562 10.80190 1.39940 4.38790 -0.046699 0.007449 -0.005562 20.08582 1.41007 9.08885 -0.023438 0.027103 -0.014090 18.10175 1.41007 0.20521 0.023438 0.027103 0.014090 8.34298 6.89242 0.25265 0.023438 -0.027103 0.014090 10.32705 6.89242 9.13629 -0.023438 -0.027103 -0.014090 20.91851 3.05051 1.42184 -0.021083 0.014753 0.014095 17.26906 3.05051 7.87222 0.021083 0.014753 -0.014095 7.51029 5.25198 7.91966 0.021083 -0.014753 -0.014095 11.15975 5.25198 1.46928 -0.021083 -0.014753 0.014095 22.47737 5.58297 4.90148 0.094985 -0.040650 -0.002619 15.71021 5.58297 4.39258 -0.094985 -0.040650 0.002619 5.95144 2.71953 4.44002 -0.094985 0.040650 0.002619 12.71860 2.71953 4.94893 0.094985 0.040650 -0.002619 3.39807 2.70609 0.16339 0.047838 0.023979 -0.017448 15.27197 2.70609 9.22555 -0.047838 0.023979 0.017448 25.03074 5.59640 9.17811 -0.047838 -0.023979 0.017448 13.15684 5.59640 0.11595 0.047838 -0.023979 -0.017448 0.65035 -0.00000 2.18841 0.026476 -0.000000 0.025649 18.01968 -0.00000 7.20053 -0.026476 -0.000000 -0.025649 9.62761 -0.00000 6.77094 0.140193 -0.000000 0.049031 9.04243 -0.00000 2.61800 -0.140193 -0.000000 -0.049031 3.57591 2.90561 6.17086 -0.011560 -0.049730 -0.030868 15.09412 2.90561 3.21809 0.011560 -0.049730 0.030868 24.85289 5.39689 3.17064 0.011560 0.049730 0.030868 13.33468 5.39689 6.12342 -0.011560 0.049730 -0.030868 19.86943 5.93994 1.47817 -0.032856 -0.010844 -0.073241 18.31814 5.93994 7.81589 0.032856 -0.010844 0.073241 8.55937 2.36256 7.86333 0.032856 0.010844 0.073241 10.11067 2.36256 1.52561 -0.032856 0.010844 -0.073241 19.29980 2.28523 6.24435 0.025160 -0.064629 -0.013079 18.88777 2.28523 3.04971 -0.025160 -0.064629 0.013079 9.12900 6.01727 3.09715 -0.025160 0.064629 0.013079 9.54103 6.01727 6.29179 0.025160 0.064629 -0.013079 3.53648 3.08872 3.22487 0.037780 -0.019214 0.037847 15.13356 3.08872 6.16407 -0.037780 -0.019214 -0.037847 24.89233 5.21377 6.11663 -0.037780 0.019214 -0.037847 13.29524 5.21377 3.17743 0.037780 0.019214 0.037847 11.97131 -0.00000 7.92331 0.014581 -0.000000 0.003435 6.69873 -0.00000 1.46563 -0.014581 -0.000000 -0.003435 1.63869 -0.00000 2.28174 0.055549 -0.000000 -0.064532 17.03135 -0.00000 7.10720 -0.055549 -0.000000 0.064532 0.32173 -0.00000 3.11104 0.073579 -0.000000 -0.043559 18.34831 -0.00000 6.27790 -0.073579 -0.000000 0.043559 10.55180 -0.00000 7.18429 -0.046584 -0.000000 -0.041297 8.11824 -0.00000 2.20465 0.046584 -0.000000 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0.036831 -0.024715 -0.060398 18.02402 1.86147 3.23173 -0.036831 -0.024715 0.060398 8.26525 6.44102 3.27917 -0.036831 0.024715 0.060398 10.40478 6.44102 6.10977 0.036831 0.024715 -0.060398 18.86630 1.70313 6.90800 0.057810 0.039845 -0.027498 19.32127 1.70313 2.38606 -0.057810 0.039845 0.027498 9.56250 6.59936 2.43350 -0.057810 -0.039845 0.027498 9.10753 6.59936 6.95544 0.057810 -0.039845 -0.027498 3.66971 2.11363 3.15688 -0.012405 0.000630 -0.026841 15.00033 2.11363 6.23206 0.012405 0.000630 0.026841 24.75910 6.18887 6.18462 0.012405 -0.000630 0.026841 13.42848 6.18887 3.10944 -0.012405 -0.000630 -0.026841 22.21483 3.26319 2.63344 0.004157 0.006493 -0.015900 15.97274 3.26319 6.66062 -0.004157 0.006493 0.015900 6.21397 5.03931 6.70806 -0.004157 -0.006493 0.015900 12.45607 5.03931 2.68088 0.004157 -0.006493 -0.015900 12.89773 -0.00000 7.56877 0.002688 -0.000000 0.006706 5.77231 -0.00000 1.82017 -0.002688 -0.000000 -0.006706 12.01003 -0.00000 8.90429 -0.011355 -0.000000 -0.027010 6.66001 -0.00000 0.48466 0.011355 -0.000000 0.027010 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2855043843 eV energy without entropy= -688.2855043843 energy(sigma->0) = -688.28550438 d Force = 0.1057733E-01[ 0.669E-02, 0.145E-01] d Energy = 0.1023889E-01 0.338E-03 d Force =-0.2381189E+01[-0.233E+01,-0.243E+01] d Ewald =-0.8306652E-01-0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010239 1 .order -0.010238 -0.014202 -0.006275 (g-gl).g = 0.490E-01 g.g = 0.438E-01 gl.gl = 0.490E-01 g(Force) = 0.437E-01 g(Stress)= 0.111E-03 ortho =-0.492E-03 gamma = 1.00156 trial = 0.32799 opt step = 0.58759 (harmonic = 0.58759) maximal distance =0.01587846 next E = -688.287987 (d E = -0.01272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6204088E-02 (-0.2065689E+00) number of electron 560.0000049 magnetization augmentation part 35.1739793 magnetization free energy = -0.676259522270E+03 energy without entropy= -0.676259522270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2829493E-02 (-0.4491985E-02) number of electron 560.0000050 magnetization augmentation part 35.1817316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 1.0970 free energy = -0.676262351763E+03 energy without entropy= -0.676262351763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5672264E-03 (-0.1513034E-03) number of electron 560.0000050 magnetization augmentation part 35.1853224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 1.0685 1.6039 free energy = -0.676261784537E+03 energy without entropy= -0.676261784537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1309479E-03 (-0.6501454E-04) number of electron 560.0000050 magnetization augmentation part 35.1848001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.1763 1.0421 1.0421 free energy = -0.676261653589E+03 energy without entropy= -0.676261653589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1011603E-04 (-0.1054195E-04) number of electron 560.0000050 magnetization augmentation part 35.1839532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.3805 1.1228 1.1228 0.8469 free energy = -0.676261643473E+03 energy without entropy= -0.676261643473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2441913E-05 (-0.2454693E-05) number of electron 560.0000050 magnetization augmentation part 35.1839532 magnetization free energy = -0.676261645915E+03 energy without entropy= -0.676261645915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3884 2 -35.3884 3 -35.1400 4 -35.1400 5 -35.0979 6 -35.0979 7 -35.0979 8 -35.0979 9 -39.2750 10 -39.6551 11 -39.0877 12 -39.0877 13 -38.9525 14 -38.9525 15 -38.9525 16 -38.9525 17 -95.0137 18 -95.0137 19 -95.0137 20 -95.0137 21 -94.8652 22 -94.8652 23 -94.8652 24 -94.8652 25 -93.8556 26 -93.8556 27 -93.5110 28 -93.5110 29 -93.3228 30 -93.3228 31 -93.3228 32 -93.3228 33 -74.4325 34 -74.4325 35 -74.4325 36 -74.4325 37 -74.4913 38 -74.4913 39 -74.4913 40 -74.4913 41 -74.5360 42 -74.5360 43 -74.5360 44 -74.5360 45 -74.6357 46 -74.6357 47 -74.6357 48 -74.6357 49 -74.5651 50 -74.5651 51 -74.5651 52 -74.5651 53 -74.5199 54 -74.5199 55 -74.5199 56 -74.5199 57 -74.5543 58 -74.5543 59 -74.5543 60 -74.5543 61 -74.1505 62 -74.1505 63 -74.1505 64 -74.1505 65 -76.0198 66 -76.0198 67 -75.5700 68 -75.5700 69 -75.2717 70 -75.2717 71 -75.2717 72 -75.2717 73 -74.8304 74 -74.8304 75 -74.8304 76 -74.8304 77 -75.1970 78 -75.1970 79 -75.1970 80 -75.1970 81 -75.1042 82 -75.1042 83 -75.1042 84 -75.1042 85 -75.2893 86 -75.2893 87 -39.1448 88 -39.1448 89 -39.8345 90 -39.8345 91 -38.3622 92 -38.3622 93 -39.7057 94 -39.7057 95 -38.3673 96 -38.3673 97 -38.3673 98 -38.3673 99 -38.9344 100 -38.9344 101 -38.9344 102 -38.9344 103 -38.1599 104 -38.1599 105 -38.1599 106 -38.1599 107 -38.7197 108 -38.7197 109 -38.7197 110 -38.7197 111 -38.8815 112 -38.8815 113 -38.8815 114 -38.8815 115 -38.8878 116 -38.8878 117 -38.8878 118 -38.8878 119 -38.6807 120 -38.6807 121 -38.6807 122 -38.6807 123 -38.3465 124 -38.3465 125 -38.3465 126 -38.3465 127 -38.7731 128 -38.7731 129 -38.9335 130 -38.9335 E-fermi : -0.3195 XC(G=0): -8.5089 alpha+bet : -7.6718 Fermi energy: -0.3194988220 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1094 2.00000 2 -28.1094 2.00000 3 -27.8745 2.00000 4 -27.8744 2.00000 5 -27.8276 2.00000 6 -27.8275 2.00000 7 -27.8204 2.00000 8 -27.8204 2.00000 9 -23.4622 2.00000 10 -23.4521 2.00000 11 -23.3963 2.00000 12 -23.3929 2.00000 13 -23.2890 2.00000 14 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2879843883 eV energy without entropy= -688.2879843883 energy(sigma->0) = -688.28798439 d Force = 0.2857573E-02[ 0.423E-03, 0.529E-02] d Energy = 0.2480004E-02 0.378E-03 d Force =-0.1807754E+01[-0.177E+01,-0.184E+01] d Ewald = 0.1485200E-01-0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3921511E-02 (-0.3943838E+00) number of electron 560.0000049 magnetization augmentation part 35.1812223 magnetization free energy = -0.676265564984E+03 energy without entropy= -0.676265564984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6632005E-02 (-0.8648940E-02) number of electron 560.0000049 magnetization augmentation part 35.1803633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.676272196989E+03 energy without entropy= -0.676272196989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8613015E-03 (-0.2183374E-03) number of electron 560.0000049 magnetization augmentation part 35.1783098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 1.0012 2.0583 free energy = -0.676271335687E+03 energy without entropy= -0.676271335687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2234112E-03 (-0.1718822E-03) number of electron 560.0000049 magnetization augmentation part 35.1778507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 2.3093 0.9713 0.9713 free energy = -0.676271112276E+03 energy without entropy= -0.676271112276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9124342E-05 (-0.2723062E-04) number of electron 560.0000049 magnetization augmentation part 35.1781167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.4708 0.8545 1.1034 1.1034 free energy = -0.676271103152E+03 energy without entropy= -0.676271103152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1888468E-05 (-0.8676488E-05) number of electron 560.0000049 magnetization augmentation part 35.1781167 magnetization free energy = -0.676271105040E+03 energy without entropy= -0.676271105040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3915 2 -35.3915 3 -35.1433 4 -35.1433 5 -35.0989 6 -35.0989 7 -35.0989 8 -35.0989 9 -39.2727 10 -39.6569 11 -39.0884 12 -39.0884 13 -38.9492 14 -38.9492 15 -38.9492 16 -38.9492 17 -95.0223 18 -95.0223 19 -95.0223 20 -95.0223 21 -94.8698 22 -94.8698 23 -94.8698 24 -94.8698 25 -93.8608 26 -93.8608 27 -93.5093 28 -93.5093 29 -93.3219 30 -93.3219 31 -93.3219 32 -93.3219 33 -74.4233 34 -74.4233 35 -74.4233 36 -74.4233 37 -74.4939 38 -74.4939 39 -74.4939 40 -74.4939 41 -74.5368 42 -74.5368 43 -74.5368 44 -74.5368 45 -74.6404 46 -74.6404 47 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-38.7642 129 -38.9293 130 -38.9293 E-fermi : -0.3268 XC(G=0): -8.5088 alpha+bet : -7.6713 Fermi energy: -0.3268174372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.8778 2.00000 4 -27.8776 2.00000 5 -27.8287 2.00000 6 -27.8286 2.00000 7 -27.8215 2.00000 8 -27.8215 2.00000 9 -23.4503 2.00000 10 -23.4402 2.00000 11 -23.3844 2.00000 12 -23.3811 2.00000 13 -23.2843 2.00000 14 -23.2772 2.00000 15 -23.2227 2.00000 16 -23.2171 2.00000 17 -20.7343 2.00000 18 -20.7259 2.00000 19 -20.4276 2.00000 20 -20.4118 2.00000 21 -19.9787 2.00000 22 -19.9757 2.00000 23 -19.9755 2.00000 24 -19.9608 2.00000 25 -19.9042 2.00000 26 -19.8966 2.00000 27 -19.8813 2.00000 28 -19.8717 2.00000 29 -19.8161 2.00000 30 -19.8153 2.00000 31 -19.7755 2.00000 32 -19.7703 2.00000 33 -19.7350 2.00000 34 -19.7292 2.00000 35 -19.6165 2.00000 36 -19.6095 2.00000 37 -19.5148 2.00000 38 -19.5120 2.00000 39 -19.3085 2.00000 40 -19.2674 2.00000 41 -19.2425 2.00000 42 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----------------------------------------------------------------------------------------------- -.472E-10 -.107E-09 -.323E-09 0.725E-12 -.122E-12 -.711E-13 0.115E-13 0.133E-13 0.355E-14 0.126E-10 0.170E-10 0.754E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24121 -0.00000 3.94378 -0.028167 0.000000 -0.002252 5.42098 -0.00000 5.44358 0.028167 0.000000 0.002252 2.98412 -0.00000 8.85343 -0.007979 0.000000 0.001715 15.67808 -0.00000 0.53393 0.007979 0.000000 -0.001715 22.56651 5.09331 7.92646 0.019443 0.009650 -0.027328 15.61020 5.09331 1.35574 -0.019443 0.009650 0.027328 5.85294 3.20125 1.40832 -0.019443 -0.009650 0.027328 12.80925 3.20125 7.97904 0.019443 -0.009650 -0.027328 9.33110 -0.00000 4.69368 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45247 4.14728 4.71997 -0.000000 0.000000 -0.000000 14.20973 4.14728 4.66739 -0.000000 0.000000 -0.000000 19.29529 4.12837 2.26113 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0.027106 8.34328 6.88512 0.24639 0.034590 -0.050776 0.027106 10.31891 6.88512 9.14096 -0.034590 -0.050776 -0.027106 20.91582 3.05431 1.40956 -0.037133 0.008584 -0.003591 17.26089 3.05431 7.87264 0.037133 0.008584 0.003591 7.50363 5.24025 7.92522 0.037133 -0.008584 0.003591 11.15856 5.24025 1.46213 -0.037133 -0.008584 -0.003591 22.47195 5.57858 4.89724 0.028669 -0.063567 -0.026253 15.70475 5.57858 4.38497 -0.028669 -0.063567 0.026253 5.94750 2.71598 4.43754 -0.028669 0.063567 0.026253 12.71470 2.71598 4.94981 0.028669 0.063567 -0.026253 3.39513 2.70469 0.16202 0.074067 0.036693 -0.037251 15.26707 2.70469 9.22533 -0.074067 0.036693 0.037251 25.02432 5.58988 9.17276 -0.074067 -0.036693 0.037251 13.15238 5.58988 0.10944 0.074067 -0.036693 -0.037251 0.65359 -0.00000 2.19355 0.102672 0.000000 -0.030884 18.00860 -0.00000 7.19381 -0.102672 0.000000 0.030884 9.63023 -0.00000 6.76750 0.005709 0.000000 0.019076 9.03197 -0.00000 2.61986 -0.005709 0.000000 -0.019076 3.57144 2.90311 6.17109 0.022167 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19.65992 6.51424 2.23948 0.061139 -0.021655 -0.010506 18.51679 6.51424 7.04272 -0.061139 -0.021655 0.010506 8.75953 1.78033 7.09530 -0.061139 0.021655 0.010506 9.90266 1.78033 2.29206 0.061139 0.021655 -0.010506 20.15657 1.86007 6.04848 0.033830 -0.037891 -0.051767 18.02014 1.86007 3.23372 -0.033830 -0.037891 0.051767 8.26288 6.43450 3.28630 -0.033830 0.037891 0.051767 10.39931 6.43450 6.10105 0.033830 0.037891 -0.051767 18.87371 1.69311 6.91583 0.033381 -0.012698 0.012731 19.30300 1.69311 2.36638 -0.033381 -0.012698 -0.012731 9.54574 6.60146 2.41895 -0.033381 0.012698 -0.012731 9.11645 6.60146 6.96840 0.033381 0.012698 0.012731 3.67144 2.10718 3.15957 -0.028758 0.016217 -0.034745 14.99076 2.10718 6.22779 0.028758 0.016217 0.034745 24.74802 6.18738 6.17521 0.028758 -0.016217 0.034745 13.42869 6.18738 3.10699 -0.028758 -0.016217 -0.034745 22.21029 3.25763 2.62306 0.050681 -0.018959 0.006137 15.96642 3.25763 6.65914 -0.050681 -0.018959 -0.006137 6.20916 5.03694 6.71172 -0.050681 0.018959 -0.006137 12.45303 5.03694 2.67563 0.050681 0.018959 0.006137 12.89543 -0.00000 7.56840 0.013017 0.000000 0.031446 5.76677 -0.00000 1.81896 -0.013017 0.000000 -0.031446 12.00268 -0.00000 8.90423 0.018448 0.000000 -0.003631 6.65951 -0.00000 0.48312 -0.018448 0.000000 0.003631 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3003426735 eV energy without entropy= -688.3003426735 energy(sigma->0) = -688.30034267 d Force = 0.1230035E-01[ 0.876E-02, 0.158E-01] d Energy = 0.1235829E-01-0.579E-04 d Force = 0.6560232E+01[ 0.660E+01, 0.652E+01] d Ewald = 0.5795560E+01 0.765E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012358 1 .order -0.012333 -0.015875 -0.008790 (g-gl).g = 0.380E-01 g.g = 0.418E-01 gl.gl = 0.438E-01 g(Force) = 0.403E-01 g(Stress)= 0.149E-02 ortho = 0.106E-04 gamma = 0.86718 trial = 0.37991 opt step = 0.85121 (harmonic = 0.85121) maximal distance =0.02300281 next E = -688.305769 (d E = -0.01778) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6716081E-02 (-0.6062459E+00) number of electron 560.0000046 magnetization augmentation part 35.1749866 magnetization free energy = -0.676264387071E+03 energy without entropy= -0.676264387071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1018756E-01 (-0.1327898E-01) number of electron 560.0000046 magnetization augmentation part 35.1741062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.676274574627E+03 energy without entropy= -0.676274574627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1314137E-02 (-0.3366109E-03) number of electron 560.0000046 magnetization augmentation part 35.1714577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 1.0018 2.0521 free energy = -0.676273260490E+03 energy without entropy= -0.676273260490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3484582E-03 (-0.2595287E-03) number of electron 560.0000046 magnetization augmentation part 35.1708434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.3153 0.9699 0.9699 free energy = -0.676272912032E+03 energy without entropy= -0.676272912032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1325763E-04 (-0.4137467E-04) number of electron 560.0000046 magnetization augmentation part 35.1711532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.4711 0.8545 1.1008 1.1008 free energy = -0.676272898775E+03 energy without entropy= -0.676272898775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2402965E-05 (-0.1324269E-04) number of electron 560.0000046 magnetization augmentation part 35.1714936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.4507 1.1193 1.1193 1.0298 1.0298 free energy = -0.676272901178E+03 energy without entropy= -0.676272901178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4001653E-05 (-0.1444858E-05) number of electron 560.0000046 magnetization augmentation part 35.1714936 magnetization free energy = -0.676272897176E+03 energy without entropy= -0.676272897176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3974 2 -35.3974 3 -35.1485 4 -35.1485 5 -35.1016 6 -35.1016 7 -35.1016 8 -35.1016 9 -39.2698 10 -39.6571 11 -39.0911 12 -39.0911 13 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-38.3910 97 -38.3910 98 -38.3910 99 -38.9885 100 -38.9885 101 -38.9885 102 -38.9885 103 -38.1330 104 -38.1331 105 -38.1330 106 -38.1331 107 -38.6902 108 -38.6902 109 -38.6902 110 -38.6902 111 -38.8730 112 -38.8731 113 -38.8730 114 -38.8731 115 -38.9040 116 -38.9040 117 -38.9040 118 -38.9040 119 -38.6896 120 -38.6896 121 -38.6896 122 -38.6896 123 -38.3080 124 -38.3080 125 -38.3080 126 -38.3080 127 -38.7540 128 -38.7540 129 -38.9245 130 -38.9245 E-fermi : -0.3377 XC(G=0): -8.5087 alpha+bet : -7.6707 Fermi energy: -0.3377161887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1181 2.00000 2 -28.1181 2.00000 3 -27.8828 2.00000 4 -27.8827 2.00000 5 -27.8314 2.00000 6 -27.8313 2.00000 7 -27.8242 2.00000 8 -27.8242 2.00000 9 -23.4355 2.00000 10 -23.4253 2.00000 11 -23.3696 2.00000 12 -23.3662 2.00000 13 -23.2779 2.00000 14 -23.2709 2.00000 15 -23.2166 2.00000 16 -23.2110 2.00000 17 -20.7207 2.00000 18 -20.7123 2.00000 19 -20.4335 2.00000 20 -20.4177 2.00000 21 -19.9917 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3.67280 2.10317 3.16156 -0.033089 -0.001859 -0.038290 14.98584 2.10317 6.22632 0.033089 -0.001859 0.038290 24.74285 6.18645 6.17054 0.033089 0.001859 0.038290 13.42981 6.18645 3.10577 -0.033089 0.001859 -0.038290 22.20903 3.25398 2.61668 0.115248 -0.040844 0.045322 15.96363 3.25398 6.65963 -0.115248 -0.040844 -0.045322 6.20662 5.03564 6.71542 -0.115248 0.040844 -0.045322 12.45202 5.03564 2.67246 0.115248 0.040844 0.045322 12.89530 -0.00000 7.56953 0.013708 0.000000 0.050622 5.76334 -0.00000 1.81835 -0.013708 0.000000 -0.050622 11.99894 -0.00000 8.90542 0.036954 0.000000 0.004156 6.65970 -0.00000 0.48246 -0.036954 0.000000 -0.004156 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3057469419 eV energy without entropy= -688.3057469419 energy(sigma->0) = -688.30574694 d Force = 0.5326930E-02[-0.212E-03, 0.109E-01] d Energy = 0.5404268E-02-0.773E-04 d Force = 0.8242929E+01[ 0.830E+01, 0.818E+01] d Ewald = 0.7311467E+01 0.931E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5613112E-02 (-0.2126419E+00) number of electron 560.0000045 magnetization augmentation part 35.1707585 magnetization free energy = -0.676278514289E+03 energy without entropy= -0.676278514289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3660380E-02 (-0.4677058E-02) number of electron 560.0000045 magnetization augmentation part 35.1678804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 0.9824 free energy = -0.676282174670E+03 energy without entropy= -0.676282174670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3832472E-03 (-0.1141434E-03) number of electron 560.0000045 magnetization augmentation part 35.1676256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 1.0582 1.6588 free energy = -0.676281791422E+03 energy without entropy= -0.676281791422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1101290E-03 (-0.6761478E-04) number of electron 560.0000045 magnetization augmentation part 35.1680683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.1481 1.0081 1.0081 free energy = -0.676281681293E+03 energy without entropy= -0.676281681293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2646346E-05 (-0.9708431E-05) number of electron 560.0000045 magnetization augmentation part 35.1680683 magnetization free energy = -0.676281678647E+03 energy without entropy= -0.676281678647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4014 2 -35.4014 3 -35.1504 4 -35.1504 5 -35.1009 6 -35.1009 7 -35.1009 8 -35.1009 9 -39.2667 10 -39.6641 11 -39.0885 12 -39.0885 13 -38.9465 14 -38.9465 15 -38.9465 16 -38.9465 17 -95.0340 18 -95.0340 19 -95.0340 20 -95.0340 21 -94.8773 22 -94.8773 23 -94.8773 24 -94.8773 25 -93.8730 26 -93.8730 27 -93.5123 28 -93.5123 29 -93.3209 30 -93.3209 31 -93.3209 32 -93.3209 33 -74.4135 34 -74.4135 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15.30655 6.48560 8.06751 -0.054214 -0.007505 0.035301 5.54874 1.80069 8.12517 -0.054214 0.007505 0.035301 13.10963 1.80069 1.26293 0.054214 0.007505 -0.035301 20.12084 3.80487 8.59144 0.041464 -0.081878 0.088952 18.05315 3.80487 0.68134 -0.041464 -0.081878 -0.088952 8.29534 4.48143 0.73900 -0.041464 0.081878 -0.088952 10.36303 4.48143 8.64910 0.041464 0.081878 0.088952 20.56337 4.48412 3.84111 0.052555 0.086673 0.109483 17.61062 4.48412 5.43168 -0.052555 0.086673 -0.109483 7.85281 3.80218 5.48933 -0.052555 -0.086673 -0.109483 10.80556 3.80218 3.89876 0.052555 -0.086673 0.109483 20.42131 5.25159 6.14249 -0.015011 -0.027666 -0.075210 17.75269 5.25159 3.13029 0.015011 -0.027666 0.075210 7.99488 3.03471 3.18795 0.015011 0.027666 0.075210 10.66349 3.03471 6.20015 -0.015011 0.027666 -0.075210 20.55115 6.88637 4.32943 -0.013052 -0.148788 -0.005262 17.62284 6.88637 4.94335 0.013052 -0.148788 0.005262 7.86503 1.39992 5.00101 0.013052 0.148788 0.005262 10.79334 1.39992 4.38709 -0.013052 0.148788 -0.005262 20.06968 1.40990 9.08970 -0.003891 0.094106 -0.013579 18.10431 1.40990 0.18308 0.003891 0.094106 0.013579 8.34650 6.87640 0.24074 0.003891 -0.094106 0.013579 10.31187 6.87640 9.14736 -0.003891 -0.094106 -0.013579 20.91675 3.05896 1.39738 -0.017594 -0.002834 -0.003371 17.25725 3.05896 7.87540 0.017594 -0.002834 0.003371 7.49943 5.22734 7.93306 0.017594 0.002834 0.003371 11.15894 5.22734 1.45504 -0.017594 0.002834 -0.003371 22.47232 5.57254 4.89404 -0.032734 -0.064842 -0.035099 15.70167 5.57254 4.37874 0.032734 -0.064842 0.035099 5.94386 2.71376 4.43640 0.032734 0.064842 0.035099 12.71451 2.71376 4.95170 -0.032734 0.064842 -0.035099 3.39427 2.70419 0.15982 0.078826 0.044017 -0.036877 15.26410 2.70419 9.22828 -0.078826 0.044017 0.036877 25.02191 5.58211 9.17062 -0.078826 -0.044017 0.036877 13.15208 5.58211 0.10216 0.078826 -0.044017 -0.036877 0.65982 -0.00000 2.19916 0.096172 -0.000000 -0.079756 17.99855 -0.00000 7.18894 -0.096172 -0.000000 0.079756 9.63642 -0.00000 6.76604 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-0.031753 -0.006647 7.57208 2.24756 8.02660 0.026010 0.031753 -0.006647 11.08630 2.24756 1.36150 -0.026010 0.031753 0.006647 19.67746 6.50645 2.24446 0.038594 -0.044897 -0.040842 18.49654 6.50645 7.02832 -0.038594 -0.044897 0.040842 8.73873 1.77985 7.08598 -0.038594 0.044897 0.040842 9.91965 1.77985 2.30212 0.038594 0.044897 -0.040842 20.15467 1.85773 6.03392 0.011833 -0.041411 -0.035246 18.01932 1.85773 3.23886 -0.011833 -0.041411 0.035246 8.26151 6.42856 3.29652 -0.011833 0.041411 0.035246 10.39686 6.42856 6.09158 0.011833 0.041411 -0.035246 18.88759 1.68197 6.92685 0.045879 -0.019683 0.000378 19.28640 1.68197 2.34593 -0.045879 -0.019683 -0.000378 9.52859 6.60433 2.40359 -0.045879 0.019683 -0.000378 9.12978 6.60433 6.98451 0.045879 0.019683 0.000378 3.67370 2.10066 3.16237 -0.036283 0.006027 -0.038605 14.98467 2.10066 6.22573 0.036283 0.006027 0.038605 24.74249 6.18564 6.16807 0.036283 -0.006027 0.038605 13.43151 6.18564 3.10472 -0.036283 -0.006027 -0.038605 22.21146 3.25130 2.61330 0.098017 -0.037518 0.036610 15.96253 3.25130 6.65948 -0.098017 -0.037518 -0.036610 6.20472 5.03500 6.71714 -0.098017 0.037518 -0.036610 12.45365 5.03500 2.67096 0.098017 0.037518 0.036610 12.89663 -0.00000 7.57056 0.009701 -0.000000 0.055067 5.76174 -0.00000 1.81753 -0.009701 -0.000000 -0.055067 11.99823 -0.00000 8.90605 0.040364 -0.000000 -0.004082 6.66014 -0.00000 0.48205 -0.040364 -0.000000 0.004082 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3161051265 eV energy without entropy= -688.3161051265 energy(sigma->0) = -688.31610513 d Force = 0.1014114E-01[ 0.900E-02, 0.113E-01] d Energy = 0.1035818E-01-0.217E-03 d Force = 0.1327423E+01[ 0.135E+01, 0.130E+01] d Ewald = 0.7759842E+00 0.551E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010358 1 .order -0.010388 -0.011521 -0.009254 (g-gl).g = 0.653E-01 g.g = 0.641E-01 gl.gl = 0.418E-01 g(Force) = 0.632E-01 g(Stress)= 0.976E-03 ortho =-0.237E-03 gamma = 1.56290 trial = 0.18065 opt step = 0.72258 (harmonic = 0.91797) maximal distance =0.03208072 next E = -688.335020 (d E = -0.02927) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1616134E-01 (-0.1908494E+01) number of electron 560.0000040 magnetization augmentation part 35.1661425 magnetization free energy = -0.676265519950E+03 energy without entropy= -0.676265519950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3285493E-01 (-0.4177524E-01) number of electron 560.0000040 magnetization augmentation part 35.1583853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 0.9795 free energy = -0.676298374883E+03 energy without entropy= -0.676298374883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3420371E-02 (-0.1000829E-02) number of electron 560.0000040 magnetization augmentation part 35.1560463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 1.0671 1.6585 free energy = -0.676294954512E+03 energy without entropy= -0.676294954512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.9779609E-03 (-0.6003865E-03) number of electron 560.0000040 magnetization augmentation part 35.1569727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.1569 1.0167 1.0167 free energy = -0.676293976551E+03 energy without entropy= -0.676293976551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1872446E-04 (-0.8650056E-04) number of electron 560.0000040 magnetization augmentation part 35.1568404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.4450 1.1081 1.1081 0.8468 free energy = -0.676293957827E+03 energy without entropy= -0.676293957827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2158008E-04 (-0.2440769E-04) number of electron 560.0000040 magnetization augmentation part 35.1570448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.4078 1.2082 1.2082 1.0186 1.0186 free energy = -0.676293979407E+03 energy without entropy= -0.676293979407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.7043287E-05 (-0.3077551E-05) number of electron 560.0000040 magnetization augmentation part 35.1570448 magnetization free energy = -0.676293972363E+03 energy without entropy= -0.676293972363E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4132 2 -35.4132 3 -35.1568 4 -35.1568 5 -35.0975 6 -35.0975 7 -35.0975 8 -35.0975 9 -39.2560 10 -39.6880 11 -39.0781 12 -39.0781 13 -38.9564 14 -38.9564 15 -38.9564 16 -38.9564 17 -95.0382 18 -95.0382 19 -95.0382 20 -95.0382 21 -94.8860 22 -94.8860 23 -94.8860 24 -94.8860 25 -93.8878 26 -93.8878 27 -93.5276 28 -93.5276 29 -93.3181 30 -93.3181 31 -93.3181 32 -93.3181 33 -74.4266 34 -74.4266 35 -74.4266 36 -74.4266 37 -74.5040 38 -74.5040 39 -74.5040 40 -74.5040 41 -74.5280 42 -74.5280 43 -74.5280 44 -74.5280 45 -74.6477 46 -74.6477 47 -74.6477 48 -74.6477 49 -74.5762 50 -74.5762 51 -74.5762 52 -74.5762 53 -74.5481 54 -74.5481 55 -74.5481 56 -74.5481 57 -74.6036 58 -74.6036 59 -74.6036 60 -74.6036 61 -74.1742 62 -74.1742 63 -74.1742 64 -74.1742 65 -75.9678 66 -75.9678 67 -75.4875 68 -75.4875 69 -75.2858 70 -75.2858 71 -75.2858 72 -75.2858 73 -74.8384 74 -74.8384 75 -74.8384 76 -74.8384 77 -75.1828 78 -75.1828 79 -75.1828 80 -75.1828 81 -75.1021 82 -75.1021 83 -75.1021 84 -75.1021 85 -75.2564 86 -75.2564 87 -39.1447 88 -39.1447 89 -39.7559 90 -39.7559 91 -38.3595 92 -38.3595 93 -39.6729 94 -39.6729 95 -38.3974 96 -38.3973 97 -38.3974 98 -38.3973 99 -38.9280 100 -38.9280 101 -38.9280 102 -38.9280 103 -38.1241 104 -38.1241 105 -38.1241 106 -38.1241 107 -38.7028 108 -38.7028 109 -38.7028 110 -38.7028 111 -38.8696 112 -38.8696 113 -38.8696 114 -38.8696 115 -38.8446 116 -38.8446 117 -38.8446 118 -38.8446 119 -38.6835 120 -38.6836 121 -38.6835 122 -38.6836 123 -38.3383 124 -38.3383 125 -38.3383 126 -38.3383 127 -38.7405 128 -38.7405 129 -38.9141 130 -38.9141 E-fermi : -0.3363 XC(G=0): -8.5079 alpha+bet : -7.6683 Fermi energy: -0.3363326147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1332 2.00000 2 -28.1332 2.00000 3 -27.8907 2.00000 4 -27.8906 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8202 2.00000 8 -27.8202 2.00000 9 -23.4327 2.00000 10 -23.4227 2.00000 11 -23.3669 2.00000 12 -23.3637 2.00000 13 -23.2746 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6.25000 -0.014280 -0.013864 0.024113 18.88377 2.25573 3.01219 0.014280 -0.013864 -0.024113 9.12355 6.02060 3.07548 0.014280 0.013864 -0.024113 9.53402 6.02060 6.31329 -0.014280 0.013864 0.024113 3.53406 3.06744 3.23357 -0.005096 0.016509 0.007285 15.12351 3.06744 6.15520 0.005096 0.016509 -0.007285 24.88373 5.20889 6.09191 0.005096 -0.016509 -0.007285 13.29428 5.20889 3.17028 -0.005096 -0.016509 0.007285 11.97306 -0.00000 7.92687 -0.031896 -0.000000 -0.002701 6.68451 -0.00000 1.46189 0.031896 -0.000000 0.002701 1.65879 -0.00000 2.25894 0.117076 -0.000000 -0.045119 16.99877 -0.00000 7.12983 -0.117076 -0.000000 0.045119 0.37887 -0.00000 3.14045 0.103276 -0.000000 -0.105827 18.27870 -0.00000 6.24831 -0.103276 -0.000000 0.105827 10.55708 -0.00000 7.18257 0.190719 -0.000000 -0.057134 8.10049 -0.00000 2.20620 -0.190719 -0.000000 0.057134 9.03171 -0.00000 7.51591 -0.093617 -0.000000 0.118023 9.62585 -0.00000 1.87286 0.093617 -0.000000 -0.118023 4.21247 2.54896 6.85534 0.034648 -0.014979 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-0.001453 0.043522 -0.019852 18.90708 1.66854 6.93979 0.115964 0.070389 -0.122576 19.27093 1.66854 2.32240 -0.115964 0.070389 0.122576 9.51071 6.60779 2.38569 -0.115964 -0.070389 0.122576 9.14686 6.60779 7.00308 0.115964 -0.070389 -0.122576 3.67640 2.09313 3.16482 -0.045774 0.029088 -0.039535 14.98117 2.09313 6.22394 0.045774 0.029088 0.039535 24.74139 6.18320 6.16066 0.045774 -0.029088 0.039535 13.43662 6.18320 3.10154 -0.045774 -0.029088 -0.039535 22.21875 3.24326 2.60317 0.046477 -0.027574 0.010423 15.95926 3.24326 6.65903 -0.046477 -0.027574 -0.010423 6.19904 5.03307 6.72231 -0.046477 0.027574 -0.010423 12.45853 5.03307 2.66646 0.046477 0.027574 0.010423 12.90064 -0.00000 7.57367 -0.003359 -0.000000 0.068657 5.75693 -0.00000 1.81510 0.003359 -0.000000 -0.068657 11.99610 -0.00000 8.90795 0.050774 -0.000000 -0.029997 6.66147 -0.00000 0.48081 -0.050774 -0.000000 0.029997 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3330930954 eV energy without entropy= -688.3330930954 energy(sigma->0) = -688.33309310 d Force = 0.1659007E-01[ 0.618E-02, 0.270E-01] d Energy = 0.1698797E-01-0.398E-03 d Force = 0.4275004E+01[ 0.451E+01, 0.404E+01] d Ewald = 0.2681260E+01 0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3048801E-02 (-0.1705415E+00) number of electron 560.0000038 magnetization augmentation part 35.1557453 magnetization free energy = -0.676290930605E+03 energy without entropy= -0.676290930605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2933459E-02 (-0.3743280E-02) number of electron 560.0000038 magnetization augmentation part 35.1533009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.676293864064E+03 energy without entropy= -0.676293864064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3140303E-03 (-0.9196461E-04) number of electron 560.0000038 magnetization augmentation part 35.1531762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 1.0554 1.6592 free energy = -0.676293550034E+03 energy without entropy= -0.676293550034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8845989E-04 (-0.5383369E-04) number of electron 560.0000038 magnetization augmentation part 35.1535467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.1564 1.0108 1.0108 free energy = -0.676293461574E+03 energy without entropy= -0.676293461574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1983390E-05 (-0.7740923E-05) number of electron 560.0000038 magnetization augmentation part 35.1535467 magnetization free energy = -0.676293459591E+03 energy without entropy= -0.676293459591E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4168 2 -35.4168 3 -35.1589 4 -35.1589 5 -35.0963 6 -35.0963 7 -35.0963 8 -35.0963 9 -39.2522 10 -39.6953 11 -39.0751 12 -39.0751 13 -38.9593 14 -38.9593 15 -38.9593 16 -38.9593 17 -95.0392 18 -95.0392 19 -95.0392 20 -95.0392 21 -94.8888 22 -94.8888 23 -94.8888 24 -94.8888 25 -93.8920 26 -93.8920 27 -93.5327 28 -93.5327 29 -93.3172 30 -93.3172 31 -93.3172 32 -93.3172 33 -74.4310 34 -74.4310 35 -74.4310 36 -74.4310 37 -74.5059 38 -74.5059 39 -74.5059 40 -74.5059 41 -74.5261 42 -74.5261 43 -74.5261 44 -74.5261 45 -74.6466 46 -74.6466 47 -74.6466 48 -74.6466 49 -74.5796 50 -74.5796 51 -74.5796 52 -74.5796 53 -74.5518 54 -74.5518 55 -74.5518 56 -74.5518 57 -74.6075 58 -74.6075 59 -74.6075 60 -74.6075 61 -74.1715 62 -74.1715 63 -74.1715 64 -74.1715 65 -75.9638 66 -75.9638 67 -75.4728 68 -75.4728 69 -75.2857 70 -75.2857 71 -75.2857 72 -75.2857 73 -74.8412 74 -74.8412 75 -74.8412 76 -74.8412 77 -75.1817 78 -75.1817 79 -75.1817 80 -75.1817 81 -75.1025 82 -75.1025 83 -75.1025 84 -75.1025 85 -75.2543 86 -75.2543 87 -39.1524 88 -39.1524 89 -39.7398 90 -39.7398 91 -38.3437 92 -38.3437 93 -39.6670 94 -39.6670 95 -38.3985 96 -38.3985 97 -38.3985 98 -38.3985 99 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-2.0924 2.00000 224 -1.9583 2.00000 225 -1.9320 2.00000 226 -1.9298 2.00000 227 -1.9142 2.00000 228 -1.8936 2.00000 229 -1.8019 2.00000 230 -1.7935 2.00000 231 -1.7576 2.00000 232 -1.7511 2.00000 233 -1.7248 2.00000 234 -1.7014 2.00000 235 -1.6778 2.00000 236 -1.6507 2.00000 237 -1.5831 2.00000 238 -1.5742 2.00000 239 -1.4535 2.00000 240 -1.4490 2.00000 241 -1.4326 2.00000 242 -1.4297 2.00000 243 -1.3550 2.00000 244 -1.3275 2.00000 245 -1.3215 2.00000 246 -1.2605 2.00000 247 -1.2316 2.00000 248 -1.2116 2.00000 249 -1.1940 2.00000 250 -1.1855 2.00000 251 -1.1618 2.00000 252 -1.1318 2.00000 253 -1.1253 2.00000 254 -1.1245 2.00000 255 -1.1000 2.00000 256 -1.0804 2.00000 257 -1.0386 2.00000 258 -1.0340 2.00000 259 -1.0324 2.00000 260 -1.0217 2.00000 261 -1.0113 2.00000 262 -0.9960 2.00000 263 -0.9847 2.00000 264 -0.9625 2.00000 265 -0.9349 2.00000 266 -0.9118 2.00000 267 -0.9075 2.00000 268 -0.9066 2.00000 269 -0.8762 2.00000 270 -0.8632 2.00000 271 -0.8590 2.00000 272 -0.8556 2.00000 273 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0.009087 0.013798 15.12349 3.06519 6.15439 -0.009440 0.009087 -0.013798 24.88443 5.20817 6.08942 -0.009440 -0.009087 -0.013798 13.29477 5.20817 3.16961 0.009440 -0.009087 0.013798 11.97387 -0.00000 7.92725 -0.033131 -0.000000 0.005044 6.68346 -0.00000 1.46172 0.033131 -0.000000 -0.005044 1.66106 -0.00000 2.25606 0.148984 -0.000000 -0.041525 16.99627 -0.00000 7.13290 -0.148984 -0.000000 0.041525 0.38556 -0.00000 3.14386 0.115704 -0.000000 -0.142970 18.27177 -0.00000 6.24511 -0.115704 -0.000000 0.142970 10.55925 -0.00000 7.18250 0.179498 -0.000000 -0.073945 8.09807 -0.00000 2.20647 -0.179498 -0.000000 0.073945 9.03550 -0.00000 7.51558 -0.120812 -0.000000 0.141723 9.62182 -0.00000 1.87338 0.120812 -0.000000 -0.141723 4.21026 2.54845 6.85666 0.039456 -0.012543 0.015150 14.44707 2.54845 2.53231 -0.039456 -0.012543 -0.015150 24.20800 5.72490 2.46734 -0.039456 0.012543 -0.015150 13.97120 5.72490 6.79169 0.039456 0.012543 0.015150 3.00487 2.12988 5.92017 0.083661 0.084657 0.025237 15.65246 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= -688.3339677590 eV energy without entropy= -688.3339677590 energy(sigma->0) = -688.33396776 d Force = 0.8577185E-03[-0.133E-03, 0.185E-02] d Energy = 0.8746636E-03-0.169E-04 d Force = 0.1375242E+01[ 0.140E+01, 0.135E+01] d Ewald = 0.9100186E+00 0.465E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7100974E-03 (-0.4984149E+00) number of electron 560.0000033 magnetization augmentation part 35.1600694 magnetization free energy = -0.676294171671E+03 energy without entropy= -0.676294171671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.8923426E-02 (-0.1124163E-01) number of electron 560.0000033 magnetization augmentation part 35.1612479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.676303095097E+03 energy without entropy= -0.676303095097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9370806E-03 (-0.2582818E-03) number of electron 560.0000033 magnetization augmentation part 35.1649782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 1.0401 1.8745 free energy = -0.676302158016E+03 energy without entropy= -0.676302158016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2708653E-03 (-0.1861545E-03) number of electron 560.0000033 magnetization augmentation part 35.1668137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 2.2851 0.9843 0.9843 free energy = -0.676301887151E+03 energy without entropy= -0.676301887151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5511589E-05 (-0.2746926E-04) number of electron 560.0000033 magnetization augmentation part 35.1655197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.4653 1.1132 1.1132 0.8394 free energy = -0.676301881639E+03 energy without entropy= -0.676301881639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4177018E-05 (-0.9069748E-05) number of electron 560.0000033 magnetization augmentation part 35.1655197 magnetization free energy = -0.676301885816E+03 energy without entropy= -0.676301885816E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4221 2 -35.4221 3 -35.1638 4 -35.1638 5 -35.0988 6 -35.0988 7 -35.0988 8 -35.0988 9 -39.2524 10 -39.7018 11 -39.0672 12 -39.0672 13 -38.9631 14 -38.9631 15 -38.9631 16 -38.9631 17 -95.0342 18 -95.0342 19 -95.0342 20 -95.0342 21 -94.8852 22 -94.8852 23 -94.8852 24 -94.8852 25 -93.9017 26 -93.9017 27 -93.5320 28 -93.5320 29 -93.3163 30 -93.3163 31 -93.3163 32 -93.3163 33 -74.4277 34 -74.4277 35 -74.4277 36 -74.4277 37 -74.4941 38 -74.4941 39 -74.4941 40 -74.4941 41 -74.5365 42 -74.5365 43 -74.5365 44 -74.5365 45 -74.6479 46 -74.6479 47 -74.6479 48 -74.6479 49 -74.5746 50 -74.5746 51 -74.5746 52 -74.5746 53 -74.5400 54 -74.5400 55 -74.5400 56 -74.5400 57 -74.6011 58 -74.6011 59 -74.6011 60 -74.6011 61 -74.1824 62 -74.1824 63 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0.00000 303 7.4895 0.00000 304 7.5561 0.00000 305 7.5987 0.00000 306 7.6312 0.00000 307 7.6596 0.00000 308 7.6965 0.00000 309 7.7348 0.00000 310 7.7565 0.00000 311 7.8065 0.00000 312 7.8491 0.00000 313 7.8584 0.00000 314 7.9105 0.00000 315 7.9685 0.00000 316 7.9731 0.00000 317 7.9985 0.00000 318 8.0216 0.00000 319 8.0392 0.00000 320 8.0413 0.00000 321 8.0635 0.00000 322 8.0723 0.00000 323 8.1787 0.00000 324 8.2079 0.00000 325 8.2267 0.00000 326 8.2285 0.00000 327 8.2493 0.00000 328 8.2891 0.00000 329 8.2909 0.00000 330 8.4385 0.00000 331 8.4899 0.00000 332 8.5173 0.00000 333 8.5206 0.00000 334 8.5327 0.00000 335 8.5858 0.00000 336 8.5887 0.00000 337 8.6307 0.00000 338 8.6434 0.00000 339 8.6768 0.00000 340 8.6859 0.00000 341 8.7423 0.00000 342 8.7433 0.00000 343 8.7792 0.00000 344 8.7841 0.00000 345 8.8597 0.00000 346 8.8644 0.00000 347 8.8877 0.00000 348 8.9024 0.00000 349 8.9582 0.00000 350 8.9611 0.00000 351 8.9899 0.00000 352 9.0187 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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0.000000 -0.024330 6.66165 -0.00000 0.48037 -0.050474 0.000000 0.024330 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3472908415 eV energy without entropy= -688.3472908415 energy(sigma->0) = -688.34729084 d Force = 0.1309490E-01[ 0.958E-02, 0.166E-01] d Energy = 0.1332308E-01-0.228E-03 d Force =-0.7998045E+01[-0.796E+01,-0.804E+01] d Ewald =-0.6675134E+01-0.132E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013323 1 .order -0.013315 -0.017094 -0.009536 (g-gl).g = 0.755E-01 g.g = 0.788E-01 gl.gl = 0.641E-01 g(Force) = 0.770E-01 g(Stress)= 0.180E-02 ortho =-0.441E-03 gamma = 1.17764 trial = 0.21838 opt step = 0.49395 (harmonic = 0.49395) maximal distance =0.02858299 next E = -688.353300 (d E = -0.01933) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1214737E-01 (-0.7938925E+00) number of electron 560.0000024 magnetization augmentation part 35.1725226 magnetization free energy = -0.676289734269E+03 energy without entropy= -0.676289734269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1415451E-01 (-0.1787421E-01) number of electron 560.0000024 magnetization augmentation part 35.1741526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 0.9835 free energy = -0.676303888776E+03 energy without entropy= -0.676303888776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1506218E-02 (-0.4216526E-03) number of electron 560.0000024 magnetization augmentation part 35.1786823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 1.0415 1.8677 free energy = -0.676302382557E+03 energy without entropy= -0.676302382557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4372120E-03 (-0.2927971E-03) number of electron 560.0000024 magnetization augmentation part 35.1808064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.2840 0.9830 0.9830 free energy = -0.676301945345E+03 energy without entropy= -0.676301945345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.7971357E-05 (-0.4338220E-04) number of electron 560.0000024 magnetization augmentation part 35.1792141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 2.4595 1.1128 1.1128 0.8408 free energy = -0.676301937374E+03 energy without entropy= -0.676301937374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6020906E-05 (-0.1471498E-04) number of electron 560.0000024 magnetization augmentation part 35.1784040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.4679 1.1325 1.1325 1.0533 1.0533 free energy = -0.676301943395E+03 energy without entropy= -0.676301943395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2707973E-05 (-0.1659809E-05) number of electron 560.0000024 magnetization augmentation part 35.1784040 magnetization free energy = -0.676301940687E+03 energy without entropy= -0.676301940687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4285 2 -35.4285 3 -35.1699 4 -35.1699 5 -35.1024 6 -35.1024 7 -35.1024 8 -35.1024 9 -39.2533 10 -39.7086 11 -39.0571 12 -39.0571 13 -38.9675 14 -38.9675 15 -38.9675 16 -38.9675 17 -95.0289 18 -95.0289 19 -95.0289 20 -95.0289 21 -94.8806 22 -94.8806 23 -94.8806 24 -94.8806 25 -93.9135 26 -93.9135 27 -93.5305 28 -93.5305 29 -93.3156 30 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Ewald =-0.8282781E+01-0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6360451E-02 (-0.1753416E+00) number of electron 560.0000019 magnetization augmentation part 35.1858790 magnetization free energy = -0.676308303846E+03 energy without entropy= -0.676308303846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3306960E-02 (-0.4156933E-02) number of electron 560.0000019 magnetization augmentation part 35.1808896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 0.9843 free energy = -0.676311610806E+03 energy without entropy= -0.676311610806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3093722E-03 (-0.9559590E-04) number of electron 560.0000019 magnetization augmentation part 35.1811362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 1.0514 1.6976 free energy = -0.676311301433E+03 energy without entropy= -0.676311301433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8227519E-04 (-0.5788017E-04) number of electron 560.0000019 magnetization augmentation part 35.1824203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.1692 0.9961 0.9961 free energy = -0.676311219158E+03 energy without entropy= -0.676311219158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1424851E-05 (-0.8336765E-05) number of electron 560.0000019 magnetization augmentation part 35.1824203 magnetization free energy = -0.676311217733E+03 energy without entropy= -0.676311217733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4333 2 -35.4333 3 -35.1724 4 -35.1724 5 -35.1004 6 -35.1004 7 -35.1004 8 -35.1004 9 -39.2532 10 -39.7174 11 -39.0622 12 -39.0622 13 -38.9703 14 -38.9703 15 -38.9703 16 -38.9703 17 -95.0294 18 -95.0294 19 -95.0294 20 -95.0294 21 -94.8809 22 -94.8809 23 -94.8809 24 -94.8809 25 -93.9184 26 -93.9184 27 -93.5302 28 -93.5302 29 -93.3138 30 -93.3138 31 -93.3138 32 -93.3138 33 -74.4117 34 -74.4117 35 -74.4117 36 -74.4117 37 -74.4817 38 -74.4817 39 -74.4817 40 -74.4817 41 -74.5422 42 -74.5422 43 -74.5422 44 -74.5422 45 -74.6517 46 -74.6517 47 -74.6517 48 -74.6517 49 -74.5762 50 -74.5762 51 -74.5762 52 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-.209E-09 -.157E-09 0.440E-09 0.149E-12 -.280E-12 0.441E-12 -.444E-14 0.711E-14 -.160E-13 0.142E-10 0.297E-10 -.243E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24366 -0.00000 3.93317 -0.046506 0.000000 -0.005608 5.41237 -0.00000 5.45611 0.046506 0.000000 0.005608 2.96404 -0.00000 8.87719 -0.030234 0.000000 -0.018118 15.69199 -0.00000 0.51209 0.030234 0.000000 0.018118 22.57839 5.08110 7.90700 -0.005636 -0.001768 -0.020074 15.60486 5.08110 1.33900 0.005636 -0.001768 0.020074 5.84124 3.17639 1.41064 0.005636 0.001768 0.020074 12.81478 3.17639 7.97864 -0.005636 0.001768 -0.020074 9.32801 -0.00000 4.69464 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.44620 4.12874 4.73046 0.000000 0.000000 0.000000 14.20982 4.12874 4.65882 0.000000 0.000000 0.000000 19.31488 4.11104 2.23564 -0.020992 -0.015640 0.005511 18.86837 4.11104 7.01036 0.020992 -0.015640 -0.005511 9.10475 4.14644 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0.031907 -0.034713 8.68003 1.78003 7.05915 0.025197 -0.031907 -0.034713 9.97599 1.78003 2.33013 -0.025197 -0.031907 0.034713 20.15760 1.84664 5.98902 -0.029821 -0.030360 -0.003636 18.02565 1.84664 3.25698 0.029821 -0.030360 0.003636 8.26203 6.41084 3.32862 0.029821 0.030360 0.003636 10.39399 6.41084 6.06066 -0.029821 0.030360 -0.003636 18.94380 1.64934 6.95505 0.070109 0.010559 -0.065255 19.23945 1.64934 2.29095 -0.070109 0.010559 0.065255 9.47583 6.60815 2.36259 -0.070109 -0.010559 0.065255 9.18019 6.60815 7.02669 0.070109 -0.010559 -0.065255 3.67890 2.08151 3.16679 -0.031263 0.003748 -0.027921 14.97712 2.08151 6.22249 0.031263 0.003748 0.027921 24.74073 6.17598 6.15085 0.031263 -0.003748 0.027921 13.44252 6.17598 3.09515 -0.031263 -0.003748 -0.027921 22.22984 3.22845 2.58745 -0.008133 0.003267 -0.006492 15.95341 3.22845 6.65856 0.008133 0.003267 0.006492 6.18980 5.02904 6.73020 0.008133 -0.003267 0.006492 12.46623 5.02904 2.65908 -0.008133 -0.003267 -0.006492 12.90671 -0.00000 7.58111 -0.013822 0.000000 0.054166 5.74932 -0.00000 1.80817 0.013822 0.000000 -0.054166 11.99492 -0.00000 8.90881 0.035583 0.000000 0.000202 6.66110 -0.00000 0.48047 -0.035583 0.000000 -0.000202 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3628113756 eV energy without entropy= -688.3628113756 energy(sigma->0) = -688.36281138 d Force = 0.9449845E-02[ 0.798E-02, 0.109E-01] d Energy = 0.9310315E-02 0.140E-03 d Force =-0.3105796E+01[-0.310E+01,-0.312E+01] d Ewald =-0.3581508E+01 0.476E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009310 1 .order -0.009306 -0.010752 -0.007859 (g-gl).g = 0.353E-01 g.g = 0.388E-01 gl.gl = 0.788E-01 g(Force) = 0.383E-01 g(Stress)= 0.497E-03 ortho = 0.125E-02 gamma = 0.44809 trial = 0.27349 opt step = 1.01618 (harmonic = 1.01618) maximal distance =0.03006576 next E = -688.373477 (d E = -0.01998) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1091566E-01 (-0.1291469E+01) number of electron 560.0000009 magnetization augmentation part 35.2033519 magnetization free energy = -0.676300303499E+03 energy without entropy= -0.676300303499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2431030E-01 (-0.3041952E-01) number of electron 560.0000009 magnetization augmentation part 35.1902474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9967 0.9967 free energy = -0.676324613797E+03 energy without entropy= -0.676324613797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2278432E-02 (-0.6884815E-03) number of electron 560.0000009 magnetization augmentation part 35.1899463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 1.0498 1.7111 free energy = -0.676322335364E+03 energy without entropy= -0.676322335364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5763396E-03 (-0.4135476E-03) number of electron 560.0000009 magnetization augmentation part 35.1931464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.1739 1.0063 1.0063 free energy = -0.676321759025E+03 energy without entropy= -0.676321759025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2766421E-05 (-0.5944477E-04) number of electron 560.0000009 magnetization augmentation part 35.1923133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.3527 1.1171 1.1171 0.8465 free energy = -0.676321756258E+03 energy without entropy= -0.676321756258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5015725E-05 (-0.1677940E-04) number of electron 560.0000009 magnetization augmentation part 35.1921570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 2.4556 1.1925 1.1925 0.9674 0.9674 free energy = -0.676321761274E+03 energy without entropy= -0.676321761274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6537870E-05 (-0.1626596E-05) number of electron 560.0000009 magnetization augmentation part 35.1921570 magnetization free energy = -0.676321754736E+03 energy without entropy= -0.676321754736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4477 2 -35.4477 3 -35.1792 4 -35.1792 5 -35.0932 6 -35.0932 7 -35.0932 8 -35.0932 9 -39.2515 10 -39.7438 11 -39.0779 12 -39.0779 13 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external pressure = 1.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1536.44 direct lattice vectors reciprocal lattice vectors 19.532862735 0.000000000 -0.149669005 0.051231756 -0.060602072 0.004696082 9.766431367 8.250543029 -0.074834502 0.000000000 0.121204143 0.000000000 -0.874515987 0.000000000 9.540503615 0.000803711 0.000000000 0.104889941 length of vectors 19.533436140 12.785157103 9.580500375 0.079494384 0.121204143 0.104893020 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 0.130E-05 0.605E+02 0.135E+03 0.164E-11 -.609E+02 0.926E+00 0.000E+00 0.323E+00 0.650E-02 0.110E-06 0.483E-02 0.136E+03 -.130E-05 -.605E+02 -.135E+03 -.304E-12 0.609E+02 -.926E+00 0.000E+00 -.323E+00 -.650E-02 -.110E-06 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0.026497 -0.008727 3.67928 2.07744 3.16686 -0.003230 -0.039896 -0.014088 14.97907 2.07744 6.22397 0.003230 -0.039896 0.014088 24.74550 6.17311 6.14914 0.003230 0.039896 0.014088 13.44571 6.17311 3.09203 -0.003230 0.039896 -0.014088 22.23622 3.22252 2.58055 0.124981 0.000443 0.082373 15.95499 3.22252 6.66061 -0.124981 0.000443 -0.082373 6.18856 5.02802 6.73545 -0.124981 -0.000443 -0.082373 12.46979 5.02802 2.65539 0.124981 -0.000443 0.082373 12.91102 -0.00000 7.58749 -0.011915 -0.000000 0.029227 5.74733 -0.00000 1.80335 0.011915 -0.000000 -0.029227 11.99803 -0.00000 8.90985 0.006787 -0.000000 0.017173 6.66032 -0.00000 0.48099 -0.006787 -0.000000 -0.017173 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3733757522 eV energy without entropy= -688.3733757522 energy(sigma->0) = -688.37337575 d Force = 0.1089887E-01[ 0.125E-03, 0.217E-01] d Energy = 0.1056438E-01 0.334E-03 d Force =-0.8336776E+01[-0.826E+01,-0.841E+01] d Ewald =-0.9587887E+01 0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6666839E-02 (-0.7099557E-01) number of electron 560.0000007 magnetization augmentation part 35.1959799 magnetization free energy = -0.676328428113E+03 energy without entropy= -0.676328428113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1302249E-02 (-0.1706045E-02) number of electron 560.0000007 magnetization augmentation part 35.1894511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.676329730362E+03 energy without entropy= -0.676329730362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1065691E-03 (-0.3868007E-04) number of electron 560.0000007 magnetization augmentation part 35.1883425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 1.0921 1.5700 free energy = -0.676329623793E+03 energy without entropy= -0.676329623793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2856280E-04 (-0.2646464E-04) number of electron 560.0000007 magnetization augmentation part 35.1890088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.0281 1.0116 1.0116 free energy = -0.676329595230E+03 energy without entropy= -0.676329595230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3120949E-05 (-0.3903432E-05) number of electron 560.0000007 magnetization augmentation part 35.1890088 magnetization free energy = -0.676329592109E+03 energy without entropy= -0.676329592109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4514 2 -35.4514 3 -35.1814 4 -35.1814 5 -35.0930 6 -35.0930 7 -35.0930 8 -35.0930 9 -39.2536 10 -39.7479 11 -39.0784 12 -39.0784 13 -38.9810 14 -38.9810 15 -38.9810 16 -38.9810 17 -95.0348 18 -95.0348 19 -95.0348 20 -95.0348 21 -94.8843 22 -94.8843 23 -94.8843 24 -94.8843 25 -93.9366 26 -93.9366 27 -93.5367 28 -93.5367 29 -93.3071 30 -93.3071 31 -93.3071 32 -93.3071 33 -74.3891 34 -74.3891 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-.728E-07 0.811E+02 0.878E+01 0.175E-11 -.893E+02 -.762E-01 0.000E+00 0.817E+01 -.341E-03 -.267E-07 0.324E-03 ----------------------------------------------------------------------------------------------- -.302E-13 -.194E-09 -.400E-09 -.522E-12 0.129E-13 -.128E-12 -.709E-14 -.533E-14 0.000E+00 -.139E-10 0.223E-10 0.278E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24531 -0.00000 3.93116 -0.050049 0.000000 -0.008981 5.41468 -0.00000 5.45990 0.050049 0.000000 0.008981 2.95875 -0.00000 8.88249 -0.031797 0.000000 -0.024892 15.70123 -0.00000 0.50857 0.031797 0.000000 0.024892 22.58777 5.07884 7.90231 -0.012955 -0.007642 -0.012315 15.60769 5.07884 1.33730 0.012955 -0.007642 0.012315 5.83995 3.17047 1.41302 0.012955 0.007642 0.012315 12.82003 3.17047 7.97803 -0.012955 0.007642 -0.012315 9.32999 -0.00000 4.69553 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.44612 4.12465 4.73339 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0.007810 0.074730 15.95583 3.22127 6.66065 -0.110654 0.007810 -0.074730 6.18809 5.02804 6.73638 -0.110654 -0.007810 -0.074730 12.47190 5.02804 2.65468 0.110654 -0.007810 0.074730 12.91274 -0.00000 7.58904 -0.007355 0.000000 0.021888 5.74724 -0.00000 1.80202 0.007355 0.000000 -0.021888 11.99946 -0.00000 8.91009 0.000297 0.000000 0.020519 6.66053 -0.00000 0.48097 -0.000297 0.000000 -0.020519 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3796888601 eV energy without entropy= -688.3796888601 energy(sigma->0) = -688.37968886 d Force = 0.6130442E-02[ 0.578E-02, 0.648E-02] d Energy = 0.6313108E-02-0.183E-03 d Force =-0.1247275E+00[-0.119E+00,-0.130E+00] d Ewald =-0.1237571E+01 0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006313 1 .order -0.006295 -0.006648 -0.005943 (g-gl).g = 0.871E-01 g.g = 0.845E-01 gl.gl = 0.388E-01 g(Force) = 0.813E-01 g(Stress)= 0.312E-02 ortho =-0.266E-03 gamma = 2.24838 trial = 0.07927 opt step = 0.31708 (harmonic = 0.74812) maximal distance =0.02212683 next E = -688.404745 (d E = -0.03137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8478857E-02 (-0.6372781E+00) number of electron 560.0000004 magnetization augmentation part 35.2009748 magnetization free energy = -0.676338074087E+03 energy without entropy= -0.676338074087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1167502E-01 (-0.1520983E-01) number of electron 560.0000004 magnetization augmentation part 35.1813221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.676349749109E+03 energy without entropy= -0.676349749109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.9435038E-03 (-0.3391912E-03) number of electron 560.0000004 magnetization augmentation part 35.1774589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 1.0958 1.5765 free energy = -0.676348805605E+03 energy without entropy= -0.676348805605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2401255E-03 (-0.2345344E-03) number of electron 560.0000004 magnetization augmentation part 35.1794118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 2.0393 1.0173 1.0173 free energy = -0.676348565480E+03 energy without entropy= -0.676348565480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1769316E-04 (-0.3495478E-04) number of electron 560.0000004 magnetization augmentation part 35.1804653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 2.4334 1.0928 1.0928 0.8321 free energy = -0.676348547787E+03 energy without entropy= -0.676348547787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6963877E-05 (-0.9714962E-05) number of electron 560.0000004 magnetization augmentation part 35.1804653 magnetization free energy = -0.676348554751E+03 energy without entropy= -0.676348554751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4615 2 -35.4615 3 -35.1871 4 -35.1871 5 -35.0933 6 -35.0933 7 -35.0933 8 -35.0933 9 -39.2632 10 -39.7582 11 -39.0770 12 -39.0770 13 -38.9906 14 -38.9906 15 -38.9906 16 -38.9906 17 -95.0442 18 -95.0442 19 -95.0442 20 -95.0442 21 -94.8875 22 -94.8875 23 -94.8875 24 -94.8875 25 -93.9445 26 -93.9445 27 -93.5482 28 -93.5482 29 -93.3061 30 -93.3060 31 -93.3061 32 -93.3060 33 -74.4056 34 -74.4056 35 -74.4056 36 -74.4056 37 -74.5013 38 -74.5013 39 -74.5013 40 -74.5013 41 -74.5556 42 -74.5556 43 -74.5556 44 -74.5556 45 -74.6614 46 -74.6614 47 -74.6614 48 -74.6614 49 -74.5918 50 -74.5918 51 -74.5918 52 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-0.052263 12.47821 5.02809 2.65256 0.068347 -0.029513 0.052263 12.91792 -0.00000 7.59370 0.006704 0.000000 -0.000543 5.74699 -0.00000 1.79804 -0.006704 0.000000 0.000543 12.00375 -0.00000 8.91083 -0.019127 0.000000 0.029203 6.66116 -0.00000 0.48090 0.019127 0.000000 -0.029203 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3940535324 eV energy without entropy= -688.3940535324 energy(sigma->0) = -688.39405353 d Force = 0.1397681E-01[ 0.106E-01, 0.174E-01] d Energy = 0.1436467E-01-0.388E-03 d Force =-0.3107532E+00[-0.260E+00,-0.362E+00] d Ewald =-0.3632254E+01 0.332E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2463981E-01 (-0.2549083E+01) number of electron 560.0000005 magnetization augmentation part 35.2041922 magnetization free energy = -0.676323907975E+03 energy without entropy= -0.676323907975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4668035E-01 (-0.6046089E-01) number of electron 560.0000005 magnetization augmentation part 35.1653282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 0.9366 free energy = -0.676370588328E+03 energy without entropy= -0.676370588328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3763090E-02 (-0.1382982E-02) number of electron 560.0000005 magnetization augmentation part 35.1559096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 1.1185 1.5302 free energy = -0.676366825238E+03 energy without entropy= -0.676366825238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1002278E-02 (-0.9180073E-03) number of electron 560.0000005 magnetization augmentation part 35.1595098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.0484 1.0159 1.0159 free energy = -0.676365822960E+03 energy without entropy= -0.676365822960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5714411E-04 (-0.1389743E-03) number of electron 560.0000005 magnetization augmentation part 35.1615405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.4455 1.0877 1.0877 0.8336 free energy = -0.676365765816E+03 energy without entropy= -0.676365765816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3409324E-04 (-0.3810768E-04) number of electron 560.0000005 magnetization augmentation part 35.1616955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.3773 1.1311 1.1311 1.0104 1.0104 free energy = -0.676365799909E+03 energy without entropy= -0.676365799909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1342472E-04 (-0.4159384E-05) number of electron 560.0000005 magnetization augmentation part 35.1620555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 2.4695 1.7276 1.2265 0.8216 0.9931 0.9931 free energy = -0.676365786485E+03 energy without entropy= -0.676365786485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1119806E-05 (-0.1276265E-05) number of electron 560.0000005 magnetization augmentation part 35.1620555 magnetization free energy = -0.676365785365E+03 energy without entropy= -0.676365785365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4833 2 -35.4833 3 -35.1998 4 -35.1998 5 -35.0942 6 -35.0942 7 -35.0942 8 -35.0942 9 -39.2831 10 -39.7782 11 -39.0735 12 -39.0735 13 -39.0101 14 -39.0101 15 -39.0101 16 -39.0101 17 -95.0636 18 -95.0636 19 -95.0636 20 -95.0636 21 -94.8946 22 -94.8946 23 -94.8946 24 -94.8946 25 -93.9606 26 -93.9606 27 -93.5716 28 -93.5716 29 -93.3041 30 -93.3041 31 -93.3041 32 -93.3041 33 -74.4369 34 -74.4369 35 -74.4369 36 -74.4369 37 -74.5188 38 -74.5188 39 -74.5188 40 -74.5188 41 -74.5907 42 -74.5907 43 -74.5907 44 -74.5907 45 -74.6876 46 -74.6876 47 -74.6876 48 -74.6876 49 -74.5969 50 -74.5969 51 -74.5969 52 -74.5969 53 -74.5435 54 -74.5435 55 -74.5435 56 -74.5435 57 -74.6044 58 -74.6044 59 -74.6044 60 -74.6044 61 -74.1922 62 -74.1922 63 -74.1922 64 -74.1922 65 -75.8488 66 -75.8488 67 -75.3130 68 -75.3130 69 -75.2795 70 -75.2795 71 -75.2795 72 -75.2795 73 -74.8698 74 -74.8698 75 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0.002 0.003 -0.000 0.000 0.000 0.000 -0.009 -0.002 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2895329 Edisp (eV): -12.03617 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1121.77152 1121.77152 1121.77152 Ewald -4991.36187 -7923.72016 -7625.25257 -0.00000 0.00000 408.66884 Hartree 6053.44979 4056.28696 4286.87743 -0.00002 -0.00003 356.32020 E(xc) -2506.99029 -2512.46238 -2511.14454 0.00009 0.00001 0.73881 Local -9267.47006 -4546.90914 -4993.75401 0.00130 0.00005 -779.97966 n-local -685.75412 -692.41784 -692.79434 0.00190 -0.00283 -2.21089 augment 155.52551 168.36545 161.94891 -0.00170 0.00034 1.83083 Kinetic 10134.44373 10341.38957 10264.27258 0.06815 0.00257 14.68602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.17962 -13.73676 -13.88323 -0.00000 0.00000 0.48443 ------------------------------------------------------------------------------------- Total 0.43461 -1.43277 -1.95826 0.00000 0.00000 0.53857 in kB 0.45236 -1.49131 -2.03826 0.00000 0.00000 0.56058 external pressure = -1.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1539.29 direct lattice vectors reciprocal lattice vectors 19.559005445 0.000000000 -0.167549163 0.051167885 -0.060692952 0.004732533 9.779502723 8.238188795 -0.083774582 0.000000000 0.121385905 0.000000000 -0.884265496 0.000000000 9.560628847 0.000896713 0.000000000 0.104678567 length of vectors 19.559723074 12.787237634 9.601434759 0.079524737 0.121385905 0.104682408 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.25262 -0.00000 3.92643 -0.051798 -0.000000 -0.009659 5.42212 -0.00000 5.46665 0.051798 -0.000000 0.009659 2.94923 -0.00000 8.89140 -0.037898 -0.000000 -0.029173 15.72551 -0.00000 0.50168 0.037898 -0.000000 0.029173 22.61357 5.07662 7.89220 -0.006970 -0.013287 -0.006556 15.62018 5.07662 1.33333 0.006970 -0.013287 0.006556 5.84067 3.16157 1.41711 0.006970 0.013287 0.006556 12.83407 3.16157 7.97597 -0.006970 0.013287 -0.006556 9.33737 -0.00000 4.69654 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.44762 4.11909 4.73843 0.000000 -0.000000 0.000000 14.22712 4.11909 4.65465 0.000000 -0.000000 0.000000 19.34814 4.10197 2.22065 -0.029724 -0.040109 -0.040460 18.88561 4.10197 7.00488 0.029724 -0.040109 0.040460 9.10611 4.13622 7.08865 0.029724 0.040109 0.040460 9.56863 4.13622 2.30443 -0.029724 0.040109 -0.040460 21.00836 5.46482 4.78139 0.085238 0.002987 -0.093332 17.22539 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6.66241 -0.00000 0.48078 0.058134 -0.000000 -0.047497 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4019547456 eV energy without entropy= -688.4019547456 energy(sigma->0) = -688.40195475 d Force = 0.8161784E-02[-0.488E-02, 0.212E-01] d Energy = 0.7901213E-02 0.261E-03 d Force =-0.3336405E+00[-0.134E+00,-0.534E+00] d Ewald =-0.6903420E+01 0.657E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2758621E-03 (-0.5669907E+00) number of electron 560.0000007 magnetization augmentation part 35.1714017 magnetization free energy = -0.676366062347E+03 energy without entropy= -0.676366062347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1088623E-01 (-0.1321467E-01) number of electron 560.0000007 magnetization augmentation part 35.1619459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 free energy = -0.676376948574E+03 energy without entropy= -0.676376948574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7760007E-03 (-0.2586994E-03) number of electron 560.0000007 magnetization augmentation part 35.1601319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 1.0313 1.7816 free energy = -0.676376172573E+03 energy without entropy= -0.676376172573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2228944E-03 (-0.2185773E-03) number of electron 560.0000007 magnetization augmentation part 35.1616663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.1473 0.9617 0.9617 free energy = -0.676375949679E+03 energy without entropy= -0.676375949679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6765258E-05 (-0.3313926E-04) number of electron 560.0000007 magnetization augmentation part 35.1616632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.3906 1.0768 1.0768 0.8376 free energy = -0.676375942913E+03 energy without entropy= -0.676375942913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2149034E-05 (-0.1111313E-04) number of electron 560.0000007 magnetization augmentation part 35.1615806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.3842 1.1032 1.1032 0.9996 0.9996 free energy = -0.676375945062E+03 energy without entropy= -0.676375945062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2874003E-05 (-0.8548627E-06) number of electron 560.0000007 magnetization augmentation part 35.1615806 magnetization free energy = -0.676375942188E+03 energy without entropy= -0.676375942188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4925 2 -35.4925 3 -35.2056 4 -35.2056 5 -35.0936 6 -35.0936 7 -35.0936 8 -35.0936 9 -39.2785 10 -39.7918 11 -39.0776 12 -39.0776 13 -39.0114 14 -39.0114 15 -39.0114 16 -39.0114 17 -95.0656 18 -95.0656 19 -95.0656 20 -95.0656 21 -94.8974 22 -94.8974 23 -94.8974 24 -94.8974 25 -93.9642 26 -93.9642 27 -93.5753 28 -93.5753 29 -93.3075 30 -93.3075 31 -93.3075 32 -93.3075 33 -74.4300 34 -74.4299 35 -74.4300 36 -74.4299 37 -74.5234 38 -74.5234 39 -74.5234 40 -74.5234 41 -74.5896 42 -74.5896 43 -74.5896 44 -74.5896 45 -74.6890 46 -74.6890 47 -74.6890 48 -74.6890 49 -74.6028 50 -74.6028 51 -74.6028 52 -74.6028 53 -74.5436 54 -74.5436 55 -74.5436 56 -74.5436 57 -74.6068 58 -74.6068 59 -74.6068 60 -74.6068 61 -74.2018 62 -74.2018 63 -74.2018 64 -74.2018 65 -75.8359 66 -75.8359 67 -75.2954 68 -75.2954 69 -75.2730 70 -75.2730 71 -75.2730 72 -75.2730 73 -74.8737 74 -74.8737 75 -74.8737 76 -74.8737 77 -75.2228 78 -75.2228 79 -75.2228 80 -75.2228 81 -75.1156 82 -75.1156 83 -75.1156 84 -75.1156 85 -75.2779 86 -75.2779 87 -39.0644 88 -39.0644 89 -39.6316 90 -39.6316 91 -38.1987 92 -38.1987 93 -39.4356 94 -39.4356 95 -38.3944 96 -38.3944 97 -38.3944 98 -38.3944 99 -38.9226 100 -38.9226 101 -38.9226 102 -38.9226 103 -38.1622 104 -38.1622 105 -38.1622 106 -38.1622 107 -38.7087 108 -38.7087 109 -38.7087 110 -38.7087 111 -38.8893 112 -38.8893 113 -38.8893 114 -38.8893 115 -38.9049 116 -38.9049 117 -38.9049 118 -38.9049 119 -38.6985 120 -38.6985 121 -38.6985 122 -38.6985 123 -38.3728 124 -38.3729 125 -38.3728 126 -38.3729 127 -38.7567 128 -38.7567 129 -38.9518 130 -38.9518 E-fermi : -0.2607 XC(G=0): -8.4967 alpha+bet : -7.6518 Fermi energy: -0.2606715427 k-point 1 : 0.0000 0.0000 0.0000 band 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-.109E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25486 -0.00000 3.92489 -0.052239 0.000000 -0.009285 5.42529 -0.00000 5.46809 0.052239 0.000000 0.009285 2.94654 -0.00000 8.89240 -0.037688 0.000000 -0.031861 15.73361 -0.00000 0.50059 0.037688 0.000000 0.031861 22.62222 5.07523 7.88889 -0.010000 -0.015692 -0.006659 15.62453 5.07523 1.33271 0.010000 -0.015692 0.006659 5.84123 3.15874 1.41840 0.010000 0.015692 0.006659 12.83892 3.15874 7.97458 -0.010000 0.015692 -0.006659 9.34007 -0.00000 4.69649 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.44842 4.11698 4.73934 0.000000 0.000000 0.000000 14.23172 4.11698 4.65365 0.000000 0.000000 0.000000 19.35561 4.09947 2.21773 -0.029797 -0.040078 -0.041498 18.89114 4.09947 7.00387 0.029797 -0.040078 0.041498 9.10784 4.13450 7.08956 0.029797 0.040078 0.041498 9.57231 4.13450 2.30342 -0.029797 0.040078 -0.041498 21.01451 5.45866 4.77923 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20.18377 1.83000 5.94006 0.015643 0.062249 -0.071291 18.06298 1.83000 3.28154 -0.015643 0.062249 0.071291 8.27968 6.40397 3.36723 -0.015643 -0.062249 0.071291 10.40047 6.40397 6.02575 0.015643 -0.062249 -0.071291 19.04949 1.62090 6.97131 -0.043501 0.071112 -0.040150 19.19725 1.62090 2.25030 0.043501 0.071112 0.040150 9.41396 6.61307 2.33599 0.043501 -0.071112 0.040150 9.26619 6.61307 7.05700 -0.043501 -0.071112 -0.040150 3.68311 2.06532 3.16605 0.016472 0.032167 0.015481 14.99704 2.06532 6.22693 -0.016472 0.032167 -0.015481 24.78034 6.16865 6.14124 -0.016472 -0.032167 -0.015481 13.46641 6.16865 3.08036 0.016472 -0.032167 0.015481 22.28008 3.20711 2.56094 -0.060574 0.080742 -0.019069 15.96667 3.20711 6.66066 0.060574 0.080742 0.019069 6.18337 5.02685 6.74635 0.060574 -0.080742 0.019069 12.49678 5.02685 2.64663 -0.060574 -0.080742 -0.019069 12.93397 -0.00000 7.60597 0.049398 0.000000 -0.056531 5.74618 -0.00000 1.78701 -0.049398 0.000000 0.056531 12.01630 -0.00000 8.91255 -0.064904 0.000000 0.067710 6.66385 -0.00000 0.48043 0.064904 0.000000 -0.067710 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4119700783 eV energy without entropy= -688.4119700783 energy(sigma->0) = -688.41197008 d Force = 0.9978863E-02[ 0.742E-02, 0.125E-01] d Energy = 0.1001533E-01-0.365E-04 d Force =-0.2879131E+01[-0.285E+01,-0.290E+01] d Ewald =-0.3736187E+01 0.857E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010015 1 .order -0.009970 -0.012495 -0.007445 (g-gl).g = 0.795E-01 g.g = 0.686E-01 gl.gl = 0.845E-01 g(Force) = 0.661E-01 g(Stress)= 0.247E-02 ortho =-0.131E-01 gamma = 0.94096 trial = 0.22196 opt step = 0.51292 (harmonic = 0.54924) maximal distance =0.03466729 next E = -688.416952 (d E = -0.01500) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1113040E-01 (-0.9746368E+00) number of electron 560.0000008 magnetization augmentation part 35.1734055 magnetization free energy = -0.676364814661E+03 energy without entropy= -0.676364814661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1871440E-01 (-0.2268976E-01) number of electron 560.0000008 magnetization augmentation part 35.1611367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.676383529061E+03 energy without entropy= -0.676383529061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1331041E-02 (-0.4474187E-03) number of electron 560.0000008 magnetization augmentation part 35.1584715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 1.0332 1.7749 free energy = -0.676382198020E+03 energy without entropy= -0.676382198020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3843898E-03 (-0.3716128E-03) number of electron 560.0000008 magnetization augmentation part 35.1603459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 2.1497 0.9621 0.9621 free energy = -0.676381813630E+03 energy without entropy= -0.676381813630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9577736E-05 (-0.5650144E-04) number of electron 560.0000008 magnetization augmentation part 35.1603380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 2.3927 1.0763 1.0763 0.8370 free energy = -0.676381804053E+03 energy without entropy= -0.676381804053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4335423E-05 (-0.1891786E-04) number of electron 560.0000008 magnetization augmentation part 35.1602422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.3857 1.1047 1.1047 1.0000 1.0000 free energy = -0.676381808388E+03 energy without entropy= -0.676381808388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4609108E-05 (-0.1533797E-05) number of electron 560.0000008 magnetization augmentation part 35.1602422 magnetization free energy = -0.676381803779E+03 energy without entropy= -0.676381803779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5045 2 -35.5045 3 -35.2137 4 -35.2137 5 -35.0935 6 -35.0935 7 -35.0935 8 -35.0935 9 -39.2717 10 -39.8094 11 -39.0833 12 -39.0833 13 -39.0125 14 -39.0125 15 -39.0125 16 -39.0125 17 -95.0678 18 -95.0678 19 -95.0678 20 -95.0678 21 -94.9014 22 -94.9014 23 -94.9014 24 -94.9014 25 -93.9696 26 -93.9696 27 -93.5799 28 -93.5799 29 -93.3125 30 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0.027095 0.051028 0.009336 22.29285 3.20332 2.55624 -0.119285 0.091358 -0.053486 15.97095 3.20332 6.66021 0.119285 0.091358 0.053486 6.18267 5.02511 6.74841 0.119285 -0.091358 0.053486 12.50457 5.02511 2.64444 -0.119285 -0.091358 -0.053486 12.94145 -0.00000 7.60986 0.069650 0.000000 -0.072062 5.74579 -0.00000 1.78300 -0.069650 -0.000000 0.072062 12.02151 -0.00000 8.91288 -0.073852 0.000000 0.094153 6.66573 -0.00000 0.47998 0.073852 0.000000 -0.094153 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4176238931 eV energy without entropy= -688.4176238931 energy(sigma->0) = -688.41762389 d Force = 0.5464147E-02[ 0.120E-02, 0.973E-02] d Energy = 0.5653815E-02-0.190E-03 d Force =-0.3700953E+01[-0.366E+01,-0.374E+01] d Ewald =-0.4799711E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3505058E-02 (-0.2421057E+00) number of electron 560.0000011 magnetization augmentation part 35.1596318 magnetization free energy = -0.676385313446E+03 energy without entropy= -0.676385313446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4480211E-02 (-0.5578107E-02) number of electron 560.0000011 magnetization augmentation part 35.1663457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 1.0180 free energy = -0.676389793657E+03 energy without entropy= -0.676389793657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4918146E-03 (-0.1286935E-03) number of electron 560.0000011 magnetization augmentation part 35.1700136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 1.0316 1.8880 free energy = -0.676389301842E+03 energy without entropy= -0.676389301842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1021093E-03 (-0.8463806E-04) number of electron 560.0000011 magnetization augmentation part 35.1703106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 2.2380 1.0128 1.0128 free energy = -0.676389199733E+03 energy without entropy= -0.676389199733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1442480E-05 (-0.1283902E-04) number of electron 560.0000011 magnetization augmentation part 35.1693294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.3630 1.1277 1.1277 0.8263 free energy = -0.676389201175E+03 energy without entropy= -0.676389201175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.2572655E-05 (-0.2835338E-05) number of electron 560.0000011 magnetization augmentation part 35.1693294 magnetization free energy = -0.676389203748E+03 energy without entropy= -0.676389203748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5078 2 -35.5078 3 -35.2084 4 -35.2084 5 -35.0878 6 -35.0878 7 -35.0878 8 -35.0878 9 -39.2647 10 -39.8116 11 -39.0833 12 -39.0833 13 -39.0143 14 -39.0143 15 -39.0143 16 -39.0143 17 -95.0625 18 -95.0625 19 -95.0625 20 -95.0625 21 -94.9016 22 -94.9016 23 -94.9016 24 -94.9016 25 -93.9697 26 -93.9697 27 -93.5771 28 -93.5771 29 -93.3086 30 -93.3086 31 -93.3086 32 -93.3086 33 -74.4280 34 -74.4280 35 -74.4280 36 -74.4280 37 -74.5237 38 -74.5237 39 -74.5237 40 -74.5237 41 -74.5745 42 -74.5745 43 -74.5745 44 -74.5745 45 -74.6864 46 -74.6864 47 -74.6864 48 -74.6864 49 -74.6097 50 -74.6097 51 -74.6097 52 -74.6097 53 -74.5570 54 -74.5570 55 -74.5570 56 -74.5570 57 -74.6177 58 -74.6177 59 -74.6177 60 -74.6177 61 -74.2003 62 -74.2003 63 -74.2003 64 -74.2003 65 -75.8095 66 -75.8095 67 -75.2710 68 -75.2710 69 -75.2628 70 -75.2628 71 -75.2628 72 -75.2628 73 -74.8824 74 -74.8824 75 -74.8824 76 -74.8824 77 -75.2330 78 -75.2330 79 -75.2330 80 -75.2330 81 -75.1156 82 -75.1156 83 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6.01050 0.055557 -0.052210 -0.085060 19.08306 1.61413 6.97212 -0.061289 0.033608 -0.000952 19.18948 1.61413 2.23949 0.061289 0.033608 0.000952 9.39870 6.61035 2.32876 0.061289 -0.033608 0.000952 9.29228 6.61035 7.06139 -0.061289 -0.033608 -0.000952 3.68565 2.06065 3.16478 0.023365 -0.058790 0.005383 15.00533 2.06065 6.22538 -0.023365 -0.058790 -0.005383 24.79611 6.16384 6.13610 -0.023365 0.058790 -0.005383 13.47643 6.16384 3.07551 0.023365 0.058790 0.005383 22.29756 3.20232 2.55275 -0.053987 0.070833 -0.015037 15.97499 3.20232 6.65886 0.053987 0.070833 0.015037 6.18420 5.02217 6.74814 0.053987 -0.070833 0.015037 12.50677 5.02217 2.64202 -0.053987 -0.070833 -0.015037 12.94608 -0.00000 7.60842 0.045930 -0.000000 -0.053508 5.74489 -0.00000 1.78174 -0.045930 -0.000000 0.053508 12.02319 -0.00000 8.91179 -0.062813 -0.000000 0.082055 6.66779 -0.00000 0.47837 0.062813 -0.000000 -0.082055 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4313557202 eV energy without entropy= -688.4313557202 energy(sigma->0) = -688.43135572 d Force = 0.1265548E-01[ 0.102E-01, 0.151E-01] d Energy = 0.1373183E-01-0.108E-02 d Force =-0.6752579E+01[-0.675E+01,-0.675E+01] d Ewald =-0.3783013E+01-0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013732 1 .order -0.013713 -0.016238 -0.011189 (g-gl).g = 0.306E-01 g.g = 0.560E-01 gl.gl = 0.686E-01 g(Force) = 0.520E-01 g(Stress)= 0.396E-02 ortho = 0.450E-02 gamma = 0.44597 trial = 0.28015 opt step = 0.90102 (harmonic = 0.90102) maximal distance =0.02588724 next E = -688.443736 (d E = -0.02611) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2048670E-01 (-0.1188605E+01) number of electron 560.0000020 magnetization augmentation part 35.1676828 magnetization free energy = -0.676368714479E+03 energy without entropy= -0.676368714479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2185626E-01 (-0.2728942E-01) number of electron 560.0000020 magnetization augmentation part 35.1828963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 1.0276 free energy = -0.676390570739E+03 energy without entropy= -0.676390570739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2402771E-02 (-0.6225105E-03) number of electron 560.0000020 magnetization augmentation part 35.1902048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 1.0298 1.9001 free energy = -0.676388167968E+03 energy without entropy= -0.676388167968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4836167E-03 (-0.4055059E-03) number of electron 560.0000020 magnetization augmentation part 35.1904781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 2.2349 1.0198 1.0198 free energy = -0.676387684351E+03 energy without entropy= -0.676387684351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3647277E-05 (-0.6158337E-04) number of electron 560.0000020 magnetization augmentation part 35.1883343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 2.3515 0.8284 1.1305 1.1305 free energy = -0.676387687998E+03 energy without entropy= -0.676387687998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8801711E-05 (-0.1297409E-04) number of electron 560.0000020 magnetization augmentation part 35.1878096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.3286 1.1846 1.1846 0.9715 0.9715 free energy = -0.676387696800E+03 energy without entropy= -0.676387696800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1795670E-05 (-0.1123618E-05) number of electron 560.0000020 magnetization augmentation part 35.1878096 magnetization free energy = -0.676387695004E+03 energy without entropy= -0.676387695004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5134 2 -35.5134 3 -35.1940 4 -35.1940 5 -35.0740 6 -35.0740 7 -35.0740 8 -35.0740 9 -39.2505 10 -39.8164 11 -39.0838 12 -39.0838 13 -39.0192 14 -39.0192 15 -39.0192 16 -39.0192 17 -95.0515 18 -95.0515 19 -95.0515 20 -95.0515 21 -94.9019 22 -94.9019 23 -94.9019 24 -94.9019 25 -93.9692 26 -93.9692 27 -93.5707 28 -93.5707 29 -93.2996 30 -93.2996 31 -93.2996 32 -93.2996 33 -74.4426 34 -74.4426 35 -74.4426 36 -74.4426 37 -74.5112 38 -74.5112 39 -74.5112 40 -74.5112 41 -74.5471 42 -74.5471 43 -74.5471 44 -74.5471 45 -74.6792 46 -74.6792 47 -74.6792 48 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----------------------------------------------------------------------------------------------- -.565E-10 -.711E-10 -.188E-09 -.711E-14 -.287E-12 -.313E-12 0.622E-14 -.822E-14 0.000E+00 0.730E-11 0.360E-11 -.150E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26114 -0.00000 3.91614 -0.047428 0.000000 -0.011409 5.43810 -0.00000 5.46804 0.047428 0.000000 0.011409 2.93680 -0.00000 8.88603 -0.030420 0.000000 -0.033579 15.76244 -0.00000 0.49815 0.030420 0.000000 0.033579 22.65131 5.06695 7.87110 -0.014106 -0.021110 0.000107 15.64061 5.06695 1.32978 0.014106 -0.021110 -0.000107 5.84427 3.14878 1.42143 0.014106 0.021110 -0.000107 12.85498 3.14878 7.96275 -0.014106 0.021110 0.000107 9.34962 -0.00000 4.69209 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.45145 4.10787 4.73791 -0.000000 0.000000 0.000000 14.24779 4.10787 4.64627 -0.000000 0.000000 0.000000 19.37998 4.08742 2.20469 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-0.067987 12.51165 5.01565 2.63665 0.087609 -0.025742 0.067987 12.95634 -0.00000 7.60522 -0.005871 0.000000 -0.012908 5.74291 -0.00000 1.77896 0.005871 0.000000 0.012908 12.02690 -0.00000 8.90939 -0.038264 0.000000 0.054667 6.67235 -0.00000 0.47479 0.038264 0.000000 -0.054667 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4438967727 eV energy without entropy= -688.4438967727 energy(sigma->0) = -688.44389677 d Force = 0.1087587E-01[-0.926E-03, 0.227E-01] d Energy = 0.1254105E-01-0.167E-02 d Force =-0.1495721E+02[-0.149E+02,-0.150E+02] d Ewald =-0.8360756E+01-0.660E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3731019E-02 (-0.1109617E+00) number of electron 560.0000023 magnetization augmentation part 35.1827146 magnetization free energy = -0.676391427819E+03 energy without entropy= -0.676391427819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1992646E-02 (-0.2486836E-02) number of electron 560.0000023 magnetization augmentation part 35.1865286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 0.9951 free energy = -0.676393420465E+03 energy without entropy= -0.676393420465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2218153E-03 (-0.5597606E-04) number of electron 560.0000023 magnetization augmentation part 35.1880928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 1.0328 1.7971 free energy = -0.676393198650E+03 energy without entropy= -0.676393198650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4480025E-04 (-0.3825414E-04) number of electron 560.0000023 magnetization augmentation part 35.1879089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.1244 1.0049 1.0049 free energy = -0.676393153849E+03 energy without entropy= -0.676393153849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3115711E-06 (-0.5490364E-05) number of electron 560.0000023 magnetization augmentation part 35.1879089 magnetization free energy = -0.676393154161E+03 energy without entropy= -0.676393154161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5146 2 -35.5146 3 -35.1940 4 -35.1940 5 -35.0733 6 -35.0733 7 -35.0733 8 -35.0733 9 -39.2473 10 -39.8174 11 -39.0806 12 -39.0806 13 -39.0154 14 -39.0154 15 -39.0154 16 -39.0154 17 -95.0499 18 -95.0499 19 -95.0499 20 -95.0499 21 -94.9013 22 -94.9013 23 -94.9013 24 -94.9013 25 -93.9721 26 -93.9721 27 -93.5718 28 -93.5718 29 -93.2988 30 -93.2988 31 -93.2988 32 -93.2988 33 -74.4441 34 -74.4441 35 -74.4441 36 -74.4441 37 -74.5078 38 -74.5078 39 -74.5078 40 -74.5078 41 -74.5456 42 -74.5456 43 -74.5456 44 -74.5456 45 -74.6803 46 -74.6803 47 -74.6803 48 -74.6803 49 -74.6079 50 -74.6079 51 -74.6079 52 -74.6079 53 -74.5764 54 -74.5764 55 -74.5764 56 -74.5764 57 -74.6327 58 -74.6327 59 -74.6327 60 -74.6327 61 -74.1766 62 -74.1765 63 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0.314E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26208 -0.00000 3.91399 -0.046099 -0.000000 -0.011326 5.44020 -0.00000 5.46744 0.046099 -0.000000 0.011326 2.93502 -0.00000 8.88411 -0.028087 -0.000000 -0.033828 15.76726 -0.00000 0.49732 0.028087 -0.000000 0.033828 22.65578 5.06548 7.86712 -0.014881 -0.020106 -0.000957 15.64360 5.06548 1.32856 0.014881 -0.020106 0.000957 5.84505 3.14755 1.42143 0.014881 0.020106 0.000957 12.85723 3.14755 7.96000 -0.014881 0.020106 -0.000957 9.35114 -0.00000 4.69072 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45186 4.10652 4.73715 -0.000000 -0.000000 0.000000 14.25042 4.10652 4.64428 -0.000000 -0.000000 0.000000 19.38380 4.08545 2.20186 -0.024003 -0.018527 0.027692 18.91558 4.08545 6.99382 0.024003 -0.018527 -0.027692 9.11703 4.12758 7.08670 0.024003 0.018527 -0.027692 9.58525 4.12758 2.29474 -0.024003 0.018527 0.027692 21.04311 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2.38113 0.098814 -0.027320 0.029238 20.20994 1.82442 5.89786 0.158686 -0.017911 -0.104521 18.08945 1.82442 3.29782 -0.158686 -0.017911 0.104521 8.29090 6.38862 3.39069 -0.158686 0.017911 0.104521 10.41138 6.38862 5.99074 0.158686 0.017911 -0.104521 19.11250 1.60938 6.96733 -0.054960 -0.057992 0.061756 19.18688 1.60938 2.22836 0.054960 -0.057992 -0.061756 9.38833 6.60365 2.32123 0.054960 0.057992 -0.061756 9.31395 6.60365 7.06020 -0.054960 0.057992 0.061756 3.68898 2.05400 3.16194 0.003886 -0.038837 -0.003957 15.01330 2.05400 6.21949 -0.003886 -0.038837 0.003957 24.81185 6.15903 6.12662 -0.003886 0.038837 0.003957 13.48753 6.15903 3.06906 0.003886 0.038837 -0.003957 22.31263 3.19953 2.54182 0.079449 0.020355 0.061757 15.98676 3.19953 6.65386 -0.079449 0.020355 -0.061757 6.18820 5.01350 6.74673 -0.079449 -0.020355 -0.061757 12.51407 5.01350 2.63470 0.079449 -0.020355 0.061757 12.95978 -0.00000 7.60355 -0.018545 -0.000000 0.002125 5.74250 -0.00000 1.77788 0.018545 -0.000000 -0.002125 12.02802 -0.00000 8.90836 -0.026631 -0.000000 0.035743 6.67426 -0.00000 0.47308 0.026631 -0.000000 -0.035743 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4532217453 eV energy without entropy= -688.4532217453 energy(sigma->0) = -688.45322175 d Force = 0.8778641E-02[ 0.799E-02, 0.957E-02] d Energy = 0.9324973E-02-0.546E-03 d Force =-0.2293026E+01[-0.229E+01,-0.230E+01] d Ewald =-0.5779484E+00-0.172E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009325 1 .order -0.009342 -0.010138 -0.008547 (g-gl).g = 0.108E+00 g.g = 0.996E-01 gl.gl = 0.560E-01 g(Force) = 0.977E-01 g(Stress)= 0.190E-02 ortho = 0.465E-03 gamma = 1.93050 trial = 0.10085 opt step = 0.40340 (harmonic = 0.64251) maximal distance =0.02233189 next E = -688.476192 (d E = -0.03229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9192856E-02 (-0.9972378E+00) number of electron 560.0000032 magnetization augmentation part 35.1736640 magnetization free energy = -0.676383960993E+03 energy without entropy= -0.676383960993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1792664E-01 (-0.2240337E-01) number of electron 560.0000032 magnetization augmentation part 35.1854021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 0.9993 free energy = -0.676401887635E+03 energy without entropy= -0.676401887635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1980580E-02 (-0.4960886E-03) number of electron 560.0000032 magnetization augmentation part 35.1891621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 1.0295 1.8137 free energy = -0.676399907055E+03 energy without entropy= -0.676399907055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3965939E-03 (-0.3420567E-03) number of electron 560.0000032 magnetization augmentation part 35.1883187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.1228 1.0114 1.0114 free energy = -0.676399510461E+03 energy without entropy= -0.676399510461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8877156E-05 (-0.4973623E-04) number of electron 560.0000032 magnetization augmentation part 35.1873000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.3346 1.0987 1.0987 0.8451 free energy = -0.676399501584E+03 energy without entropy= -0.676399501584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1338260E-04 (-0.1125789E-04) number of electron 560.0000032 magnetization augmentation part 35.1869180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 2.3913 0.9946 0.9946 1.1553 1.1553 free energy = -0.676399514967E+03 energy without entropy= -0.676399514967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3234236E-06 (-0.8909322E-06) number of electron 560.0000032 magnetization augmentation part 35.1869180 magnetization free energy = -0.676399515290E+03 energy without entropy= -0.676399515290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5190 2 -35.5190 3 -35.1968 4 -35.1968 5 -35.0746 6 -35.0746 7 -35.0746 8 -35.0746 9 -39.2383 10 -39.8189 11 -39.0707 12 -39.0707 13 -39.0012 14 -39.0012 15 -39.0012 16 -39.0012 17 -95.0444 18 -95.0444 19 -95.0444 20 -95.0444 21 -94.8989 22 -94.8989 23 -94.8989 24 -94.8989 25 -93.9809 26 -93.9809 27 -93.5741 28 -93.5741 29 -93.2975 30 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3.06293 -0.030523 -0.073470 -0.005829 22.32655 3.19785 2.53228 0.054378 0.004203 0.042903 15.99522 3.19785 6.64779 -0.054378 0.004203 -0.042903 6.19001 5.00707 6.74435 -0.054378 -0.004203 -0.042903 12.52135 5.00707 2.62884 0.054378 -0.004203 0.042903 12.97009 -0.00000 7.59854 -0.055890 -0.000000 0.046526 5.74127 -0.00000 1.77464 0.055890 -0.000000 -0.046526 12.03136 -0.00000 8.90525 0.008338 -0.000000 -0.021433 6.68000 -0.00000 0.46794 -0.008338 -0.000000 0.021433 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4712111165 eV energy without entropy= -688.4712111165 energy(sigma->0) = -688.47121112 d Force = 0.1647955E-01[ 0.898E-02, 0.240E-01] d Energy = 0.1798937E-01-0.151E-02 d Force =-0.6857594E+01[-0.684E+01,-0.688E+01] d Ewald =-0.1697421E+01-0.516E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9597196E-01 (-0.3988773E+01) number of electron 560.0000032 magnetization augmentation part 35.1595734 magnetization free energy = -0.676303543008E+03 energy without entropy= -0.676303543008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7173976E-01 (-0.9031597E-01) number of electron 560.0000032 magnetization augmentation part 35.1847675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 0.9960 free energy = -0.676375282771E+03 energy without entropy= -0.676375282771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7999676E-02 (-0.1991092E-02) number of electron 560.0000032 magnetization augmentation part 35.1895889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 1.0311 1.8107 free energy = -0.676367283095E+03 energy without entropy= -0.676367283095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1633223E-02 (-0.1386862E-02) number of electron 560.0000032 magnetization augmentation part 35.1871102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.1102 1.0098 1.0098 free energy = -0.676365649871E+03 energy without entropy= -0.676365649871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5181302E-04 (-0.2039118E-03) number of electron 560.0000032 magnetization augmentation part 35.1851106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.3190 1.0961 1.0961 0.8483 free energy = -0.676365598058E+03 energy without entropy= -0.676365598058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4672390E-04 (-0.4379259E-04) number of electron 560.0000032 magnetization augmentation part 35.1843667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.3851 1.0172 1.0172 1.1658 1.1658 free energy = -0.676365644782E+03 energy without entropy= -0.676365644782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.6821138E-06 (-0.4232131E-05) number of electron 560.0000032 magnetization augmentation part 35.1843667 magnetization free energy = -0.676365644100E+03 energy without entropy= -0.676365644100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5281 2 -35.5281 3 -35.2025 4 -35.2025 5 -35.0771 6 -35.0771 7 -35.0771 8 -35.0771 9 -39.2199 10 -39.8215 11 -39.0512 12 -39.0512 13 -38.9724 14 -38.9724 15 -38.9724 16 -38.9724 17 -95.0337 18 -95.0337 19 -95.0337 20 -95.0337 21 -94.8941 22 -94.8941 23 -94.8941 24 -94.8941 25 -93.9995 26 -93.9995 27 -93.5794 28 -93.5794 29 -93.2951 30 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-0.098855 -0.291203 -0.010517 22.35441 3.19450 2.51319 0.003782 -0.027500 0.005086 16.01214 3.19450 6.63566 -0.003782 -0.027500 -0.005086 6.19364 4.99421 6.73958 -0.003782 0.027500 -0.005086 12.53590 4.99421 2.61711 0.003782 0.027500 0.005086 12.99073 -0.00000 7.58853 -0.129014 0.000000 0.133477 5.73881 -0.00000 1.76816 0.129014 0.000000 -0.133477 12.03805 -0.00000 8.89903 0.079067 0.000000 -0.138599 6.69149 -0.00000 0.45766 -0.079067 -0.000000 0.138599 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4606697521 eV energy without entropy= -688.4606697521 energy(sigma->0) = -688.46066975 d Force =-0.1286933E-01[-0.437E-01, 0.180E-01] d Energy =-0.1054136E-01-0.233E-02 d Force =-0.1361830E+02[-0.135E+02,-0.137E+02] d Ewald =-0.3236489E+01-0.104E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1904277E-02 (-0.1796388E+01) number of electron 560.0000036 magnetization augmentation part 35.2074714 magnetization free energy = -0.676367549059E+03 energy without entropy= -0.676367549059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3225612E-01 (-0.3999686E-01) number of electron 560.0000036 magnetization augmentation part 35.1928342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 0.9955 free energy = -0.676399805182E+03 energy without entropy= -0.676399805182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3659531E-02 (-0.9263125E-03) number of electron 560.0000036 magnetization augmentation part 35.1831841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 1.0316 1.7806 free energy = -0.676396145651E+03 energy without entropy= -0.676396145651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7821493E-03 (-0.5798146E-03) number of electron 560.0000036 magnetization augmentation part 35.1832109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 2.1546 1.0179 1.0179 free energy = -0.676395363502E+03 energy without entropy= -0.676395363502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1630274E-04 (-0.8486696E-04) number of electron 560.0000036 magnetization augmentation part 35.1844685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 2.3660 1.1061 1.1061 0.8352 free energy = -0.676395347199E+03 energy without entropy= -0.676395347199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1325158E-04 (-0.1731306E-04) number of electron 560.0000036 magnetization augmentation part 35.1850601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.4006 0.9356 0.9356 1.1812 1.1812 free energy = -0.676395360451E+03 energy without entropy= -0.676395360451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.5646114E-05 (-0.1530589E-05) number of electron 560.0000036 magnetization augmentation part 35.1850601 magnetization free energy = -0.676395354805E+03 energy without entropy= -0.676395354805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5230 2 -35.5230 3 -35.2003 4 -35.2003 5 -35.0758 6 -35.0758 7 -35.0758 8 -35.0758 9 -39.2320 10 -39.8200 11 -39.0635 12 -39.0635 13 -38.9912 14 -38.9912 15 -38.9912 16 -38.9912 17 -95.0403 18 -95.0403 19 -95.0403 20 -95.0403 21 -94.8974 22 -94.8974 23 -94.8974 24 -94.8974 25 -93.9861 26 -93.9861 27 -93.5750 28 -93.5750 29 -93.2977 30 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-0.145589 -0.007190 22.33571 3.19675 2.52601 0.037840 -0.006410 0.030871 16.00078 3.19675 6.64380 -0.037840 -0.006410 -0.030871 6.19120 5.00285 6.74278 -0.037840 0.006410 -0.030871 12.52613 5.00285 2.62498 0.037840 0.006410 0.030871 12.97688 -0.00000 7.59525 -0.080062 0.000000 0.075312 5.74046 -0.00000 1.77251 0.080062 0.000000 -0.075312 12.03356 -0.00000 8.90320 0.031401 0.000000 -0.060056 6.68378 -0.00000 0.46456 -0.031401 0.000000 0.060056 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4747078399 eV energy without entropy= -688.4747078399 energy(sigma->0) = -688.47470784 d Force = 0.1527849E-01[ 0.122E-02, 0.293E-01] d Energy = 0.1403809E-01 0.124E-02 d Force = 0.9072165E+01[ 0.911E+01, 0.904E+01] d Ewald = 0.2122172E+01 0.695E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4141144E-02 (-0.1511724E+00) number of electron 560.0000035 magnetization augmentation part 35.1765261 magnetization free energy = -0.676399501595E+03 energy without entropy= -0.676399501595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2612623E-02 (-0.3509683E-02) number of electron 560.0000035 magnetization augmentation part 35.1795522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.676402114218E+03 energy without entropy= -0.676402114218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3692336E-03 (-0.9280757E-04) number of electron 560.0000035 magnetization augmentation part 35.1788152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 1.0666 1.8759 free energy = -0.676401744985E+03 energy without entropy= -0.676401744985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7931699E-04 (-0.5563547E-04) number of electron 560.0000035 magnetization augmentation part 35.1777964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 2.3759 1.0382 1.0382 free energy = -0.676401665668E+03 energy without entropy= -0.676401665668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6981791E-06 (-0.9153008E-05) number of electron 560.0000035 magnetization augmentation part 35.1777964 magnetization free energy = -0.676401666366E+03 energy without entropy= -0.676401666366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5208 2 -35.5208 3 -35.1979 4 -35.1979 5 -35.0728 6 -35.0728 7 -35.0728 8 -35.0728 9 -39.2235 10 -39.8211 11 -39.0638 12 -39.0638 13 -38.9905 14 -38.9905 15 -38.9905 16 -38.9905 17 -95.0465 18 -95.0465 19 -95.0465 20 -95.0465 21 -94.8996 22 -94.8996 23 -94.8996 24 -94.8996 25 -93.9817 26 -93.9817 27 -93.5751 28 -93.5751 29 -93.2983 30 -93.2983 31 -93.2983 32 -93.2983 33 -74.4493 34 -74.4493 35 -74.4493 36 -74.4493 37 -74.4996 38 -74.4996 39 -74.4996 40 -74.4996 41 -74.5427 42 -74.5427 43 -74.5427 44 -74.5427 45 -74.6836 46 -74.6836 47 -74.6836 48 -74.6836 49 -74.6065 50 -74.6065 51 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----------------------------------------------------------------------------------------------- 0.220E-11 -.172E-09 0.301E-09 -.172E-12 0.149E-12 0.711E-13 0.533E-14 -.160E-13 -.124E-13 -.291E-11 0.995E-11 -.388E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26838 -0.00000 3.90089 -0.036439 -0.000000 -0.010601 5.45367 -0.00000 5.46411 0.036439 -0.000000 0.010601 2.92412 -0.00000 8.87258 -0.013280 -0.000000 -0.034265 15.79794 -0.00000 0.49243 0.013280 -0.000000 0.034265 22.68448 5.05624 7.84299 -0.017704 -0.016060 -0.004488 15.66321 5.05624 1.32104 0.017704 -0.016060 0.004488 5.85039 3.14015 1.42153 0.017704 0.016060 0.004488 12.87166 3.14015 7.94348 -0.017704 0.016060 -0.004488 9.36103 -0.00000 4.68250 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.45462 4.09820 4.73274 -0.000000 -0.000000 -0.000000 14.26743 4.09820 4.63226 -0.000000 -0.000000 -0.000000 19.40863 4.07324 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13.24471 1.80434 1.18781 -0.036998 -0.008874 -0.001029 20.18317 3.81400 8.55727 0.022087 -0.017353 0.065161 18.16451 3.81400 0.60677 -0.022087 -0.017353 -0.065161 8.35170 4.38240 0.70725 -0.022087 0.017353 -0.065161 10.37035 4.38240 8.65775 0.022087 0.017353 0.065161 20.65839 4.35695 3.80773 0.023349 -0.043909 -0.068497 17.68929 4.35695 5.35631 -0.023349 -0.043909 0.068497 7.87648 3.83944 5.45679 -0.023349 0.043909 0.068497 10.84558 3.83944 3.90821 0.023349 0.043909 -0.068497 20.50420 5.15237 6.08653 -0.022446 0.016788 0.107593 17.84349 5.15237 3.07750 0.022446 0.016788 -0.107593 8.03067 3.04402 3.17799 0.022446 -0.016788 -0.107593 10.69138 3.04402 6.18702 -0.022446 -0.016788 0.107593 20.61264 6.75679 4.24981 0.060894 0.081510 -0.110930 17.73504 6.75679 4.91423 -0.060894 0.081510 0.110930 7.92223 1.43961 5.01471 -0.060894 -0.081510 0.110930 10.79983 1.43961 4.35029 0.060894 -0.081510 -0.110930 20.13335 1.42361 9.05630 -0.044593 -0.062153 -0.081357 18.21434 1.42361 0.10774 0.044593 -0.062153 0.081357 8.40152 6.77279 0.20822 0.044593 0.062153 0.081357 10.32053 6.77279 9.15678 -0.044593 0.062153 -0.081357 21.04698 3.06838 1.30131 -0.049659 -0.026493 0.013078 17.30071 3.06838 7.86272 0.049659 -0.026493 -0.013078 7.48789 5.12801 7.96321 0.049659 0.026493 -0.013078 11.23416 5.12801 1.40180 -0.049659 0.026493 0.013078 22.55715 5.48327 4.84282 -0.064138 0.038961 -0.072075 15.79053 5.48327 4.32122 0.064138 0.038961 0.072075 5.97772 2.71312 4.42170 0.064138 -0.038961 0.072075 12.74434 2.71312 4.94330 -0.064138 -0.038961 -0.072075 3.40342 2.71286 0.13150 0.040337 0.022845 -0.031968 15.31864 2.71286 9.23350 -0.040337 0.022845 0.031968 25.13145 5.48353 9.13302 -0.040337 -0.022845 0.031968 13.21623 5.48353 0.03102 0.040337 -0.022845 -0.031968 0.75776 -0.00000 2.18353 0.022360 -0.000000 -0.071250 17.96430 -0.00000 7.18148 -0.022360 -0.000000 0.071250 9.75163 -0.00000 6.70380 -0.001294 -0.000000 0.093571 8.97042 -0.00000 2.66121 0.001294 -0.000000 -0.093571 3.55583 2.87500 6.17221 -0.008556 -0.012811 -0.035161 15.16622 2.87500 3.19280 0.008556 -0.012811 0.035161 24.97904 5.32139 3.09231 0.008556 0.012811 0.035161 13.36865 5.32139 6.07172 -0.008556 0.012811 -0.035161 20.03034 5.90330 1.45971 0.038843 0.048916 -0.006115 18.31734 5.90330 7.70433 -0.038843 0.048916 0.006115 8.50453 2.29309 7.80481 -0.038843 -0.048916 0.006115 10.21753 2.29309 1.56019 0.038843 -0.048916 -0.006115 19.41432 2.20081 6.22647 0.009219 0.016753 -0.035919 18.93337 2.20081 2.93757 -0.009219 0.016753 0.035919 9.12055 5.99558 3.03805 -0.009219 -0.016753 0.035919 9.60150 5.99558 6.32696 0.009219 -0.016753 -0.035919 3.54587 3.01825 3.23851 0.015312 -0.015195 -0.009630 15.17618 3.01825 6.12650 -0.015312 -0.015195 0.009630 24.98900 5.17814 6.02601 -0.015312 0.015195 0.009630 13.35869 5.17814 3.13802 0.015312 0.015195 -0.009630 12.04072 -0.00000 7.92042 -0.009936 -0.000000 0.020078 6.68133 -0.00000 1.44458 0.009936 -0.000000 -0.020078 1.74868 -0.00000 2.13493 -0.029738 -0.000000 -0.059537 16.97337 -0.00000 7.23008 0.029738 -0.000000 0.059537 0.59085 -0.00000 3.14870 -0.024595 -0.000000 -0.089519 18.13121 -0.00000 6.21630 0.024595 -0.000000 0.089519 10.67647 -0.00000 7.09800 0.132451 -0.000000 -0.054175 8.04558 -0.00000 2.26700 -0.132451 -0.000000 0.054175 9.18222 -0.00000 7.49194 -0.055180 -0.000000 -0.011919 9.53983 -0.00000 1.87306 0.055180 -0.000000 0.011919 4.19052 2.52173 6.86539 0.038124 -0.028799 0.051099 14.53153 2.52173 2.49961 -0.038124 -0.028799 -0.051099 24.34435 5.67466 2.39913 -0.038124 0.028799 -0.051099 14.00334 5.67466 6.76491 0.038124 0.028799 0.051099 2.98470 2.11240 5.92450 0.034144 -0.025930 -0.021712 15.73735 2.11240 3.44051 -0.034144 -0.025930 0.021712 25.55017 6.08400 3.34002 -0.034144 0.025930 0.021712 12.79752 6.08400 5.82401 0.034144 0.025930 -0.021712 20.99046 5.95367 1.21385 0.012142 -0.026771 0.001715 17.35722 5.95367 7.95018 -0.012142 -0.026771 -0.001715 7.54441 2.24272 8.05067 -0.012142 0.026771 -0.001715 11.17765 2.24272 1.31434 0.012142 0.026771 0.001715 19.95996 6.42828 2.28635 0.072292 -0.025917 0.014091 18.38773 6.42828 6.87768 -0.072292 -0.025917 -0.014091 8.57491 1.76812 6.97817 -0.072292 0.025917 -0.014091 10.14714 1.76812 2.38684 0.072292 0.025917 0.014091 20.23899 1.82148 5.85671 -0.025066 0.030321 0.007109 18.10870 1.82148 3.30733 0.025066 0.030321 -0.007109 8.29588 6.37491 3.40781 0.025066 -0.030321 -0.007109 10.42617 6.37491 5.95719 -0.025066 -0.030321 0.007109 19.15783 1.60066 6.95797 0.023997 -0.007652 -0.052712 19.18986 1.60066 2.20607 -0.023997 -0.007652 0.052712 9.37704 6.59573 2.30655 -0.023997 0.007652 0.052712 9.34501 6.59573 7.05845 0.023997 0.007652 -0.052712 3.69400 2.04406 3.15703 -0.051539 0.098650 -0.015358 15.02806 2.04406 6.20797 0.051539 0.098650 0.015358 24.84087 6.15233 6.10749 0.051539 -0.098650 0.015358 13.50681 6.15233 3.05655 -0.051539 -0.098650 -0.015358 22.34297 3.19598 2.52261 0.016198 -0.008792 0.015466 16.00472 3.19598 6.64143 -0.016198 -0.008792 -0.015466 6.19190 5.00041 6.74191 -0.016198 0.008792 -0.015466 12.53015 5.00041 2.62309 0.016198 0.008792 0.015466 12.98083 -0.00000 7.59440 -0.059224 -0.000000 0.077690 5.74123 -0.00000 1.77061 0.059224 -0.000000 -0.077690 12.03593 -0.00000 8.90182 0.041260 -0.000000 -0.039152 6.68612 -0.00000 0.46318 -0.041260 -0.000000 0.039152 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4846816445 eV energy without entropy= -688.4846816445 energy(sigma->0) = -688.48468164 d Force = 0.9552347E-02[ 0.782E-02, 0.113E-01] d Energy = 0.9973805E-02-0.421E-03 d Force = 0.3777392E+01[ 0.378E+01, 0.378E+01] d Ewald = 0.5031213E+01-0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009974 1 .order -0.009998 -0.011867 -0.008130 (g-gl).g = 0.550E-01 g.g = 0.585E-01 gl.gl = 0.996E-01 g(Force) = 0.578E-01 g(Stress)= 0.762E-03 ortho = 0.872E-03 gamma = 0.55208 trial = 0.20112 opt step = 0.63866 (harmonic = 0.63866) maximal distance =0.02077576 next E = -688.493549 (d E = -0.01884) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9747109E-02 (-0.7159217E+00) number of electron 560.0000030 magnetization augmentation part 35.1591892 magnetization free energy = -0.676391918558E+03 energy without entropy= -0.676391918558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1257477E-01 (-0.1674668E-01) number of electron 560.0000030 magnetization augmentation part 35.1657879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 0.9546 free energy = -0.676404493332E+03 energy without entropy= -0.676404493332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1687277E-02 (-0.4333581E-03) number of electron 560.0000031 magnetization augmentation part 35.1635736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 1.0650 1.8793 free energy = -0.676402806056E+03 energy without entropy= -0.676402806056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3766711E-03 (-0.2656008E-03) number of electron 560.0000031 magnetization augmentation part 35.1611467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 2.3726 1.0342 1.0342 free energy = -0.676402429385E+03 energy without entropy= -0.676402429385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1917069E-06 (-0.4407469E-04) number of electron 560.0000031 magnetization augmentation part 35.1623756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.5359 1.0996 1.0996 0.8215 free energy = -0.676402429193E+03 energy without entropy= -0.676402429193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4021225E-05 (-0.6848928E-05) number of electron 560.0000031 magnetization augmentation part 35.1623756 magnetization free energy = -0.676402433214E+03 energy without entropy= -0.676402433214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5168 2 -35.5168 3 -35.1941 4 -35.1941 5 -35.0660 6 -35.0661 7 -35.0660 8 -35.0661 9 -39.2049 10 -39.8248 11 -39.0640 12 -39.0640 13 -38.9891 14 -38.9891 15 -38.9891 16 -38.9891 17 -95.0590 18 -95.0590 19 -95.0590 20 -95.0590 21 -94.9041 22 -94.9041 23 -94.9041 24 -94.9041 25 -93.9717 26 -93.9717 27 -93.5745 28 -93.5745 29 -93.2997 30 -93.2997 31 -93.2997 32 -93.2997 33 -74.4495 34 -74.4495 35 -74.4495 36 -74.4495 37 -74.5213 38 -74.5213 39 -74.5213 40 -74.5213 41 -74.5542 42 -74.5542 43 -74.5542 44 -74.5542 45 -74.6823 46 -74.6823 47 -74.6823 48 -74.6823 49 -74.6194 50 -74.6194 51 -74.6194 52 -74.6194 53 -74.5476 54 -74.5476 55 -74.5476 56 -74.5476 57 -74.6201 58 -74.6201 59 -74.6201 60 -74.6201 61 -74.1930 62 -74.1930 63 -74.1930 64 -74.1930 65 -75.7422 66 -75.7422 67 -75.2723 68 -75.2723 69 -75.2367 70 -75.2367 71 -75.2367 72 -75.2367 73 -74.8865 74 -74.8865 75 -74.8865 76 -74.8865 77 -75.2330 78 -75.2330 79 -75.2330 80 -75.2330 81 -75.0691 82 -75.0691 83 -75.0691 84 -75.0691 85 -75.1761 86 -75.1761 87 -39.0055 88 -39.0055 89 -39.5718 90 -39.5718 91 -38.2360 92 -38.2360 93 -39.4233 94 -39.4233 95 -38.3228 96 -38.3229 97 -38.3228 98 -38.3229 99 -38.9023 100 -38.9023 101 -38.9023 102 -38.9023 103 -38.1945 104 -38.1945 105 -38.1945 106 -38.1945 107 -38.6914 108 -38.6914 109 -38.6914 110 -38.6914 111 -38.8647 112 -38.8647 113 -38.8647 114 -38.8647 115 -38.9023 116 -38.9023 117 -38.9023 118 -38.9023 119 -38.6742 120 -38.6742 121 -38.6742 122 -38.6742 123 -38.3312 124 -38.3312 125 -38.3312 126 -38.3312 127 -38.6481 128 -38.6481 129 -38.8702 130 -38.8702 E-fermi : -0.2557 XC(G=0): -8.5037 alpha+bet : -7.6645 Fermi energy: -0.2556880651 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2324 2.00000 2 -28.2324 2.00000 3 -27.9271 2.00000 4 -27.9271 2.00000 5 -27.7959 2.00000 6 -27.7959 2.00000 7 -27.7894 2.00000 8 -27.7894 2.00000 9 -23.4674 2.00000 10 -23.4586 2.00000 11 -23.3994 2.00000 12 -23.3972 2.00000 13 -23.2908 2.00000 14 -23.2840 2.00000 15 -23.2304 2.00000 16 -23.2251 2.00000 17 -20.4785 2.00000 18 -20.4685 2.00000 19 -20.2270 2.00000 20 -20.2086 2.00000 21 -19.9473 2.00000 22 -19.9472 2.00000 23 -19.9441 2.00000 24 -19.9322 2.00000 25 -19.8719 2.00000 26 -19.8676 2.00000 27 -19.8570 2.00000 28 -19.8489 2.00000 29 -19.7602 2.00000 30 -19.7585 2.00000 31 -19.7348 2.00000 32 -19.7334 2.00000 33 -19.7112 2.00000 34 -19.7092 2.00000 35 -19.6643 2.00000 36 -19.6502 2.00000 37 -19.5205 2.00000 38 -19.5203 2.00000 39 -19.3231 2.00000 40 -19.2944 2.00000 41 -19.2574 2.00000 42 -19.2565 2.00000 43 -19.2223 2.00000 44 -19.2203 2.00000 45 -19.2106 2.00000 46 -19.2044 2.00000 47 -19.1916 2.00000 48 -19.1538 2.00000 49 -19.1501 2.00000 50 -19.1302 2.00000 51 -19.1255 2.00000 52 -19.1048 2.00000 53 -19.0955 2.00000 54 -19.0810 2.00000 55 -19.0637 2.00000 56 -19.0387 2.00000 57 -19.0305 2.00000 58 -19.0276 2.00000 59 -18.9817 2.00000 60 -18.9672 2.00000 61 -18.9245 2.00000 62 -18.9104 2.00000 63 -13.6245 2.00000 64 -13.6236 2.00000 65 -13.1043 2.00000 66 -13.1041 2.00000 67 -13.0261 2.00000 68 -13.0240 2.00000 69 -12.9026 2.00000 70 -12.9010 2.00000 71 -11.7402 2.00000 72 -11.7399 2.00000 73 -11.7262 2.00000 74 -11.7244 2.00000 75 -11.7051 2.00000 76 -11.7050 2.00000 77 -11.4620 2.00000 78 -11.4600 2.00000 79 -11.4289 2.00000 80 -11.4253 2.00000 81 -11.4174 2.00000 82 -11.4160 2.00000 83 -11.3810 2.00000 84 -11.3757 2.00000 85 -11.3398 2.00000 86 -11.3357 2.00000 87 -11.3053 2.00000 88 -11.3037 2.00000 89 -11.2909 2.00000 90 -11.2903 2.00000 91 -11.2884 2.00000 92 -11.2847 2.00000 93 -11.2709 2.00000 94 -11.2701 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2.00000 145 -6.1361 2.00000 146 -6.1142 2.00000 147 -5.9407 2.00000 148 -5.8970 2.00000 149 -5.6379 2.00000 150 -5.6347 2.00000 151 -5.4481 2.00000 152 -5.4289 2.00000 153 -5.4268 2.00000 154 -5.3571 2.00000 155 -5.0671 2.00000 156 -4.9990 2.00000 157 -4.9979 2.00000 158 -4.8029 2.00000 159 -4.7792 2.00000 160 -4.7658 2.00000 161 -4.7273 2.00000 162 -4.5830 2.00000 163 -4.5736 2.00000 164 -4.5260 2.00000 165 -4.4428 2.00000 166 -4.4134 2.00000 167 -4.2684 2.00000 168 -4.2614 2.00000 169 -3.9630 2.00000 170 -3.8700 2.00000 171 -3.7711 2.00000 172 -3.7365 2.00000 173 -3.6533 2.00000 174 -3.6464 2.00000 175 -3.6214 2.00000 176 -3.6108 2.00000 177 -3.5984 2.00000 178 -3.5472 2.00000 179 -3.5330 2.00000 180 -3.5303 2.00000 181 -3.4890 2.00000 182 -3.4378 2.00000 183 -3.4019 2.00000 184 -3.3840 2.00000 185 -3.3678 2.00000 186 -3.3324 2.00000 187 -3.2893 2.00000 188 -3.2470 2.00000 189 -3.2269 2.00000 190 -3.1828 2.00000 191 -3.1639 2.00000 192 -3.1351 2.00000 193 -3.1344 2.00000 194 -3.1149 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0.017710 12.53890 4.99511 2.61898 -0.030898 0.013921 -0.017710 12.98942 -0.00000 7.59254 -0.013913 0.000000 0.082979 5.74290 -0.00000 1.76647 0.013913 0.000000 -0.082979 12.04110 -0.00000 8.89882 0.062400 0.000000 0.005528 6.69121 -0.00000 0.46018 -0.062400 0.000000 -0.005528 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4934314749 eV energy without entropy= -688.4934314749 energy(sigma->0) = -688.49343147 d Force = 0.8716216E-02[ 0.420E-03, 0.170E-01] d Energy = 0.8749830E-02-0.336E-04 d Force = 0.8196957E+01[ 0.819E+01, 0.821E+01] d Ewald = 0.1092716E+02-0.273E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1564224E-02 (-0.2642244E+00) number of electron 560.0000024 magnetization augmentation part 35.1537088 magnetization free energy = -0.676403993417E+03 energy without entropy= -0.676403993417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4466447E-02 (-0.5838049E-02) number of electron 560.0000024 magnetization augmentation part 35.1629392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.676408459864E+03 energy without entropy= -0.676408459864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4754603E-03 (-0.1302934E-03) number of electron 560.0000024 magnetization augmentation part 35.1645077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 1.0091 1.9242 free energy = -0.676407984404E+03 energy without entropy= -0.676407984404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1069376E-03 (-0.9337398E-04) number of electron 560.0000024 magnetization augmentation part 35.1634512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 2.2052 0.9345 0.9345 free energy = -0.676407877466E+03 energy without entropy= -0.676407877466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1431232E-05 (-0.1429036E-04) number of electron 560.0000024 magnetization augmentation part 35.1629968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.3509 1.0680 1.0680 0.8526 free energy = -0.676407878898E+03 energy without entropy= -0.676407878898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2591485E-05 (-0.4006352E-05) number of electron 560.0000024 magnetization augmentation part 35.1629968 magnetization free energy = -0.676407881489E+03 energy without entropy= -0.676407881489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5152 2 -35.5152 3 -35.1922 4 -35.1922 5 -35.0646 6 -35.0646 7 -35.0646 8 -35.0646 9 -39.2005 10 -39.8058 11 -39.0664 12 -39.0664 13 -38.9872 14 -38.9872 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2.00000 273 -0.8393 2.00000 274 -0.8358 2.00000 275 -0.7448 2.00000 276 -0.7195 2.00000 277 -0.7172 2.00000 278 -0.7137 2.00000 279 -0.5860 2.00000 280 -0.5689 2.00000 281 4.3433 0.00000 282 5.3605 0.00000 283 5.6121 0.00000 284 6.0146 0.00000 285 6.1856 0.00000 286 6.2503 0.00000 287 6.2819 0.00000 288 6.4221 0.00000 289 6.4318 0.00000 290 6.5014 0.00000 291 6.7824 0.00000 292 6.8085 0.00000 293 6.8762 0.00000 294 6.9460 0.00000 295 7.0565 0.00000 296 7.1101 0.00000 297 7.1402 0.00000 298 7.2075 0.00000 299 7.2847 0.00000 300 7.3766 0.00000 301 7.4700 0.00000 302 7.4815 0.00000 303 7.5052 0.00000 304 7.5495 0.00000 305 7.5787 0.00000 306 7.6074 0.00000 307 7.6285 0.00000 308 7.6502 0.00000 309 7.7338 0.00000 310 7.7703 0.00000 311 7.7803 0.00000 312 7.8063 0.00000 313 7.8453 0.00000 314 7.8575 0.00000 315 7.9659 0.00000 316 7.9672 0.00000 317 7.9753 0.00000 318 7.9812 0.00000 319 8.0033 0.00000 320 8.0309 0.00000 321 8.0358 0.00000 322 8.0487 0.00000 323 8.1415 0.00000 324 8.1501 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3.69535 2.04151 3.15398 -0.042943 -0.028784 -0.033639 15.03986 2.04151 6.20226 0.042943 -0.028784 0.033639 24.86202 6.14348 6.09698 0.042943 0.028784 0.033639 13.51751 6.14348 3.04870 -0.042943 0.028784 -0.033639 22.36359 3.19300 2.51163 -0.029190 -0.012061 -0.014822 16.01593 3.19300 6.63405 0.029190 -0.012061 0.014822 6.19378 4.99199 6.73933 0.029190 0.012061 0.014822 12.54144 4.99199 2.61691 -0.029190 0.012061 -0.014822 12.99210 -0.00000 7.59268 0.003874 -0.000000 0.076079 5.74311 -0.00000 1.76355 -0.003874 -0.000000 -0.076079 12.04290 -0.00000 8.89756 0.060623 -0.000000 0.015497 6.69231 -0.00000 0.45868 -0.060623 -0.000000 -0.015497 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5057266281 eV energy without entropy= -688.5057266281 energy(sigma->0) = -688.50572663 d Force = 0.1209768E-01[ 0.106E-01, 0.136E-01] d Energy = 0.1229515E-01-0.197E-03 d Force = 0.3598262E+00[ 0.365E+00, 0.355E+00] d Ewald = 0.3291709E+01-0.293E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012295 1 .order -0.012265 -0.013679 -0.010850 (g-gl).g = 0.655E-01 g.g = 0.661E-01 gl.gl = 0.585E-01 g(Force) = 0.642E-01 g(Stress)= 0.193E-02 ortho =-0.548E-03 gamma = 1.11879 trial = 0.20887 opt step = 0.83549 (harmonic = 1.01022) maximal distance =0.03276813 next E = -688.526510 (d E = -0.03308) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3532214E-01 (-0.2374033E+01) number of electron 560.0000007 magnetization augmentation part 35.1378952 magnetization free energy = -0.676372556756E+03 energy without entropy= -0.676372556756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3978206E-01 (-0.5249398E-01) number of electron 560.0000007 magnetization augmentation part 35.1667870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.676412338812E+03 energy without entropy= -0.676412338812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4271743E-02 (-0.1147666E-02) number of electron 560.0000007 magnetization augmentation part 35.1693623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 1.0084 1.9529 free energy = -0.676408067069E+03 energy without entropy= -0.676408067069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1007600E-02 (-0.8526634E-03) number of electron 560.0000007 magnetization augmentation part 35.1653089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 2.2147 0.9354 0.9354 free energy = -0.676407059469E+03 energy without entropy= -0.676407059469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8689713E-05 (-0.1319634E-03) number of electron 560.0000007 magnetization augmentation part 35.1639627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.3503 1.0667 1.0667 0.8566 free energy = -0.676407050779E+03 energy without entropy= -0.676407050779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.9335025E-05 (-0.3707059E-04) number of electron 560.0000007 magnetization augmentation part 35.1642434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.4575 1.0491 1.0491 1.0833 1.0833 free energy = -0.676407060115E+03 energy without entropy= -0.676407060115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4642643E-05 (-0.4007415E-05) number of electron 560.0000007 magnetization augmentation part 35.1642434 magnetization free energy = -0.676407055472E+03 energy without entropy= -0.676407055472E+03 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0.055242 0.000000 0.046740 6.69561 -0.00000 0.45419 -0.055242 0.000000 -0.046740 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5254713953 eV energy without entropy= -688.5254713953 energy(sigma->0) = -688.52547140 d Force = 0.1804665E-01[ 0.438E-02, 0.317E-01] d Energy = 0.1974477E-01-0.170E-02 d Force = 0.1119417E+01[ 0.117E+01, 0.107E+01] d Ewald = 0.9959406E+01-0.884E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1858209E-02 (-0.5524297E+00) number of electron 560.0000004 magnetization augmentation part 35.1493818 magnetization free energy = -0.676408918324E+03 energy without entropy= -0.676408918324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8847138E-02 (-0.1228530E-01) number of electron 560.0000004 magnetization augmentation part 35.1639661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 1.0916 free energy = -0.676417765462E+03 energy without entropy= -0.676417765462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1314961E-02 (-0.3416142E-03) number of electron 560.0000004 magnetization augmentation part 35.1724458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 1.0477 1.9050 free energy = -0.676416450501E+03 energy without entropy= -0.676416450501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2422214E-03 (-0.1652682E-03) number of electron 560.0000004 magnetization augmentation part 35.1709198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.3055 1.0583 1.0583 free energy = -0.676416208280E+03 energy without entropy= -0.676416208280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.6535120E-06 (-0.2862682E-04) number of electron 560.0000004 magnetization augmentation part 35.1687198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.3894 1.1338 1.1338 0.8500 free energy = -0.676416208933E+03 energy without entropy= -0.676416208933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3529371E-05 (-0.4375388E-05) number of electron 560.0000004 magnetization augmentation part 35.1687198 magnetization free energy = -0.676416212462E+03 energy without entropy= -0.676416212462E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5039 2 -35.5039 3 -35.1903 4 -35.1903 5 -35.0574 6 -35.0574 7 -35.0574 8 -35.0574 9 -39.1782 10 -39.7482 11 -39.0614 12 -39.0614 13 -38.9826 14 -38.9826 15 -38.9826 16 -38.9826 17 -95.0655 18 -95.0655 19 -95.0655 20 -95.0655 21 -94.8894 22 -94.8894 23 -94.8894 24 -94.8894 25 -93.9646 26 -93.9646 27 -93.5669 28 -93.5669 29 -93.2824 30 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-0.030392 -0.021999 -0.015692 22.38625 3.18665 2.49586 0.006727 0.004559 0.012930 16.02929 3.18665 6.62401 -0.006727 0.004559 -0.012930 6.19630 4.97755 6.73577 -0.006727 -0.004559 -0.012930 12.55326 4.97755 2.60762 0.006727 -0.004559 0.012930 13.00589 -0.00000 7.59353 -0.002374 0.000000 0.055813 5.74367 -0.00000 1.74987 0.002374 0.000000 -0.055813 12.05268 -0.00000 8.89189 0.034728 0.000000 0.005872 6.69688 -0.00000 0.45150 -0.034728 0.000000 -0.005872 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5458407375 eV energy without entropy= -688.5458407375 energy(sigma->0) = -688.54584074 d Force = 0.1933957E-01[ 0.139E-01, 0.248E-01] d Energy = 0.2036934E-01-0.103E-02 d Force =-0.8310333E+01[-0.830E+01,-0.832E+01] d Ewald =-0.2452276E+01-0.586E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020369 1 .order -0.020407 -0.026469 -0.014345 (g-gl).g = 0.656E-01 g.g = 0.785E-01 gl.gl = 0.661E-01 g(Force) = 0.772E-01 g(Stress)= 0.137E-02 ortho = 0.113E-01 gamma = 0.99315 trial = 0.29501 opt step = 0.64408 (harmonic = 0.64408) maximal distance =0.02643393 next E = -688.554366 (d E = -0.02889) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1489086E-01 (-0.7732272E+00) number of electron 560.0000004 magnetization augmentation part 35.1513608 magnetization free energy = -0.676401318069E+03 energy without entropy= -0.676401318069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1229561E-01 (-0.1715875E-01) number of electron 560.0000004 magnetization augmentation part 35.1688258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 1.0939 free energy = -0.676413613684E+03 energy without entropy= -0.676413613684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1847648E-02 (-0.4782362E-03) number of electron 560.0000004 magnetization augmentation part 35.1787703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 1.0473 1.9148 free energy = -0.676411766035E+03 energy without entropy= -0.676411766035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3482214E-03 (-0.2296151E-03) number of electron 560.0000004 magnetization augmentation part 35.1768934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 2.3141 1.0602 1.0602 free energy = -0.676411417814E+03 energy without entropy= -0.676411417814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.7491326E-06 (-0.4080842E-04) number of electron 560.0000004 magnetization augmentation part 35.1742682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.3913 1.1346 1.1346 0.8475 free energy = -0.676411417065E+03 energy without entropy= -0.676411417065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3487570E-05 (-0.6269584E-05) number of electron 560.0000004 magnetization augmentation part 35.1742682 magnetization free energy = -0.676411420552E+03 energy without entropy= -0.676411420552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4931 2 -35.4931 3 -35.1960 4 -35.1960 5 -35.0512 6 -35.0512 7 -35.0512 8 -35.0512 9 -39.1656 10 -39.7561 11 -39.0427 12 -39.0427 13 -38.9872 14 -38.9872 15 -38.9872 16 -38.9872 17 -95.0545 18 -95.0545 19 -95.0545 20 -95.0545 21 -94.8874 22 -94.8874 23 -94.8874 24 -94.8874 25 -93.9735 26 -93.9735 27 -93.5696 28 -93.5696 29 -93.2719 30 -93.2719 31 -93.2719 32 -93.2719 33 -74.4160 34 -74.4160 35 -74.4160 36 -74.4160 37 -74.5307 38 -74.5307 39 -74.5307 40 -74.5307 41 -74.5829 42 -74.5829 43 -74.5829 44 -74.5829 45 -74.6984 46 -74.6984 47 -74.6984 48 -74.6984 49 -74.6296 50 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----------------------------------------------------------------------------------------------- 0.922E-12 0.186E-10 -.261E-09 -.112E-12 -.774E-13 0.142E-12 0.249E-13 -.222E-14 0.178E-14 0.357E-11 0.204E-11 0.527E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27226 -0.00000 3.87625 0.005224 -0.000000 -0.014648 5.48400 -0.00000 5.46175 -0.005224 0.000000 0.014648 2.90192 -0.00000 8.84722 0.023360 0.000000 -0.032360 15.85434 -0.00000 0.49079 -0.023360 -0.000000 0.032360 22.73134 5.02985 7.80101 -0.013922 -0.012011 0.007294 15.70027 5.02985 1.30890 0.013922 -0.012011 -0.007294 5.86259 3.12545 1.42295 0.013922 0.012011 -0.007294 12.89366 3.12545 7.91506 -0.013922 0.012011 0.007294 9.37813 -0.00000 4.66900 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.45929 4.07765 4.72603 -0.000000 0.000000 -0.000000 14.29697 4.07765 4.61198 -0.000000 0.000000 0.000000 19.45219 4.04556 2.16282 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-0.036750 12.55824 4.97153 2.60400 0.045159 -0.017649 0.036750 13.01267 -0.00000 7.59400 -0.075132 0.000000 0.056045 5.74359 -0.00000 1.74401 0.075132 -0.000000 -0.056045 12.05787 -0.00000 8.88970 0.010437 -0.000000 -0.041640 6.69838 -0.00000 0.44831 -0.010437 0.000000 0.041640 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5543289703 eV energy without entropy= -688.5543289703 energy(sigma->0) = -688.55432897 d Force = 0.8803907E-02[ 0.119E-02, 0.164E-01] d Energy = 0.8488233E-02 0.316E-03 d Force =-0.9806060E+01[-0.979E+01,-0.982E+01] d Ewald =-0.2875359E+01-0.693E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1581848E-02 (-0.5621818E+00) number of electron 560.0000008 magnetization augmentation part 35.1622800 magnetization free energy = -0.676409835217E+03 energy without entropy= -0.676409835217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.9371988E-02 (-0.1171018E-01) number of electron 560.0000008 magnetization augmentation part 35.1715600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 0.9975 free energy = -0.676419207204E+03 energy without entropy= -0.676419207204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1020381E-02 (-0.2425652E-03) number of electron 560.0000008 magnetization augmentation part 35.1762044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 0.9813 2.0808 free energy = -0.676418186823E+03 energy without entropy= -0.676418186823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2112591E-03 (-0.1815546E-03) number of electron 560.0000008 magnetization augmentation part 35.1760482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 2.2560 1.0208 1.0208 free energy = -0.676417975564E+03 energy without entropy= -0.676417975564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9459967E-05 (-0.3043132E-04) number of electron 560.0000008 magnetization augmentation part 35.1746844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.3597 1.1117 1.1117 0.8328 free energy = -0.676417966104E+03 energy without entropy= -0.676417966104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3774359E-05 (-0.5429876E-05) number of electron 560.0000008 magnetization augmentation part 35.1746844 magnetization free energy = -0.676417969878E+03 energy without entropy= -0.676417969878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4941 2 -35.4941 3 -35.1992 4 -35.1992 5 -35.0523 6 -35.0523 7 -35.0523 8 -35.0523 9 -39.1601 10 -39.7406 11 -39.0464 12 -39.0464 13 -38.9863 14 -38.9863 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3.42913 -0.030047 -0.032223 0.019868 25.61100 6.06088 3.31434 -0.030047 0.032223 0.019868 12.83754 6.06088 5.79278 0.030047 0.032223 -0.019868 21.07038 5.90521 1.18120 0.001357 -0.047216 -0.045375 17.37817 5.90521 7.92592 -0.001357 -0.047216 0.045375 7.53597 2.24332 8.04071 -0.001357 0.047216 0.045375 11.22818 2.24332 1.29599 0.001357 0.047216 -0.045375 20.10187 6.38638 2.29339 0.042946 -0.016150 0.060192 18.34667 6.38638 6.81373 -0.042946 -0.016150 -0.060192 8.50448 1.76214 6.92852 -0.042946 0.016150 -0.060192 10.25968 1.76214 2.40818 0.042946 0.016150 0.060192 20.29257 1.81840 5.77855 0.008084 0.003832 0.005208 18.15598 1.81840 3.32856 -0.008084 0.003832 -0.005208 8.31379 6.33013 3.44335 -0.008084 -0.003832 -0.005208 10.45037 6.33013 5.89335 0.008084 -0.003832 0.005208 19.26473 1.57817 6.92860 0.048620 -0.041007 -0.013695 19.18381 1.57817 2.17851 -0.048620 -0.041007 0.013695 9.34162 6.57036 2.29330 -0.048620 0.041007 0.013695 9.42254 6.57036 7.04340 0.048620 0.041007 -0.013695 3.69427 2.03033 3.14328 -0.018333 0.142055 0.012253 15.06988 2.03033 6.19342 0.018333 0.142055 -0.012253 24.91208 6.11820 6.07863 0.018333 -0.142055 -0.012253 13.53647 6.11820 3.02849 -0.018333 -0.142055 0.012253 22.40623 3.18181 2.48838 0.059603 0.026516 0.048699 16.04232 3.18181 6.61873 -0.059603 0.026516 -0.048699 6.20012 4.96671 6.73353 -0.059603 -0.026516 -0.048699 12.56403 4.96671 2.60317 0.059603 -0.026516 0.048699 13.01916 -0.00000 7.59732 -0.066980 -0.000000 0.034349 5.74499 -0.00000 1.73939 0.066980 -0.000000 -0.034349 12.06414 -0.00000 8.88970 -0.009978 -0.000000 -0.053362 6.70002 -0.00000 0.44701 0.009978 -0.000000 0.053362 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5698658569 eV energy without entropy= -688.5698658569 energy(sigma->0) = -688.56986586 d Force = 0.1596724E-01[ 0.137E-01, 0.183E-01] d Energy = 0.1553689E-01 0.430E-03 d Force =-0.3804805E+01[-0.378E+01,-0.383E+01] d Ewald = 0.3775730E+00-0.418E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015537 1 .order -0.015510 -0.017840 -0.013179 (g-gl).g = 0.937E-01 g.g = 0.740E-01 gl.gl = 0.785E-01 g(Force) = 0.719E-01 g(Stress)= 0.214E-02 ortho = 0.160E-03 gamma = 1.19242 trial = 0.24046 opt step = 0.92025 (harmonic = 0.92025) maximal distance =0.04683699 next E = -688.588467 (d E = -0.03414) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7236679E-01 (-0.4485456E+01) number of electron 560.0000005 magnetization augmentation part 35.1424104 magnetization free energy = -0.676345599310E+03 energy without entropy= -0.676345599310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7488050E-01 (-0.9442311E-01) number of electron 560.0000005 magnetization augmentation part 35.1711449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 1.0053 free energy = -0.676420479813E+03 energy without entropy= -0.676420479813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8238652E-02 (-0.1914385E-02) number of electron 560.0000005 magnetization augmentation part 35.1803260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 0.9812 2.0762 free energy = -0.676412241162E+03 energy without entropy= -0.676412241162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1674350E-02 (-0.1468435E-02) number of electron 560.0000005 magnetization augmentation part 35.1783471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 2.2342 1.0242 1.0242 free energy = -0.676410566812E+03 energy without entropy= -0.676410566812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1107107E-03 (-0.2465062E-03) number of electron 560.0000005 magnetization augmentation part 35.1746667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 2.3349 1.1111 1.1111 0.8416 free energy = -0.676410456101E+03 energy without entropy= -0.676410456101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2305611E-04 (-0.4576697E-04) number of electron 560.0000005 magnetization augmentation part 35.1744741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.3291 1.1318 1.1318 1.0889 1.0889 free energy = -0.676410479157E+03 energy without entropy= -0.676410479157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1238927E-04 (-0.5721033E-05) number of electron 560.0000005 magnetization augmentation part 35.1735959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.5012 1.9612 1.0899 0.8627 1.0335 1.0335 free energy = -0.676410466768E+03 energy without entropy= -0.676410466768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.8014395E-06 (-0.2085613E-05) number of electron 560.0000005 magnetization augmentation part 35.1735959 magnetization free energy = -0.676410465966E+03 energy without entropy= -0.676410465966E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5022 2 -35.5022 3 -35.2071 4 -35.2071 5 -35.0586 6 -35.0586 7 -35.0586 8 -35.0586 9 -39.1475 10 -39.6880 11 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0.066403 -0.123170 -0.145819 3.69423 2.02724 3.13878 0.019586 0.085121 0.026157 15.09226 2.02724 6.19423 -0.019586 0.085121 -0.026157 24.94724 6.10214 6.07734 -0.019586 -0.085121 -0.026157 13.54920 6.10214 3.02189 0.019586 -0.085121 0.026157 22.43538 3.17629 2.48396 0.098439 0.051700 0.080931 16.06106 3.17629 6.61527 -0.098439 0.051700 -0.080931 6.20608 4.95309 6.73216 -0.098439 -0.051700 -0.080931 12.58041 4.95309 2.60085 0.098439 -0.051700 0.080931 13.03752 -0.00000 7.60668 -0.044668 0.000000 -0.026106 5.74897 -0.00000 1.72633 0.044668 0.000000 0.026106 12.08186 -0.00000 8.88969 -0.067997 0.000000 -0.085485 6.70463 -0.00000 0.44332 0.067997 0.000000 0.085485 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5877232438 eV energy without entropy= -688.5877232438 energy(sigma->0) = -688.58772324 d Force = 0.1935902E-01[ 0.694E-04, 0.386E-01] d Energy = 0.1785739E-01 0.150E-02 d Force =-0.1048973E+02[-0.103E+02,-0.107E+02] d Ewald = 0.1386098E+01-0.119E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1008870E-02 (-0.6476829E+00) number of electron 559.9999999 magnetization augmentation part 35.1660991 magnetization free energy = -0.676411475638E+03 energy without entropy= -0.676411475638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1114498E-01 (-0.1367965E-01) number of electron 559.9999999 magnetization augmentation part 35.1703465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.676422620620E+03 energy without entropy= -0.676422620620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1147096E-02 (-0.2767582E-03) number of electron 559.9999999 magnetization augmentation part 35.1699250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 1.0176 1.9996 free energy = -0.676421473524E+03 energy without entropy= -0.676421473524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3090012E-03 (-0.2426462E-03) number of electron 559.9999999 magnetization augmentation part 35.1687168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 2.2413 0.9929 0.9929 free energy = -0.676421164523E+03 energy without entropy= -0.676421164523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1109267E-04 (-0.4179921E-04) number of electron 559.9999999 magnetization augmentation part 35.1691166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.4531 1.1030 1.1030 0.7869 free energy = -0.676421153430E+03 energy without entropy= -0.676421153430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3000918E-05 (-0.9110907E-05) number of electron 559.9999999 magnetization augmentation part 35.1691166 magnetization free energy = -0.676421156431E+03 energy without entropy= -0.676421156431E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5036 2 -35.5036 3 -35.2071 4 -35.2071 5 -35.0620 6 -35.0620 7 -35.0620 8 -35.0620 9 -39.1389 10 -39.6600 11 -39.0640 12 -39.0640 13 -38.9888 14 -38.9888 15 -38.9888 16 -38.9888 17 -95.0543 18 -95.0543 19 -95.0543 20 -95.0543 21 -94.8751 22 -94.8751 23 -94.8751 24 -94.8751 25 -93.9455 26 -93.9455 27 -93.5667 28 -93.5667 29 -93.2771 30 -93.2771 31 -93.2771 32 -93.2771 33 -74.4081 34 -74.4081 35 -74.4081 36 -74.4081 37 -74.5023 38 -74.5023 39 -74.5023 40 -74.5023 41 -74.5645 42 -74.5645 43 -74.5645 44 -74.5645 45 -74.7292 46 -74.7292 47 -74.7292 48 -74.7292 49 -74.5966 50 -74.5966 51 -74.5966 52 -74.5966 53 -74.5287 54 -74.5287 55 -74.5287 56 -74.5287 57 -74.6255 58 -74.6255 59 -74.6255 60 -74.6255 61 -74.1880 62 -74.1880 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28410 -0.00000 3.86656 0.039404 -0.000000 -0.015059 5.51304 -0.00000 5.46666 -0.039404 -0.000000 0.015059 2.89475 -0.00000 8.82844 0.026061 -0.000000 -0.022303 15.90240 -0.00000 0.50478 -0.026061 -0.000000 0.022303 22.78044 5.00778 7.78849 -0.015381 -0.008403 0.013923 15.73802 5.00778 1.31058 0.015381 -0.008403 -0.013923 5.87736 3.11565 1.42765 0.015381 0.008403 -0.013923 12.91978 3.11565 7.90556 -0.015381 0.008403 0.013923 9.39857 -0.00000 4.66661 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.46825 4.06172 4.72515 -0.000000 -0.000000 0.000000 14.32890 4.06172 4.60807 -0.000000 -0.000000 0.000000 19.49528 4.03037 2.15772 0.022057 0.107208 -0.043688 19.02319 4.03037 6.94135 -0.022057 0.107208 0.043688 9.16253 4.09306 7.05842 -0.022057 -0.107208 0.043688 9.63462 4.09306 2.27480 0.022057 -0.107208 -0.043688 21.14640 5.35628 4.69298 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-0.030300 7.51944 5.10751 7.94195 0.031759 0.044083 -0.030300 11.27770 5.10751 1.39126 -0.031759 0.044083 0.030300 22.63006 5.43160 4.78343 0.302705 -0.000345 0.046559 15.88841 5.43160 4.31563 -0.302705 -0.000345 -0.046559 6.02775 2.69183 4.43271 -0.302705 0.000345 -0.046559 12.76940 2.69183 4.90051 0.302705 0.000345 0.046559 3.40063 2.69948 0.12208 0.021441 -0.029673 0.035385 15.39651 2.69948 9.21114 -0.021441 -0.029673 -0.035385 25.25717 5.42396 9.09406 -0.021441 0.029673 -0.035385 13.26129 5.42396 0.00501 0.021441 0.029673 0.035385 0.80857 -0.00000 2.11159 -0.000992 -0.000000 0.000867 17.98857 -0.00000 7.22163 0.000992 -0.000000 -0.000867 9.84445 -0.00000 6.66731 0.098969 -0.000000 -0.131255 8.95270 -0.00000 2.66590 -0.098969 -0.000000 0.131255 3.57455 2.83307 6.15820 0.021903 0.066608 -0.042207 15.22259 2.83307 3.17501 -0.021903 0.066608 0.042207 25.08325 5.29037 3.05794 -0.021903 -0.066608 0.042207 13.43521 5.29037 6.04113 0.021903 -0.066608 -0.042207 20.17130 5.86722 1.45995 0.107531 0.054273 0.044874 18.34716 5.86722 7.63912 -0.107531 0.054273 -0.044874 8.48651 2.25622 7.75619 -0.107531 -0.054273 -0.044874 10.31064 2.25622 1.57702 0.107531 -0.054273 0.044874 19.52424 2.17730 6.17945 0.016643 -0.191275 0.063075 18.99422 2.17730 2.91962 -0.016643 -0.191275 -0.063075 9.13356 5.94613 3.03669 -0.016643 0.191275 -0.063075 9.66359 5.94613 6.29652 0.016643 0.191275 0.063075 3.56485 3.00269 3.22427 -0.086395 -0.042308 -0.082362 15.23229 3.00269 6.10895 0.086395 -0.042308 0.082362 25.09295 5.12075 5.99187 0.086395 0.042308 0.082362 13.42551 5.12075 3.10720 -0.086395 0.042308 -0.082362 12.09871 -0.00000 7.90842 0.145233 -0.000000 0.101306 6.69844 -0.00000 1.42480 -0.145233 -0.000000 -0.101306 1.79621 -0.00000 2.02159 -0.074252 -0.000000 -0.013252 17.00094 -0.00000 7.31163 0.074252 -0.000000 0.013252 0.68806 -0.00000 3.08291 -0.065056 -0.000000 -0.069099 18.10909 -0.00000 6.25030 0.065056 -0.000000 0.069099 10.78701 -0.00000 7.02074 -0.188874 -0.000000 0.134161 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0.064253 -0.052081 20.32979 1.81671 5.75163 -0.045823 0.066552 -0.001339 18.18867 1.81671 3.34743 0.045823 0.066552 0.001339 8.32801 6.30673 3.46451 0.045823 -0.066552 0.001339 10.46913 6.30673 5.86871 -0.045823 -0.066552 -0.001339 19.33450 1.56294 6.92188 0.050505 0.093286 -0.091839 19.18396 1.56294 2.17719 -0.050505 0.093286 0.091839 9.32331 6.56049 2.29426 -0.050505 -0.093286 0.091839 9.47384 6.56049 7.03895 0.050505 -0.093286 -0.091839 3.69497 2.02702 3.13774 0.031274 0.014619 0.020300 15.10217 2.02702 6.19547 -0.031274 0.014619 -0.020300 24.96283 6.09642 6.07840 -0.031274 -0.014619 -0.020300 13.55563 6.09642 3.02067 0.031274 -0.014619 0.020300 22.44927 3.17506 2.48442 0.057144 0.061546 0.055754 16.06919 3.17506 6.61464 -0.057144 0.061546 -0.055754 6.20853 4.94837 6.73172 -0.057144 -0.061546 -0.055754 12.58861 4.94837 2.60150 0.057144 -0.061546 0.055754 13.04565 -0.00000 7.61092 0.010233 -0.000000 -0.049575 5.75149 -0.00000 1.72230 -0.010233 -0.000000 0.049575 12.08954 -0.00000 8.89013 -0.075060 -0.000000 -0.028039 6.70761 -0.00000 0.44308 0.075060 -0.000000 0.028039 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6056511550 eV energy without entropy= -688.6056511550 energy(sigma->0) = -688.60565116 d Force = 0.1799992E-01[ 0.150E-01, 0.210E-01] d Energy = 0.1792791E-01 0.720E-04 d Force = 0.3008459E+01[ 0.304E+01, 0.298E+01] d Ewald = 0.5484249E+01-0.248E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017928 1 .order -0.017886 -0.020859 -0.014912 (g-gl).g = 0.110E+00 g.g = 0.132E+00 gl.gl = 0.740E-01 g(Force) = 0.129E+00 g(Stress)= 0.336E-02 ortho =-0.274E-02 gamma = 1.48640 trial = 0.16265 opt step = 0.52158 (harmonic = 0.57048) maximal distance =0.04055461 next E = -688.622558 (d E = -0.03483) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4415853E-01 (-0.3152815E+01) number of electron 559.9999983 magnetization augmentation part 35.1533772 magnetization free energy = -0.676376994896E+03 energy without entropy= -0.676376994896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5454426E-01 (-0.6699740E-01) number of electron 559.9999983 magnetization augmentation part 35.1644504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 0.9093 free energy = -0.676431539153E+03 energy without entropy= -0.676431539153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.5473585E-02 (-0.1328184E-02) number of electron 559.9999983 magnetization augmentation part 35.1612817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 1.0187 2.0056 free energy = -0.676426065567E+03 energy without entropy= -0.676426065567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1512789E-02 (-0.1186110E-02) number of electron 559.9999983 magnetization augmentation part 35.1577639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 2.2509 0.9920 0.9920 free energy = -0.676424552779E+03 energy without entropy= -0.676424552779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5621184E-04 (-0.2065621E-03) number of electron 559.9999983 magnetization augmentation part 35.1587756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.4673 1.1011 1.1011 0.7856 free energy = -0.676424496567E+03 energy without entropy= -0.676424496567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1314588E-04 (-0.4540998E-04) number of electron 559.9999983 magnetization augmentation part 35.1588994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 2.4594 1.0172 1.0172 1.0818 1.0818 free energy = -0.676424509713E+03 energy without entropy= -0.676424509713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1592132E-04 (-0.5422115E-05) number of electron 559.9999983 magnetization augmentation part 35.1588191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.7053 1.8118 1.1340 0.8195 1.0148 1.0148 free energy = -0.676424493791E+03 energy without entropy= -0.676424493791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.3250803E-05 (-0.2379906E-05) number of electron 559.9999983 magnetization augmentation part 35.1588191 magnetization free energy = -0.676424490541E+03 energy without entropy= -0.676424490541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5063 2 -35.5063 3 -35.2045 4 -35.2045 5 -35.0686 6 -35.0686 7 -35.0686 8 -35.0686 9 -39.1247 10 -39.5951 11 -39.0666 12 -39.0666 13 -39.0095 14 -39.0095 15 -39.0095 16 -39.0095 17 -95.0811 18 -95.0811 19 -95.0811 20 -95.0811 21 -94.8719 22 -94.8719 23 -94.8719 24 -94.8719 25 -93.9136 26 -93.9136 27 -93.5626 28 -93.5626 29 -93.2796 30 -93.2796 31 -93.2796 32 -93.2796 33 -74.4185 34 -74.4185 35 -74.4185 36 -74.4185 37 -74.5308 38 -74.5308 39 -74.5308 40 -74.5308 41 -74.5842 42 -74.5842 43 -74.5842 44 -74.5842 45 -74.7489 46 -74.7489 47 -74.7489 48 -74.7489 49 -74.5653 50 -74.5653 51 -74.5653 52 -74.5653 53 -74.5322 54 -74.5322 55 -74.5322 56 -74.5322 57 -74.6453 58 -74.6453 59 -74.6453 60 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-.489E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29305 -0.00000 3.86353 0.055946 0.000000 -0.012218 5.52761 -0.00000 5.47014 -0.055946 0.000000 0.012218 2.89330 -0.00000 8.82048 0.023031 0.000000 -0.013521 15.92736 -0.00000 0.51319 -0.023031 0.000000 0.013521 22.80814 4.99846 7.78585 -0.010476 -0.005547 0.017239 15.75892 4.99846 1.31286 0.010476 -0.005547 -0.017239 5.88572 3.11186 1.43034 0.010476 0.005547 -0.017239 12.93494 3.11186 7.90333 -0.010476 0.005547 0.017239 9.41033 -0.00000 4.66684 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.47374 4.05516 4.72558 0.000000 0.000000 0.000000 14.34693 4.05516 4.60809 0.000000 0.000000 0.000000 19.51948 4.02569 2.15695 0.028887 0.094646 -0.050729 19.04757 4.02569 6.94176 -0.028887 0.094646 0.050729 9.17438 4.08463 7.05924 -0.028887 -0.094646 0.050729 9.64629 4.08463 2.27443 0.028887 -0.094646 -0.050729 21.17193 5.34500 4.68861 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-0.091104 0.000000 0.100997 6.71417 -0.00000 0.44256 0.091104 0.000000 -0.100997 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6247602858 eV energy without entropy= -688.6247602858 energy(sigma->0) = -688.62476029 d Force = 0.1915758E-01[ 0.523E-02, 0.331E-01] d Energy = 0.1910913E-01 0.485E-04 d Force = 0.6834006E+01[ 0.698E+01, 0.668E+01] d Ewald = 0.1231812E+02-0.548E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4248244E-02 (-0.1155619E+00) number of electron 559.9999981 magnetization augmentation part 35.1551351 magnetization free energy = -0.676420245547E+03 energy without entropy= -0.676420245547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1974953E-02 (-0.2434586E-02) number of electron 559.9999981 magnetization augmentation part 35.1568320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 free energy = -0.676422220500E+03 energy without entropy= -0.676422220500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.2092146E-03 (-0.4981690E-04) number of electron 559.9999981 magnetization augmentation part 35.1569063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 1.0146 1.9898 free energy = -0.676422011285E+03 energy without entropy= -0.676422011285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5475912E-04 (-0.4349811E-04) number of electron 559.9999981 magnetization augmentation part 35.1564552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.2293 0.9903 0.9903 free energy = -0.676421956526E+03 energy without entropy= -0.676421956526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1584856E-05 (-0.7518366E-05) number of electron 559.9999981 magnetization augmentation part 35.1564552 magnetization free energy = -0.676421954941E+03 energy without entropy= -0.676421954941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5070 2 -35.5070 3 -35.2040 4 -35.2040 5 -35.0699 6 -35.0699 7 -35.0699 8 -35.0699 9 -39.1223 10 -39.5829 11 -39.0673 12 -39.0673 13 -39.0131 14 -39.0131 15 -39.0131 16 -39.0131 17 -95.0870 18 -95.0870 19 -95.0870 20 -95.0870 21 -94.8712 22 -94.8712 23 -94.8712 24 -94.8712 25 -93.9070 26 -93.9070 27 -93.5618 28 -93.5618 29 -93.2801 30 -93.2801 31 -93.2801 32 -93.2801 33 -74.4211 34 -74.4211 35 -74.4211 36 -74.4211 37 -74.5375 38 -74.5375 39 -74.5375 40 -74.5375 41 -74.5878 42 -74.5878 43 -74.5878 44 -74.5878 45 -74.7537 46 -74.7537 47 -74.7537 48 -74.7537 49 -74.5587 50 -74.5587 51 -74.5587 52 -74.5587 53 -74.5329 54 -74.5329 55 -74.5329 56 -74.5329 57 -74.6496 58 -74.6496 59 -74.6496 60 -74.6496 61 -74.1810 62 -74.1811 63 -74.1810 64 -74.1811 65 -75.5958 66 -75.5958 67 -74.9544 68 -74.9544 69 -75.2008 70 -75.2008 71 -75.2008 72 -75.2008 73 -74.7624 74 -74.7624 75 -74.7624 76 -74.7624 77 -75.2778 78 -75.2778 79 -75.2778 80 -75.2778 81 -75.0820 82 -75.0820 83 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10.89849 3.85092 3.89669 -0.011090 0.007149 -0.030341 20.61351 5.11074 6.03632 -0.008253 0.062118 0.043310 17.96285 5.11074 3.06232 0.008253 0.062118 -0.043310 8.08725 2.99707 3.17988 0.008253 -0.062118 -0.043310 10.73792 2.99707 6.15388 -0.008253 -0.062118 0.043310 20.72354 6.67259 4.14664 0.008704 -0.071947 0.031264 17.85282 6.67259 4.95200 -0.008704 -0.071947 -0.031264 7.97722 1.43522 5.06956 -0.008704 0.071947 -0.031264 10.84795 1.43522 4.26420 0.008704 0.071947 0.031264 20.23689 1.40596 8.98170 0.028483 0.124837 -0.038021 18.33947 1.40596 0.11694 -0.028483 0.124837 0.038021 8.46388 6.70185 0.23450 -0.028483 -0.124837 0.038021 10.36129 6.70185 9.09926 0.028483 -0.124837 -0.038021 21.16790 2.99890 1.27547 -0.070476 0.031536 0.037599 17.40846 2.99890 7.82317 0.070476 0.031536 -0.037599 7.53286 5.10891 7.94073 0.070476 -0.031536 -0.037599 11.29231 5.10891 1.39303 -0.070476 -0.031536 0.037599 22.66448 5.41937 4.77940 0.076723 0.020128 0.020703 15.91188 5.41937 4.31924 -0.076723 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6252038161 eV energy without entropy= -688.6252038161 energy(sigma->0) = -688.62520382 d Force = 0.4726709E-03[-0.571E-04, 0.100E-02] d Energy = 0.4435303E-03 0.291E-04 d Force = 0.1349425E+01[ 0.135E+01, 0.134E+01] d Ewald = 0.2397475E+01-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5554643E-02 (-0.3011648E+00) number of electron 559.9999981 magnetization augmentation part 35.1559351 magnetization free energy = -0.676427511169E+03 energy without entropy= -0.676427511169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5539798E-02 (-0.6756738E-02) number of electron 559.9999981 magnetization augmentation part 35.1535187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 1.0355 free energy = -0.676433050966E+03 energy without entropy= -0.676433050966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6219196E-03 (-0.1478379E-03) number of electron 559.9999981 magnetization augmentation part 35.1527082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 1.0617 1.8967 free energy = -0.676432429046E+03 energy without entropy= -0.676432429046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1379087E-03 (-0.8766743E-04) number of electron 559.9999981 magnetization augmentation part 35.1525193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 2.2924 1.0442 1.0442 free energy = -0.676432291138E+03 energy without entropy= -0.676432291138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.3237372E-05 (-0.1396862E-04) number of electron 559.9999981 magnetization augmentation part 35.1528539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.4642 1.1147 1.1147 0.8499 free energy = -0.676432294375E+03 energy without entropy= -0.676432294375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.4133399E-06 (-0.1966367E-05) number of electron 559.9999981 magnetization augmentation part 35.1528539 magnetization free energy = -0.676432294788E+03 energy without entropy= -0.676432294788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5090 2 -35.5090 3 -35.2119 4 -35.2119 5 -35.0706 6 -35.0706 7 -35.0706 8 -35.0706 9 -39.1225 10 -39.6009 11 -39.0613 12 -39.0613 13 -39.0166 14 -39.0166 15 -39.0166 16 -39.0166 17 -95.0935 18 -95.0935 19 -95.0935 20 -95.0935 21 -94.8731 22 -94.8731 23 -94.8731 24 -94.8731 25 -93.9136 26 -93.9136 27 -93.5583 28 -93.5583 29 -93.2769 30 -93.2769 31 -93.2769 32 -93.2769 33 -74.4218 34 -74.4218 35 -74.4218 36 -74.4218 37 -74.5436 38 -74.5436 39 -74.5436 40 -74.5436 41 -74.5905 42 -74.5905 43 -74.5905 44 -74.5905 45 -74.7603 46 -74.7603 47 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-38.6222 129 -38.7987 130 -38.7987 E-fermi : -0.2295 XC(G=0): -8.5235 alpha+bet : -7.6967 Fermi energy: -0.2295316624 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2264 2.00000 2 -28.2264 2.00000 3 -27.9439 2.00000 4 -27.9439 2.00000 5 -27.7990 2.00000 6 -27.7989 2.00000 7 -27.7929 2.00000 8 -27.7928 2.00000 9 -23.5148 2.00000 10 -23.5061 2.00000 11 -23.4466 2.00000 12 -23.4442 2.00000 13 -23.2615 2.00000 14 -23.2537 2.00000 15 -23.1996 2.00000 16 -23.1937 2.00000 17 -20.3588 2.00000 18 -20.3441 2.00000 19 -20.0247 2.00000 20 -20.0060 2.00000 21 -20.0026 2.00000 22 -19.9911 2.00000 23 -19.9456 2.00000 24 -19.9280 2.00000 25 -19.9226 2.00000 26 -19.9192 2.00000 27 -19.8081 2.00000 28 -19.8057 2.00000 29 -19.7780 2.00000 30 -19.7768 2.00000 31 -19.7032 2.00000 32 -19.6998 2.00000 33 -19.6586 2.00000 34 -19.6503 2.00000 35 -19.5981 2.00000 36 -19.5605 2.00000 37 -19.4028 2.00000 38 -19.3842 2.00000 39 -19.3405 2.00000 40 -19.3330 2.00000 41 -19.2933 2.00000 42 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----------------------------------------------------------------------------------------------- 0.120E-09 0.112E-09 -.419E-09 0.458E-12 0.340E-12 0.199E-12 0.222E-13 0.000E+00 -.338E-13 -.182E-12 -.589E-11 0.102E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29854 -0.00000 3.86176 0.060740 -0.000000 -0.011988 5.53388 -0.00000 5.47200 -0.060740 -0.000000 0.011988 2.89279 -0.00000 8.81692 0.029443 -0.000000 -0.012606 15.93964 -0.00000 0.51684 -0.029443 -0.000000 0.012606 22.82200 4.99421 7.78450 -0.007818 -0.004470 0.017793 15.76963 4.99421 1.31332 0.007818 -0.004470 -0.017793 5.89003 3.11026 1.43129 0.007818 0.004470 -0.017793 12.94240 3.11026 7.90247 -0.007818 0.004470 0.017793 9.41621 -0.00000 4.66688 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.47641 4.05223 4.72587 0.000000 -0.000000 0.000000 14.35601 4.05223 4.60790 0.000000 -0.000000 0.000000 19.53217 4.02475 2.15549 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0.065952 8.46757 6.69778 0.23668 0.007699 -0.039728 0.065952 10.36485 6.69778 9.09708 -0.007699 -0.039728 -0.065952 21.17503 2.99542 1.27566 -0.048313 0.017076 -0.043734 17.41661 2.99542 7.82216 0.048313 0.017076 0.043734 7.53700 5.10905 7.94013 0.048313 -0.017076 0.043734 11.29542 5.10905 1.39363 -0.048313 -0.017076 -0.043734 22.67448 5.41696 4.77826 -0.012321 0.019966 0.014413 15.91715 5.41696 4.31956 0.012321 0.019966 -0.014413 6.03755 2.68751 4.43753 0.012321 -0.019966 -0.014413 12.79488 2.68751 4.89623 -0.012321 -0.019966 0.014413 3.39997 2.69376 0.12382 -0.044596 0.006708 -0.005973 15.43246 2.69376 9.20994 0.044596 0.006708 0.005973 25.31206 5.41070 9.09197 0.044596 -0.006708 0.005973 13.27957 5.41070 0.00585 -0.044596 -0.006708 -0.005973 0.82313 -0.00000 2.08834 -0.049323 -0.000000 -0.023783 18.00929 -0.00000 7.24542 0.049323 -0.000000 0.023783 9.88359 -0.00000 6.66103 -0.028504 -0.000000 -0.120496 8.94883 -0.00000 2.67273 0.028504 -0.000000 0.120496 3.58547 2.82127 6.15540 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-0.084359 0.017673 12.61516 4.93220 2.60322 -0.059368 -0.084359 -0.017673 13.07439 -0.00000 7.62328 0.122271 -0.000000 -0.090318 5.75804 -0.00000 1.71048 -0.122271 -0.000000 0.090318 12.11370 -0.00000 8.89313 -0.080500 -0.000000 0.090071 6.71873 -0.00000 0.44063 0.080500 -0.000000 -0.090071 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6381517814 eV energy without entropy= -688.6381517814 energy(sigma->0) = -688.63815178 d Force = 0.1288385E-01[ 0.876E-02, 0.170E-01] d Energy = 0.1294797E-01-0.641E-04 d Force = 0.1777971E+01[ 0.178E+01, 0.177E+01] d Ewald = 0.2371689E+01-0.594E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012948 1 .order -0.012959 -0.017144 -0.008773 (g-gl).g = 0.532E-01 g.g = 0.692E-01 gl.gl = 0.132E+00 g(Force) = 0.689E-01 g(Stress)= 0.338E-03 ortho =-0.343E-03 gamma = 0.40207 trial = 0.24818 opt step = 0.50830 (harmonic = 0.50830) maximal distance =0.01727784 next E = -688.642760 (d E = -0.01756) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3175489E-02 (-0.3311060E+00) number of electron 559.9999983 magnetization augmentation part 35.1520807 magnetization free energy = -0.676429118886E+03 energy without entropy= -0.676429118886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6087645E-02 (-0.7435970E-02) number of electron 559.9999983 magnetization augmentation part 35.1496211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 1.0364 free energy = -0.676435206532E+03 energy without entropy= -0.676435206532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6905599E-03 (-0.1620867E-03) number of electron 559.9999983 magnetization augmentation part 35.1487875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 1.0630 1.8932 free energy = -0.676434515972E+03 energy without entropy= -0.676434515972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1553378E-03 (-0.9643994E-04) number of electron 559.9999983 magnetization augmentation part 35.1485969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 2.2992 1.0432 1.0432 free energy = -0.676434360634E+03 energy without entropy= -0.676434360634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.3773217E-05 (-0.1549572E-04) number of electron 559.9999983 magnetization augmentation part 35.1489349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.4638 1.1119 1.1119 0.8482 free energy = -0.676434364407E+03 energy without entropy= -0.676434364407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3424648E-06 (-0.2143836E-05) number of electron 559.9999983 magnetization augmentation part 35.1489349 magnetization free energy = -0.676434364750E+03 energy without entropy= -0.676434364750E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5108 2 -35.5108 3 -35.2211 4 -35.2211 5 -35.0711 6 -35.0711 7 -35.0711 8 -35.0711 9 -39.1225 10 -39.6220 11 -39.0541 12 -39.0541 13 -39.0199 14 -39.0199 15 -39.0199 16 -39.0199 17 -95.0999 18 -95.0999 19 -95.0999 20 -95.0999 21 -94.8758 22 -94.8758 23 -94.8758 24 -94.8758 25 -93.9204 26 -93.9204 27 -93.5549 28 -93.5549 29 -93.2736 30 -93.2736 31 -93.2736 32 -93.2736 33 -74.4228 34 -74.4228 35 -74.4228 36 -74.4228 37 -74.5494 38 -74.5494 39 -74.5494 40 -74.5494 41 -74.5932 42 -74.5932 43 -74.5932 44 -74.5932 45 -74.7669 46 -74.7669 47 -74.7669 48 -74.7669 49 -74.6145 50 -74.6145 51 -74.6145 52 -74.6145 53 -74.4945 54 -74.4945 55 -74.4945 56 -74.4945 57 -74.6536 58 -74.6536 59 -74.6536 60 -74.6536 61 -74.1838 62 -74.1838 63 -74.1838 64 -74.1838 65 -75.5927 66 -75.5927 67 -74.9470 68 -74.9470 69 -75.1963 70 -75.1963 71 -75.1963 72 -75.1963 73 -74.7673 74 -74.7673 75 -74.7673 76 -74.7673 77 -75.2763 78 -75.2763 79 -75.2763 80 -75.2763 81 -75.0665 82 -75.0665 83 -75.0665 84 -75.0665 85 -75.0941 86 -75.0941 87 -38.9334 88 -38.9334 89 -39.4539 90 -39.4539 91 -38.0475 92 -38.0475 93 -39.0196 94 -39.0196 95 -38.2779 96 -38.2779 97 -38.2779 98 -38.2779 99 -38.8116 100 -38.8117 101 -38.8116 102 -38.8117 103 -38.1511 104 -38.1511 105 -38.1511 106 -38.1511 107 -38.5065 108 -38.5065 109 -38.5065 110 -38.5065 111 -38.9393 112 -38.9393 113 -38.9393 114 -38.9393 115 -39.0136 116 -39.0136 117 -39.0136 118 -39.0136 119 -38.6099 120 -38.6099 121 -38.6099 122 -38.6099 123 -38.3441 124 -38.3441 125 -38.3441 126 -38.3441 127 -38.6033 128 -38.6033 129 -38.7787 130 -38.7787 E-fermi : -0.2368 XC(G=0): -8.5234 alpha+bet : -7.6961 Fermi energy: -0.2367698041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.248E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30250 -0.00000 3.86050 0.062816 -0.000000 -0.012072 5.53753 -0.00000 5.47326 -0.062816 -0.000000 0.012072 2.89254 -0.00000 8.81478 0.036699 -0.000000 -0.013009 15.94749 -0.00000 0.51898 -0.036699 -0.000000 0.013009 22.83097 4.99162 7.78363 -0.005914 -0.003676 0.017938 15.77667 4.99162 1.31334 0.005914 -0.003676 -0.017938 5.89287 3.10934 1.43174 0.005914 0.003676 -0.017938 12.94716 3.10934 7.90202 -0.005914 0.003676 0.017938 9.42001 -0.00000 4.66688 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.47811 4.05048 4.72608 0.000000 -0.000000 -0.000000 14.36192 4.05048 4.60768 0.000000 -0.000000 -0.000000 19.54062 4.02469 2.15411 0.028664 0.048300 -0.048729 19.06702 4.02469 6.94285 -0.028664 0.048300 0.048729 9.18322 4.07626 7.06125 -0.028664 -0.048300 0.048729 9.65681 4.07626 2.27251 0.028664 -0.048300 -0.048729 21.19377 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12.11785 -0.00000 8.89505 -0.065951 -0.000000 0.052440 6.72218 -0.00000 0.43871 0.065951 -0.000000 -0.052440 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6428962392 eV energy without entropy= -688.6428962392 energy(sigma->0) = -688.64289624 d Force = 0.4731268E-02[ 0.285E-03, 0.918E-02] d Energy = 0.4744458E-02-0.132E-04 d Force = 0.1875694E+01[ 0.188E+01, 0.187E+01] d Ewald = 0.2497016E+01-0.621E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7188597E-02 (-0.3131729E+00) number of electron 559.9999988 magnetization augmentation part 35.1491659 magnetization free energy = -0.676441553005E+03 energy without entropy= -0.676441553005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5577113E-02 (-0.6581853E-02) number of electron 559.9999988 magnetization augmentation part 35.1462469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 0.9363 free energy = -0.676447130117E+03 energy without entropy= -0.676447130117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5364323E-03 (-0.1317593E-03) number of electron 559.9999988 magnetization augmentation part 35.1480959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 0.9884 1.9487 free energy = -0.676446593685E+03 energy without entropy= -0.676446593685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1228163E-03 (-0.1034804E-03) number of electron 559.9999988 magnetization augmentation part 35.1493642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 2.2540 0.9851 0.9851 free energy = -0.676446470869E+03 energy without entropy= -0.676446470869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2365821E-05 (-0.1683078E-04) number of electron 559.9999988 magnetization augmentation part 35.1489675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 2.4079 1.0972 1.0972 0.8270 free energy = -0.676446468503E+03 energy without entropy= -0.676446468503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.3688692E-06 (-0.3567453E-05) number of electron 559.9999988 magnetization augmentation part 35.1489675 magnetization free energy = -0.676446468872E+03 energy without entropy= -0.676446468872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5157 2 -35.5157 3 -35.2222 4 -35.2222 5 -35.0738 6 -35.0738 7 -35.0738 8 -35.0738 9 -39.1248 10 -39.6044 11 -39.0587 12 -39.0587 13 -39.0256 14 -39.0256 15 -39.0256 16 -39.0256 17 -95.1003 18 -95.1003 19 -95.1003 20 -95.1003 21 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12.95109 3.10849 7.90185 -0.003900 0.002839 0.018373 9.42325 -0.00000 4.66687 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.47954 4.04877 4.72629 -0.000000 0.000000 -0.000000 14.36696 4.04877 4.60746 -0.000000 0.000000 -0.000000 19.54830 4.02530 2.15205 0.015922 0.022080 -0.034046 19.07304 4.02530 6.94403 -0.015922 0.022080 0.034046 9.18562 4.07224 7.06286 -0.015922 -0.022080 0.034046 9.66089 4.07224 2.27089 0.015922 -0.022080 -0.034046 21.20215 5.33348 4.68390 0.011065 -0.020484 0.043182 17.41920 5.33348 4.41219 -0.011065 -0.020484 -0.043182 7.53178 2.76406 4.53102 -0.011065 0.020484 -0.043182 11.31473 2.76406 4.80273 0.011065 0.020484 0.043182 16.91965 2.73614 9.20804 0.017921 0.069456 -0.068783 21.70170 2.73614 -0.11195 -0.017921 0.069456 0.068783 11.81428 5.36141 0.00688 -0.017921 -0.069456 0.068783 7.03223 5.36141 9.32687 0.017921 -0.069456 -0.068783 3.93889 -0.00000 2.54063 -0.007371 0.000000 -0.037337 14.90762 -0.00000 6.79312 0.007371 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4.13670 0.049749 -0.053440 0.025690 17.87671 6.65978 4.95938 -0.049749 -0.053440 -0.025690 7.98929 1.43777 5.07821 -0.049749 0.053440 -0.025690 10.85722 1.43777 4.25554 0.049749 0.053440 0.025690 20.25845 1.40740 8.97240 -0.039519 -0.033411 -0.082395 18.36290 1.40740 0.12368 0.039519 -0.033411 0.082395 8.47548 6.69015 0.24252 0.039519 0.033411 0.082395 10.37103 6.69015 9.09123 -0.039519 0.033411 -0.082395 21.18840 2.98830 1.27414 -0.034750 0.015234 -0.089418 17.43295 2.98830 7.82194 0.034750 0.015234 0.089418 7.54553 5.10924 7.94078 0.034750 -0.015234 0.089418 11.30098 5.10924 1.39297 -0.034750 -0.015234 -0.089418 22.69253 5.41226 4.77600 -0.076922 0.009434 0.010008 15.92881 5.41226 4.32008 0.076922 0.009434 -0.010008 6.04140 2.68528 4.43892 0.076922 -0.009434 -0.010008 12.80511 2.68528 4.89483 -0.076922 -0.009434 0.010008 3.39831 2.69195 0.12418 -0.017378 0.001440 -0.015805 15.44820 2.69195 9.20956 0.017378 0.001440 0.015805 25.33562 5.40560 9.09073 0.017378 -0.001440 0.015805 13.28573 5.40560 0.00535 -0.017378 -0.001440 -0.015805 0.82651 -0.00000 2.07926 0.025160 0.000000 -0.071592 18.02000 -0.00000 7.25449 -0.025160 0.000000 0.071592 9.89825 -0.00000 6.65422 -0.032983 0.000000 -0.064201 8.94826 -0.00000 2.67952 0.032983 0.000000 0.064201 3.58988 2.81546 6.15460 -0.024214 -0.011765 -0.039867 15.25663 2.81546 3.17914 0.024214 -0.011765 0.039867 25.14405 5.28209 3.06031 0.024214 0.011765 0.039867 13.47730 5.28209 6.03577 -0.024214 0.011765 -0.039867 20.24949 5.86034 1.47216 -0.047004 -0.054041 -0.040975 18.37185 5.86034 7.62392 0.047004 -0.054041 0.040975 8.48443 2.23720 7.74276 0.047004 0.054041 0.040975 10.36208 2.23720 1.59099 -0.047004 0.054041 -0.040975 19.58438 2.16187 6.17108 -0.059844 0.029858 0.003763 19.03697 2.16187 2.92501 0.059844 0.029858 -0.003763 9.14955 5.93568 3.04384 0.059844 -0.029858 -0.003763 9.69696 5.93568 6.28991 -0.059844 -0.029858 0.003763 3.57541 2.99842 3.21890 -0.012670 -0.090132 -0.032702 15.27110 2.99842 6.11485 0.012670 -0.090132 0.032702 25.15852 5.09912 5.99602 0.012670 0.090132 0.032702 13.46283 5.09912 3.10006 -0.012670 0.090132 -0.032702 12.14223 -0.00000 7.91707 0.081578 0.000000 0.052369 6.70428 -0.00000 1.41668 -0.081578 0.000000 -0.052369 1.81205 -0.00000 1.97590 -0.083583 0.000000 0.005224 17.03445 -0.00000 7.35785 0.083583 0.000000 -0.005224 0.72096 -0.00000 3.04991 -0.102387 0.000000 0.030168 18.12555 -0.00000 6.28383 0.102387 0.000000 -0.030168 10.83404 -0.00000 7.01151 -0.037426 0.000000 0.128931 8.01247 -0.00000 2.32224 0.037426 0.000000 -0.128931 9.34296 -0.00000 7.45384 0.035376 0.000000 -0.083007 9.50354 -0.00000 1.87991 -0.035376 0.000000 0.083007 4.20949 2.47124 6.86992 0.009169 -0.011331 -0.023393 14.63702 2.47124 2.46382 -0.009169 -0.011331 0.023393 24.52444 5.62631 2.34499 -0.009169 0.011331 0.023393 14.09691 5.62631 6.75109 0.009169 0.011331 -0.023393 3.02529 2.05145 5.89069 0.038703 -0.034803 0.005618 15.82122 2.05145 3.44305 -0.038703 -0.034803 -0.005618 25.70863 6.04610 3.32422 -0.038703 0.034803 -0.005618 12.91271 6.04610 5.77186 0.038703 0.034803 0.005618 21.18944 5.84330 1.16021 0.003426 0.012021 -0.048815 17.43190 5.84330 7.93587 -0.003426 0.012021 0.048815 7.54448 2.25424 8.05470 -0.003426 -0.012021 0.048815 11.30202 2.25424 1.27904 0.003426 -0.012021 -0.048815 20.30065 6.33438 2.33381 0.062207 0.028227 0.033172 18.32070 6.33438 6.76227 -0.062207 0.028227 -0.033172 8.43328 1.76317 6.88111 -0.062207 -0.028227 -0.033172 10.41323 1.76317 2.45264 0.062207 -0.028227 0.033172 20.38287 1.82023 5.72183 0.048397 0.021605 -0.063947 18.23847 1.82023 3.37425 -0.048397 0.021605 0.063947 8.35105 6.27732 3.49308 -0.048397 -0.021605 0.063947 10.49545 6.27732 5.84066 0.048397 -0.021605 -0.063947 19.42980 1.54922 6.91701 0.028510 -0.007846 0.068646 19.19154 1.54922 2.17907 -0.028510 -0.007846 -0.068646 9.30412 6.54833 2.29790 -0.028510 0.007846 -0.068646 9.54238 6.54833 7.03584 0.028510 0.007846 0.068646 3.70112 2.02050 3.13361 0.014568 0.059783 0.011935 15.14539 2.02050 6.20013 -0.014568 0.059783 -0.011935 25.03281 6.07705 6.08130 -0.014568 -0.059783 -0.011935 13.58854 6.07705 3.01478 0.014568 -0.059783 0.011935 22.51131 3.17426 2.48404 0.010124 0.048475 0.018428 16.11003 3.17426 6.61205 -0.010124 0.048475 -0.018428 6.22262 4.92328 6.73088 -0.010124 -0.048475 -0.018428 12.62389 4.92328 2.60287 0.010124 -0.048475 0.018428 13.09012 -0.00000 7.62480 0.037474 0.000000 -0.031698 5.75639 -0.00000 1.70895 -0.037474 0.000000 0.031698 12.12035 -0.00000 8.89764 -0.035717 0.000000 0.002342 6.72616 -0.00000 0.43611 0.035717 0.000000 -0.002342 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6573175539 eV energy without entropy= -688.6573175539 energy(sigma->0) = -688.65731755 d Force = 0.1447726E-01[ 0.115E-01, 0.175E-01] d Energy = 0.1442131E-01 0.559E-04 d Force =-0.3433936E+01[-0.341E+01,-0.346E+01] d Ewald =-0.2600998E+01-0.833E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014421 1 .order -0.014377 -0.017390 -0.011364 (g-gl).g = 0.569E-01 g.g = 0.573E-01 gl.gl = 0.692E-01 g(Force) = 0.573E-01 g(Stress)= 0.480E-04 ortho = 0.718E-03 gamma = 0.82248 trial = 0.30021 opt step = 0.80643 (harmonic = 0.86630) maximal distance =0.02515174 next E = -688.667111 (d E = -0.02421) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7106288E-02 (-0.8897375E+00) number of electron 559.9999999 magnetization augmentation part 35.1487618 magnetization free energy = -0.676439362215E+03 energy without entropy= -0.676439362215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1583707E-01 (-0.1869887E-01) number of electron 559.9999999 magnetization augmentation part 35.1442143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 0.9418 free energy = -0.676455199283E+03 energy without entropy= -0.676455199283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1538239E-02 (-0.3767548E-03) number of electron 559.9999999 magnetization augmentation part 35.1469135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 0.9879 1.9481 free energy = -0.676453661044E+03 energy without entropy= -0.676453661044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3453257E-03 (-0.2913990E-03) number of electron 559.9999999 magnetization augmentation part 35.1488204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2507 0.9891 0.9891 free energy = -0.676453315718E+03 energy without entropy= -0.676453315718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6055532E-05 (-0.4795226E-04) number of electron 559.9999999 magnetization augmentation part 35.1482078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.4023 1.0997 1.0997 0.8255 free energy = -0.676453309663E+03 energy without entropy= -0.676453309663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9458745E-06 (-0.1000977E-04) number of electron 559.9999999 magnetization augmentation part 35.1480042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 2.4145 1.1015 1.1015 0.9412 0.9412 free energy = -0.676453310609E+03 energy without entropy= -0.676453310609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3993438E-05 (-0.6885964E-06) number of electron 559.9999999 magnetization augmentation part 35.1480042 magnetization free energy = -0.676453306615E+03 energy without entropy= -0.676453306615E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5248 2 -35.5248 3 -35.2225 4 -35.2225 5 -35.0788 6 -35.0788 7 -35.0788 8 -35.0788 9 -39.1291 10 -39.5708 11 -39.0681 12 -39.0681 13 -39.0347 14 -39.0347 15 -39.0347 16 -39.0347 17 -95.1022 18 -95.1022 19 -95.1022 20 -95.1022 21 -94.8695 22 -94.8695 23 -94.8695 24 -94.8695 25 -93.9217 26 -93.9217 27 -93.5428 28 -93.5428 29 -93.2775 30 -93.2775 31 -93.2775 32 -93.2775 33 -74.4246 34 -74.4246 35 -74.4246 36 -74.4246 37 -74.5471 38 -74.5471 39 -74.5471 40 -74.5471 41 -74.5907 42 -74.5907 43 -74.5907 44 -74.5907 45 -74.7648 46 -74.7648 47 -74.7648 48 -74.7648 49 -74.5843 50 -74.5843 51 -74.5843 52 -74.5843 53 -74.5103 54 -74.5103 55 -74.5103 56 -74.5103 57 -74.6828 58 -74.6828 59 -74.6828 60 -74.6828 61 -74.1827 62 -74.1827 63 -74.1827 64 -74.1827 65 -75.5649 66 -75.5649 67 -74.9549 68 -74.9549 69 -75.2111 70 -75.2111 71 -75.2111 72 -75.2111 73 -74.7793 74 -74.7793 75 -74.7793 76 -74.7793 77 -75.2448 78 -75.2448 79 -75.2448 80 -75.2448 81 -75.0647 82 -75.0647 83 -75.0647 84 -75.0647 85 -75.0613 86 -75.0613 87 -38.9403 88 -38.9403 89 -39.3660 90 -39.3660 91 -38.0481 92 -38.0481 93 -39.0789 94 -39.0789 95 -38.3180 96 -38.3180 97 -38.3180 98 -38.3180 99 -38.8441 100 -38.8442 101 -38.8441 102 -38.8442 103 -38.1686 104 -38.1686 105 -38.1686 106 -38.1686 107 -38.4878 108 -38.4878 109 -38.4878 110 -38.4878 111 -38.8875 112 -38.8875 113 -38.8875 114 -38.8875 115 -38.9638 116 -38.9638 117 -38.9638 118 -38.9638 119 -38.5947 120 -38.5947 121 -38.5947 122 -38.5947 123 -38.2939 124 -38.2939 125 -38.2939 126 -38.2939 127 -38.5375 128 -38.5375 129 -38.7239 130 -38.7239 E-fermi : -0.2174 XC(G=0): -8.5231 alpha+bet : -7.6955 Fermi energy: -0.2173578503 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.134E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31366 -0.00000 3.85678 0.060592 -0.000000 -0.007375 5.54378 -0.00000 5.47695 -0.060592 -0.000000 0.007375 2.89296 -0.00000 8.80889 0.024830 -0.000000 -0.006244 15.96447 -0.00000 0.52483 -0.024830 -0.000000 0.006244 22.85122 4.98474 7.78200 -0.000493 -0.001343 0.019348 15.79324 4.98474 1.31259 0.000493 -0.001343 -0.019348 5.89972 3.10705 1.43216 0.000493 0.001343 -0.019348 12.95771 3.10705 7.90157 -0.000493 0.001343 0.019348 9.42872 -0.00000 4.66686 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.48196 4.04590 4.72664 0.000000 -0.000000 0.000000 14.37547 4.04590 4.60708 0.000000 -0.000000 0.000000 19.56127 4.02632 2.14858 -0.005541 -0.022391 -0.009967 19.08320 4.02632 6.94601 0.005541 -0.022391 0.009967 9.18968 4.06547 7.06558 0.005541 0.022391 0.009967 9.66775 4.06547 2.26815 -0.005541 0.022391 -0.009967 21.21627 5.32797 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10.40563 4.28226 8.67878 0.008422 -0.044780 -0.022023 20.80827 4.23777 3.77778 0.073542 0.032966 0.061724 17.83619 4.23777 5.31681 -0.073542 0.032966 -0.061724 7.94268 3.85402 5.43638 -0.073542 -0.032966 -0.061724 10.91476 3.85402 3.89735 0.073542 -0.032966 0.061724 20.64807 5.11219 6.03274 0.048549 -0.008380 0.006333 17.99640 5.11219 3.06185 -0.048549 -0.008380 -0.006333 8.10288 2.97960 3.18142 -0.048549 0.008380 -0.006333 10.75455 2.97960 6.15231 0.048549 0.008380 0.006333 20.75620 6.65106 4.13185 0.047763 0.017395 0.000583 17.88826 6.65106 4.96274 -0.047763 0.017395 -0.000583 7.99474 1.44073 5.08231 -0.047763 -0.017395 -0.000583 10.86269 1.44073 4.25141 0.047763 -0.017395 0.000583 20.26868 1.40733 8.96567 -0.027998 -0.002832 -0.058988 18.37579 1.40733 0.12893 0.027998 -0.002832 0.058988 8.48227 6.68446 0.24849 0.027998 0.002832 0.058988 10.37516 6.68446 9.08523 -0.027998 0.002832 -0.058988 21.19836 2.98246 1.27124 -0.049596 0.037775 -0.024699 17.44611 2.98246 7.82335 0.049596 0.037775 0.024699 7.55259 5.10933 7.94291 0.049596 -0.037775 0.024699 11.30484 5.10933 1.39081 -0.049596 -0.037775 -0.024699 22.70529 5.40861 4.77420 -0.030437 -0.007598 0.013689 15.93917 5.40861 4.32039 0.030437 -0.007598 -0.013689 6.04566 2.68318 4.43996 0.030437 0.007598 -0.013689 12.81178 2.68318 4.89377 -0.030437 0.007598 0.013689 3.39625 2.69042 0.12422 0.031322 0.006108 -0.008323 15.46118 2.69042 9.20950 -0.031322 0.006108 0.008323 25.35470 5.40137 9.08993 -0.031322 -0.006108 0.008323 13.28977 5.40137 0.00466 0.031322 -0.006108 -0.008323 0.82993 -0.00000 2.06968 -0.023581 -0.000000 0.090920 18.02750 -0.00000 7.26405 0.023581 -0.000000 -0.090920 9.90858 -0.00000 6.64784 0.097001 -0.000000 -0.066472 8.94885 -0.00000 2.68589 -0.097001 -0.000000 0.066472 3.59298 2.80994 6.15361 -0.012333 0.065784 -0.059662 15.26445 2.80994 3.18012 0.012333 0.065784 0.059662 25.15797 5.28185 3.06055 0.012333 -0.065784 0.059662 13.48650 5.28185 6.03404 -0.012333 -0.065784 -0.059662 20.26654 5.85764 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0.046638 8.01703 -0.00000 2.31840 -0.026238 -0.000000 -0.046638 9.36035 -0.00000 7.44834 -0.137777 -0.000000 0.020158 9.49708 -0.00000 1.88538 0.137777 -0.000000 -0.020158 4.21109 2.46818 6.86921 0.040353 -0.026457 0.013141 14.64634 2.46818 2.46451 -0.040353 -0.026457 -0.013141 24.53986 5.62361 2.34495 -0.040353 0.026457 -0.013141 14.10461 5.62361 6.74964 0.040353 0.026457 0.013141 3.03105 2.04609 5.88937 -0.008808 -0.090272 -0.015337 15.82638 2.04609 3.44435 0.008808 -0.090272 0.015337 25.71989 6.04570 3.32479 0.008808 0.090272 0.015337 12.92457 6.04570 5.76980 -0.008808 0.090272 -0.015337 21.20413 5.83618 1.15571 0.002882 0.015756 -0.055416 17.44034 5.83618 7.93889 -0.002882 0.015756 0.055416 7.54682 2.25561 8.05845 -0.002882 -0.015756 0.055416 11.31061 2.25561 1.27527 0.002882 -0.015756 -0.055416 20.32877 6.32807 2.33820 0.052676 0.023120 0.014595 18.31569 6.32807 6.75639 -0.052676 0.023120 -0.014595 8.42217 1.76372 6.87596 -0.052676 -0.023120 -0.014595 10.43526 1.76372 2.45777 0.052676 -0.023120 0.014595 20.39597 1.82230 5.71258 -0.009462 0.033238 -0.024189 18.24849 1.82230 3.38201 0.009462 0.033238 0.024189 8.35498 6.26949 3.50158 0.009462 -0.033238 0.024189 10.50246 6.26949 5.83215 -0.009462 -0.033238 -0.024189 19.45177 1.54578 6.91801 0.055395 0.024974 0.031208 19.19269 1.54578 2.17658 -0.055395 0.024974 -0.031208 9.29917 6.54602 2.29615 -0.055395 -0.024974 -0.031208 9.55826 6.54602 7.03758 0.055395 -0.024974 0.031208 3.70369 2.01793 3.13313 -0.005405 0.084882 0.002421 15.15374 2.01793 6.20059 0.005405 0.084882 -0.002421 25.04726 6.07386 6.08103 0.005405 -0.084882 -0.002421 13.59720 6.07386 3.01356 -0.005405 -0.084882 0.002421 22.52335 3.17687 2.48270 0.133190 -0.005266 0.086859 16.12111 3.17687 6.61189 -0.133190 -0.005266 -0.086859 6.22760 4.91492 6.73146 -0.133190 0.005266 -0.086859 12.62984 4.91492 2.60226 0.133190 0.005266 0.086859 13.10365 -0.00000 7.62518 -0.038903 -0.000000 0.029021 5.75378 -0.00000 1.70855 0.038903 -0.000000 -0.029021 12.12456 -0.00000 8.90201 0.015722 -0.000000 -0.082696 6.73287 -0.00000 0.43172 -0.015722 -0.000000 0.082696 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6679447948 eV energy without entropy= -688.6679447948 energy(sigma->0) = -688.66794479 d Force = 0.1078683E-01[ 0.221E-02, 0.194E-01] d Energy = 0.1062724E-01 0.160E-03 d Force =-0.5692772E+01[-0.563E+01,-0.576E+01] d Ewald =-0.4280038E+01-0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1331529E-02 (-0.2748011E+00) number of electron 560.0000007 magnetization augmentation part 35.1482366 magnetization free energy = -0.676454642137E+03 energy without entropy= -0.676454642137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5071322E-02 (-0.5971804E-02) number of electron 560.0000007 magnetization augmentation part 35.1495181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 1.0075 free energy = -0.676459713460E+03 energy without entropy= -0.676459713460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5135710E-03 (-0.1606048E-03) number of electron 560.0000007 magnetization augmentation part 35.1516704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 1.0617 1.7802 free energy = -0.676459199889E+03 energy without entropy= -0.676459199889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.9571912E-04 (-0.6988689E-04) number of electron 560.0000007 magnetization augmentation part 35.1518757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 2.3032 1.0421 1.0421 free energy = -0.676459104170E+03 energy without entropy= -0.676459104170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.7744937E-05 (-0.1189471E-04) number of electron 560.0000007 magnetization augmentation part 35.1515984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.4406 1.1185 1.1185 0.8491 free energy = -0.676459111914E+03 energy without entropy= -0.676459111914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.5503680E-06 (-0.1610247E-05) number of electron 560.0000007 magnetization augmentation part 35.1515984 magnetization free energy = -0.676459112465E+03 energy without entropy= -0.676459112465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5250 2 -35.5250 3 -35.2220 4 -35.2220 5 -35.0789 6 -35.0789 7 -35.0789 8 -35.0789 9 -39.1250 10 -39.5588 11 -39.0711 12 -39.0711 13 -39.0400 14 -39.0400 15 -39.0400 16 -39.0400 17 -95.0990 18 -95.0990 19 -95.0990 20 -95.0990 21 -94.8679 22 -94.8679 23 -94.8679 24 -94.8679 25 -93.9116 26 -93.9116 27 -93.5430 28 -93.5430 29 -93.2815 30 -93.2815 31 -93.2815 32 -93.2815 33 -74.4204 34 -74.4204 35 -74.4204 36 -74.4204 37 -74.5565 38 -74.5565 39 -74.5565 40 -74.5565 41 -74.6000 42 -74.6000 43 -74.6000 44 -74.6000 45 -74.7596 46 -74.7596 47 -74.7596 48 -74.7596 49 -74.5829 50 -74.5829 51 -74.5829 52 -74.5829 53 -74.5134 54 -74.5134 55 -74.5134 56 -74.5134 57 -74.6694 58 -74.6694 59 -74.6694 60 -74.6694 61 -74.1766 62 -74.1766 63 -74.1766 64 -74.1766 65 -75.5586 66 -75.5586 67 -74.9566 68 -74.9566 69 -75.2083 70 -75.2083 71 -75.2083 72 -75.2083 73 -74.7820 74 -74.7820 75 -74.7820 76 -74.7820 77 -75.2382 78 -75.2382 79 -75.2382 80 -75.2382 81 -75.0739 82 -75.0739 83 -75.0739 84 -75.0739 85 -75.0557 86 -75.0557 87 -38.9473 88 -38.9473 89 -39.3865 90 -39.3865 91 -38.0530 92 -38.0530 93 -39.0497 94 -39.0497 95 -38.3027 96 -38.3027 97 -38.3027 98 -38.3027 99 -38.8258 100 -38.8259 101 -38.8258 102 -38.8259 103 -38.1633 104 -38.1633 105 -38.1633 106 -38.1633 107 -38.4664 108 -38.4664 109 -38.4664 110 -38.4664 111 -38.8668 112 -38.8668 113 -38.8668 114 -38.8668 115 -38.9516 116 -38.9516 117 -38.9516 118 -38.9516 119 -38.6251 120 -38.6251 121 -38.6251 122 -38.6251 123 -38.3498 124 -38.3498 125 -38.3498 126 -38.3498 127 -38.5408 128 -38.5408 129 -38.7472 130 -38.7472 E-fermi : -0.2138 XC(G=0): -8.5233 alpha+bet : -7.6962 Fermi energy: -0.2137692180 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2422 2.00000 2 -28.2422 2.00000 3 -27.9534 2.00000 4 -27.9533 2.00000 5 -27.8067 2.00000 6 -27.8067 2.00000 7 -27.8007 2.00000 8 -27.8006 2.00000 9 -23.5349 2.00000 10 -23.5264 2.00000 11 -23.4675 2.00000 12 -23.4652 2.00000 13 -23.2689 2.00000 14 -23.2610 2.00000 15 -23.2060 2.00000 16 -23.2000 2.00000 17 -20.3179 2.00000 18 -20.3023 2.00000 19 -19.9881 2.00000 20 -19.9682 2.00000 21 -19.9665 2.00000 22 -19.9447 2.00000 23 -19.9274 2.00000 24 -19.9241 2.00000 25 -19.8968 2.00000 26 -19.8818 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15.15658 2.01837 6.19953 0.012058 -0.006999 0.018931 25.05242 6.07076 6.07906 0.012058 0.006999 0.018931 13.60026 6.07076 3.01208 -0.012058 0.006999 -0.018931 22.53019 3.17805 2.48232 0.007210 0.000685 0.010657 16.12248 3.17805 6.60882 -0.007210 0.000685 -0.010657 6.22664 4.91107 6.72929 -0.007210 -0.000685 -0.010657 12.63435 4.91107 2.60278 0.007210 -0.000685 0.010657 13.10816 -0.00000 7.62471 -0.003014 -0.000000 0.042483 5.75284 -0.00000 1.70736 0.003014 -0.000000 -0.042483 12.12565 -0.00000 8.90126 0.042725 -0.000000 0.006975 6.73535 -0.00000 0.43081 -0.042725 -0.000000 -0.006975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6777485087 eV energy without entropy= -688.6777485087 energy(sigma->0) = -688.67774851 d Force = 0.9895412E-02[ 0.433E-02, 0.155E-01] d Energy = 0.9803714E-02 0.917E-04 d Force =-0.3652540E+01[-0.364E+01,-0.366E+01] d Ewald =-0.2342485E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009804 1 .order -0.009777 -0.015412 -0.004142 (g-gl).g = 0.346E-01 g.g = 0.361E-01 gl.gl = 0.573E-01 g(Force) = 0.359E-01 g(Stress)= 0.233E-03 ortho = 0.375E-02 gamma = 0.60375 trial = 0.40145 opt step = 0.54899 (harmonic = 0.54899) maximal distance =0.01173268 next E = -688.678483 (d E = -0.01054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1314793E-02 (-0.3717287E-01) number of electron 560.0000010 magnetization augmentation part 35.1514212 magnetization free energy = -0.676457797122E+03 energy without entropy= -0.676457797122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6946431E-03 (-0.8129652E-03) number of electron 560.0000010 magnetization augmentation part 35.1518042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 1.0040 free energy = -0.676458491765E+03 energy without entropy= -0.676458491765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6887034E-04 (-0.2146875E-04) number of electron 560.0000010 magnetization augmentation part 35.1526860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 1.0587 1.7962 free energy = -0.676458422895E+03 energy without entropy= -0.676458422895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1287454E-04 (-0.9527230E-05) number of electron 560.0000010 magnetization augmentation part 35.1527814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.3137 1.0442 1.0442 free energy = -0.676458410020E+03 energy without entropy= -0.676458410020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9774812E-06 (-0.1502335E-05) number of electron 560.0000010 magnetization augmentation part 35.1527814 magnetization free energy = -0.676458410998E+03 energy without entropy= -0.676458410998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6785111736 eV energy without entropy= -688.6785111736 energy(sigma->0) = -688.67851117 d Force = 0.8298478E-03[ 0.701E-04, 0.159E-02] d Energy = 0.7626650E-03 0.672E-04 d Force =-0.1337951E+01[-0.134E+01,-0.134E+01] d Ewald =-0.8565893E+00-0.481E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2661331E-02 (-0.2603188E+00) number of electron 560.0000017 magnetization augmentation part 35.1502905 magnetization free energy = -0.676461071351E+03 energy without entropy= -0.676461071351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5005634E-02 (-0.5580487E-02) number of electron 560.0000017 magnetization augmentation part 35.1509375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.676466076985E+03 energy without entropy= -0.676466076985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3192819E-03 (-0.1020042E-03) number of electron 560.0000017 magnetization augmentation part 35.1504057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 1.0440 1.8398 free energy = -0.676465757703E+03 energy without entropy= -0.676465757703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5693168E-04 (-0.7367917E-04) number of electron 560.0000017 magnetization augmentation part 35.1499091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.2033 1.0184 1.0184 free energy = -0.676465700771E+03 energy without entropy= -0.676465700771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.6759437E-06 (-0.1310093E-04) number of electron 560.0000017 magnetization augmentation part 35.1500109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.4298 1.0894 1.0894 0.8236 free energy = -0.676465701447E+03 energy without entropy= -0.676465701447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) 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-0.003887 0.035672 12.63850 4.90652 2.60317 -0.072295 -0.003887 -0.035672 13.11327 -0.00000 7.62550 0.037144 -0.000000 0.045361 5.75111 -0.00000 1.70495 -0.037144 -0.000000 -0.045361 12.12738 -0.00000 8.90161 0.062942 -0.000000 0.024943 6.73700 -0.00000 0.42884 -0.062942 -0.000000 -0.024943 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6886293810 eV energy without entropy= -688.6886293810 energy(sigma->0) = -688.68862938 d Force = 0.1015110E-01[ 0.844E-02, 0.119E-01] d Energy = 0.1011821E-01 0.329E-04 d Force = 0.2384723E+01[ 0.240E+01, 0.236E+01] d Ewald = 0.2806827E+01-0.422E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010118 1 .order -0.010082 -0.011727 -0.008437 (g-gl).g = 0.302E-01 g.g = 0.273E-01 gl.gl = 0.361E-01 g(Force) = 0.271E-01 g(Stress)= 0.181E-03 ortho =-0.105E-03 gamma = 0.83460 trial = 0.43096 opt step = 1.53592 (harmonic = 1.53592) maximal distance =0.03000695 next E = -688.699409 (d E = -0.02090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2662368E-01 (-0.1709907E+01) number of electron 560.0000023 magnetization augmentation part 35.1439267 magnetization free energy = -0.676439077764E+03 energy without entropy= -0.676439077764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3304028E-01 (-0.3686894E-01) number of electron 560.0000023 magnetization augmentation part 35.1466867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.676472118043E+03 energy without entropy= -0.676472118043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2115000E-02 (-0.6719862E-03) number of electron 560.0000023 magnetization augmentation part 35.1440403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 1.0469 1.8286 free energy = -0.676470003043E+03 energy without entropy= -0.676470003043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3943025E-03 (-0.4940953E-03) number of electron 560.0000023 magnetization augmentation part 35.1422486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.2115 1.0181 1.0181 free energy = -0.676469608741E+03 energy without entropy= -0.676469608741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.9046344E-06 (-0.8852538E-04) number of electron 560.0000023 magnetization augmentation part 35.1426304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.4435 1.0868 1.0868 0.8244 free energy = -0.676469607836E+03 energy without entropy= -0.676469607836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1462714E-04 (-0.1585232E-04) number of electron 560.0000023 magnetization augmentation part 35.1428652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.5298 1.1315 1.1315 0.9621 0.9621 free energy = -0.676469622463E+03 energy without entropy= -0.676469622463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.5978269E-05 (-0.1296361E-05) number of electron 560.0000023 magnetization augmentation part 35.1428652 magnetization free energy = -0.676469616485E+03 energy without entropy= -0.676469616485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5439 2 -35.5439 3 -35.2408 4 -35.2408 5 -35.0812 6 -35.0812 7 -35.0812 8 -35.0812 9 -39.1369 10 -39.5415 11 -39.0733 12 -39.0733 13 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-12.23014 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1128.03667 1128.03667 1128.03667 Ewald -5163.11682 -8028.38096 -7375.59645 0.00000 -0.00000 394.04599 Hartree 5989.32454 4068.80662 4335.40438 0.00007 -0.00004 335.05732 E(xc) -2507.94218 -2512.90837 -2510.10176 0.00011 0.00001 0.81616 Local -9067.95568 -4482.10859 -5248.05359 0.00101 0.00002 -739.45086 n-local -685.06113 -694.40145 -688.97056 0.00321 -0.00261 -2.43630 augment 157.16455 169.39370 158.56990 -0.00115 0.00016 1.60783 Kinetic 10164.43973 10365.12628 10213.18856 0.06819 0.00095 9.83668 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.66407 -14.50916 -13.94746 -0.00000 0.00000 0.46913 ------------------------------------------------------------------------------------- Total 1.22561 -0.94526 -1.47031 0.00000 0.00000 -0.05404 in kB 1.28281 -0.98937 -1.53893 0.00000 0.00000 -0.05656 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0.093721 -0.056936 -0.000360 3.70514 2.01743 3.12908 -0.032758 -0.031163 -0.038304 15.16459 2.01743 6.19879 0.032758 -0.031163 0.038304 25.06671 6.06439 6.07494 0.032758 0.031163 0.038304 13.60726 6.06439 3.00522 -0.032758 0.031163 -0.038304 22.54699 3.18335 2.47982 -0.156422 0.006479 -0.081456 16.12698 3.18335 6.60033 0.156422 0.006479 0.081456 6.22485 4.89847 6.72419 0.156422 -0.006479 0.081456 12.64487 4.89847 2.60368 -0.156422 -0.006479 -0.081456 13.12216 -0.00000 7.62796 0.106845 -0.000000 0.040204 5.74757 -0.00000 1.69990 -0.106845 0.000000 -0.040204 12.13081 -0.00000 8.90322 0.090045 0.000000 -0.014202 6.73891 -0.00000 0.42465 -0.090045 0.000000 0.014202 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6997516813 eV energy without entropy= -688.6997516813 energy(sigma->0) = -688.69975168 d Force = 0.1061508E-01[-0.421E-03, 0.217E-01] d Energy = 0.1112230E-01-0.507E-03 d Force = 0.6294717E+01[ 0.643E+01, 0.616E+01] d Ewald = 0.7386326E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2755659E-02 (-0.4476986E-01) number of electron 560.0000022 magnetization augmentation part 35.1404440 magnetization free energy = -0.676472378122E+03 energy without entropy= -0.676472378122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8449956E-03 (-0.9620483E-03) number of electron 560.0000022 magnetization augmentation part 35.1411407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 0.9543 free energy = -0.676473223118E+03 energy without entropy= -0.676473223118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5889309E-04 (-0.1789477E-04) number of electron 560.0000022 magnetization augmentation part 35.1413938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 1.0623 1.7435 free energy = -0.676473164225E+03 energy without entropy= -0.676473164225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1173772E-04 (-0.1316774E-04) number of electron 560.0000022 magnetization augmentation part 35.1412480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.1028 1.0293 1.0293 free energy = -0.676473152487E+03 energy without entropy= -0.676473152487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.7874260E-06 (-0.2222518E-05) number of electron 560.0000022 magnetization augmentation part 35.1412480 magnetization free energy = -0.676473153274E+03 energy without entropy= -0.676473153274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5445 2 -35.5445 3 -35.2417 4 -35.2417 5 -35.0812 6 -35.0812 7 -35.0812 8 -35.0812 9 -39.1335 10 -39.5364 11 -39.0713 12 -39.0713 13 -39.0291 14 -39.0291 15 -39.0291 16 -39.0291 17 -95.0930 18 -95.0930 19 -95.0930 20 -95.0930 21 -94.8766 22 -94.8766 23 -94.8766 24 -94.8766 25 -93.9049 26 -93.9049 27 -93.5363 28 -93.5363 29 -93.2967 30 -93.2967 31 -93.2967 32 -93.2967 33 -74.4093 34 -74.4093 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0.659E-06 0.808E+02 0.157E+02 -.327E-12 -.890E+02 -.611E+00 0.000E+00 0.815E+01 -.113E-03 -.206E-07 0.385E-05 ----------------------------------------------------------------------------------------------- -.110E-10 -.448E-10 -.119E-09 0.176E-12 0.431E-12 -.995E-13 0.444E-14 -.142E-13 -.888E-14 0.334E-11 -.176E-10 -.742E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33281 -0.00000 3.84630 0.046277 0.000000 0.013793 5.53818 -0.00000 5.48088 -0.046277 0.000000 -0.013793 2.89353 -0.00000 8.79782 0.005283 0.000000 0.005728 15.97746 -0.00000 0.52937 -0.005283 0.000000 -0.005728 22.86775 4.97599 7.77539 0.011707 -0.003419 0.006289 15.80917 4.97599 1.30337 -0.011707 -0.003419 -0.006289 5.90621 3.10497 1.42758 -0.011707 0.003419 -0.006289 12.96478 3.10497 7.89960 0.011707 0.003419 0.006289 9.43549 -0.00000 4.66359 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.48401 4.04048 4.72569 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0.025583 20.27586 1.40908 8.93440 0.010812 0.035422 -0.004882 18.40106 1.40908 0.14436 -0.010812 0.035422 0.004882 8.49810 6.67188 0.26857 -0.010812 -0.035422 0.004882 10.37289 6.67188 9.05861 0.010812 -0.035422 -0.004882 21.20147 2.97572 1.25488 0.057899 -0.061441 -0.158497 17.47545 2.97572 7.82388 -0.057899 -0.061441 0.158497 7.57249 5.10525 7.94809 -0.057899 0.061441 0.158497 11.29850 5.10525 1.37909 0.057899 0.061441 -0.158497 22.71907 5.39943 4.76616 0.155192 0.028160 0.055834 15.95785 5.39943 4.31261 -0.155192 0.028160 -0.055834 6.05489 2.68153 4.43682 -0.155192 -0.028160 -0.055834 12.81610 2.68153 4.89037 0.155192 -0.028160 0.055834 3.39138 2.68820 0.12252 -0.035294 -0.038458 0.007333 15.47960 2.68820 9.20466 0.035294 -0.038458 -0.007333 25.38257 5.39277 9.08045 0.035294 0.038458 -0.007333 13.29435 5.39277 -0.00169 -0.035294 0.038458 0.007333 0.83009 -0.00000 2.04915 -0.047202 0.000000 -0.079199 18.04090 -0.00000 7.27804 0.047202 0.000000 0.079199 9.93563 -0.00000 6.63457 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0.049364 7.54965 2.25701 8.07359 0.050949 -0.003586 0.049364 11.32134 2.25701 1.25359 -0.050949 -0.003586 -0.049364 20.39221 6.31603 2.33917 0.014071 0.010016 0.013973 18.28471 6.31603 6.73960 -0.014071 0.010016 -0.013973 8.38174 1.76494 6.86381 -0.014071 -0.010016 -0.013973 10.48925 1.76494 2.46338 0.014071 -0.010016 0.013973 20.40760 1.83550 5.68341 0.061522 -0.003740 -0.061497 18.26932 1.83550 3.39536 -0.061522 -0.003740 0.061497 8.36636 6.24547 3.51956 -0.061522 0.003740 0.061497 10.50463 6.24547 5.80762 0.061522 0.003740 -0.061497 19.50311 1.54424 6.91808 0.094457 0.052222 0.007679 19.17380 1.54424 2.16069 -0.094457 0.052222 -0.007679 9.27084 6.53672 2.28490 -0.094457 -0.052222 -0.007679 9.60015 6.53672 7.04228 0.094457 -0.052222 0.007679 3.70519 2.01720 3.12853 -0.032405 -0.025469 -0.037427 15.16579 2.01720 6.19866 0.032405 -0.025469 0.037427 25.06876 6.06377 6.07445 0.032405 0.025469 0.037427 13.60816 6.06377 3.00432 -0.032405 0.025469 -0.037427 22.54876 3.18387 2.47927 -0.133588 0.001057 -0.068325 16.12816 3.18387 6.59949 0.133588 0.001057 0.068325 6.22520 4.89709 6.72370 0.133588 -0.001057 0.068325 12.64579 4.89709 2.60348 -0.133588 -0.001057 -0.068325 13.12411 -0.00000 7.62823 0.092141 0.000000 0.043822 5.74688 -0.00000 1.69895 -0.092141 0.000000 -0.043822 12.13183 -0.00000 8.90318 0.090424 0.000000 -0.014818 6.73915 -0.00000 0.42400 -0.090424 0.000000 0.014818 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7047139167 eV energy without entropy= -688.7047139167 energy(sigma->0) = -688.70471392 d Force = 0.4746382E-02[ 0.458E-02, 0.492E-02] d Energy = 0.4962235E-02-0.216E-03 d Force = 0.6920898E+00[ 0.696E+00, 0.688E+00] d Ewald = 0.1086772E+01-0.395E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004962 1 .order -0.004953 -0.005126 -0.004781 (g-gl).g = 0.965E-01 g.g = 0.102E+00 gl.gl = 0.273E-01 g(Force) = 0.100E+00 g(Stress)= 0.169E-02 ortho = 0.331E-03 gamma = 3.53320 trial = 0.04960 opt step = 0.19840 (harmonic = 0.73695) maximal distance =0.01384668 next E = -688.737830 (d E = -0.03808) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1472425E-02 (-0.4013137E+00) number of electron 560.0000020 magnetization augmentation part 35.1340657 magnetization free energy = -0.676474624913E+03 energy without entropy= -0.676474624913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7544465E-02 (-0.8570956E-02) number of electron 560.0000020 magnetization augmentation part 35.1365638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.676482169378E+03 energy without entropy= -0.676482169378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5260544E-03 (-0.1552153E-03) number of electron 560.0000020 magnetization augmentation part 35.1370431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 1.0563 1.7684 free energy = -0.676481643323E+03 energy without entropy= -0.676481643323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1016398E-03 (-0.1166949E-03) number of electron 560.0000020 magnetization augmentation part 35.1364790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.1190 1.0438 1.0438 free energy = -0.676481541683E+03 energy without entropy= -0.676481541683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4644477E-05 (-0.2110567E-04) number of electron 560.0000020 magnetization augmentation part 35.1366738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.3951 1.0940 1.0940 0.8268 free energy = -0.676481546328E+03 energy without entropy= -0.676481546328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4109192E-05 (-0.3160842E-05) number of electron 560.0000020 magnetization augmentation part 35.1366738 magnetization free energy = -0.676481550437E+03 energy without entropy= -0.676481550437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5438 2 -35.5438 3 -35.2414 4 -35.2414 5 -35.0797 6 -35.0797 7 -35.0797 8 -35.0797 9 -39.1234 10 -39.5197 11 -39.0651 12 -39.0651 13 -39.0360 14 -39.0360 15 -39.0360 16 -39.0360 17 -95.0941 18 -95.0941 19 -95.0941 20 -95.0941 21 -94.8780 22 -94.8780 23 -94.8780 24 -94.8780 25 -93.9049 26 -93.9049 27 -93.5353 28 -93.5353 29 -93.2947 30 -93.2947 31 -93.2947 32 -93.2947 33 -74.4161 34 -74.4161 35 -74.4161 36 -74.4161 37 -74.5293 38 -74.5293 39 -74.5293 40 -74.5293 41 -74.5995 42 -74.5995 43 -74.5995 44 -74.5995 45 -74.7825 46 -74.7825 47 -74.7825 48 -74.7825 49 -74.6149 50 -74.6149 51 -74.6149 52 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----------------------------------------------------------------------------------------------- 0.576E-10 -.812E-10 -.113E-09 0.238E-12 0.187E-12 -.995E-13 0.977E-14 0.209E-13 -.355E-14 -.154E-10 0.107E-10 0.251E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33834 -0.00000 3.84379 0.040208 0.000000 0.018657 5.53644 -0.00000 5.48134 -0.040208 0.000000 -0.018657 2.89393 -0.00000 8.79489 -0.001679 0.000000 0.008711 15.98085 -0.00000 0.53025 0.001679 0.000000 -0.008711 22.87247 4.97391 7.77357 0.015930 -0.003546 0.003545 15.81330 4.97391 1.30101 -0.015930 -0.003546 -0.003545 5.90780 3.10447 1.42629 -0.015930 0.003546 -0.003545 12.96698 3.10447 7.89885 0.015930 0.003546 0.003545 9.43739 -0.00000 4.66257 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.48464 4.03919 4.72520 0.000000 0.000000 -0.000000 14.39014 4.03919 4.59993 0.000000 0.000000 -0.000000 19.58483 4.02311 2.13127 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0.029607 12.64855 4.89297 2.60288 -0.064710 0.015063 -0.029607 13.12997 -0.00000 7.62903 0.047751 0.000000 0.054653 5.74481 -0.00000 1.69610 -0.047751 0.000000 -0.054653 12.13491 -0.00000 8.90309 0.091766 0.000000 -0.016996 6.73987 -0.00000 0.42205 -0.091766 0.000000 0.016996 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7173702024 eV energy without entropy= -688.7173702024 energy(sigma->0) = -688.71737020 d Force = 0.1203873E-01[ 0.103E-01, 0.137E-01] d Energy = 0.1265629E-01-0.618E-03 d Force = 0.2118451E+01[ 0.215E+01, 0.209E+01] d Ewald = 0.3303926E+01-0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2086962E-01 (-0.1604930E+01) number of electron 560.0000016 magnetization augmentation part 35.1218126 magnetization free energy = -0.676460676710E+03 energy without entropy= -0.676460676710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3025886E-01 (-0.3446246E-01) number of electron 560.0000016 magnetization augmentation part 35.1276111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.676490935571E+03 energy without entropy= -0.676490935571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2125863E-02 (-0.6210535E-03) number of electron 560.0000016 magnetization augmentation part 35.1276061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 1.0560 1.7654 free energy = -0.676488809708E+03 energy without entropy= -0.676488809708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4202647E-03 (-0.4744269E-03) number of electron 560.0000016 magnetization augmentation part 35.1260846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 2.1144 1.0405 1.0405 free energy = -0.676488389444E+03 energy without entropy= -0.676488389444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1401639E-04 (-0.8559531E-04) number of electron 560.0000016 magnetization augmentation part 35.1265683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.3932 1.0922 1.0922 0.8284 free energy = -0.676488403460E+03 energy without entropy= -0.676488403460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1603705E-04 (-0.1310967E-04) number of electron 560.0000016 magnetization augmentation part 35.1265563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 2.4376 1.1728 1.1728 1.0205 1.0205 free energy = -0.676488419497E+03 energy without entropy= -0.676488419497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4538109E-05 (-0.1317056E-05) number of electron 560.0000016 magnetization augmentation part 35.1265563 magnetization free energy = -0.676488414959E+03 energy without entropy= -0.676488414959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5421 2 -35.5421 3 -35.2405 4 -35.2405 5 -35.0765 6 -35.0765 7 -35.0765 8 -35.0765 9 -39.1037 10 -39.4869 11 -39.0528 12 -39.0528 13 -39.0500 14 -39.0500 15 -39.0500 16 -39.0500 17 -95.0962 18 -95.0962 19 -95.0962 20 -95.0962 21 -94.8813 22 -94.8813 23 -94.8813 24 -94.8813 25 -93.9046 26 -93.9046 27 -93.5334 28 -93.5334 29 -93.2907 30 -93.2907 31 -93.2907 32 -93.2907 33 -74.4284 34 -74.4284 35 -74.4284 36 -74.4284 37 -74.5490 38 -74.5490 39 -74.5490 40 -74.5490 41 -74.6099 42 -74.6099 43 -74.6099 44 -74.6099 45 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-.928E-04 -.575E-07 -.625E-03 ----------------------------------------------------------------------------------------------- -.239E-09 -.321E-10 0.122E-09 -.160E-12 -.176E-12 0.711E-13 -.622E-14 -.888E-14 0.355E-14 0.118E-10 -.234E-10 -.391E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34940 -0.00000 3.83877 0.027787 -0.000000 0.028560 5.53296 -0.00000 5.48227 -0.027787 -0.000000 -0.028560 2.89474 -0.00000 8.78902 -0.015366 -0.000000 0.014877 15.98762 -0.00000 0.53201 0.015366 -0.000000 -0.014877 22.88192 4.96974 7.76993 0.024610 -0.003603 -0.001973 15.82155 4.96974 1.29630 -0.024610 -0.003603 0.001973 5.91099 3.10348 1.42371 -0.024610 0.003603 0.001973 12.97137 3.10348 7.89733 0.024610 0.003603 -0.001973 9.44118 -0.00000 4.66052 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.48590 4.03661 4.72422 0.000000 -0.000000 -0.000000 14.39646 4.03661 4.59682 0.000000 -0.000000 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-0.047189 -0.046038 6.22830 4.88471 6.71934 -0.071536 0.047189 -0.046038 12.65407 4.88471 2.60170 0.071536 0.047189 0.046038 13.14170 -0.00000 7.63063 -0.039718 -0.000000 0.075514 5.74066 -0.00000 1.69041 0.039718 -0.000000 -0.075514 12.14105 -0.00000 8.90289 0.094444 -0.000000 -0.021357 6.74131 -0.00000 0.41815 -0.094444 -0.000000 0.021357 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7326670038 eV energy without entropy= -688.7326670038 energy(sigma->0) = -688.73266700 d Force = 0.1413699E-01[ 0.758E-02, 0.207E-01] d Energy = 0.1529680E-01-0.116E-02 d Force = 0.4428257E+01[ 0.456E+01, 0.430E+01] d Ewald = 0.6804766E+01-0.238E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1379676E+00 (-0.6406188E+01) number of electron 560.0000012 magnetization augmentation part 35.0953065 magnetization free energy = -0.676350451893E+03 energy without entropy= -0.676350451893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1219130E+00 (-0.1395474E+00) number of electron 560.0000012 magnetization augmentation part 35.1100343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 0.9453 free energy = -0.676472364882E+03 energy without entropy= -0.676472364882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8653020E-02 (-0.2507216E-02) number of electron 560.0000012 magnetization augmentation part 35.1061428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 1.0573 1.7472 free energy = -0.676463711863E+03 energy without entropy= -0.676463711863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1733869E-02 (-0.1970678E-02) number of electron 560.0000012 magnetization augmentation part 35.1014994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 2.0950 1.0360 1.0360 free energy = -0.676461977994E+03 energy without entropy= -0.676461977994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2639716E-04 (-0.3506755E-03) number of electron 560.0000012 magnetization augmentation part 35.1028149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.3915 1.0890 1.0890 0.8341 free energy = -0.676462004391E+03 energy without entropy= -0.676462004391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7012839E-04 (-0.5773283E-04) number of electron 560.0000012 magnetization augmentation part 35.1027498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 2.4319 1.1639 1.1639 1.0301 1.0301 free energy = -0.676462074519E+03 energy without entropy= -0.676462074519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.1827379E-04 (-0.6213852E-05) number of electron 560.0000012 magnetization augmentation part 35.1028492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.6141 1.8899 1.1250 0.8466 1.0136 1.0136 free energy = -0.676462056246E+03 energy without entropy= -0.676462056246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.9292271E-06 (-0.3059474E-05) number of electron 560.0000012 magnetization augmentation part 35.1028492 magnetization free energy = -0.676462057175E+03 energy without entropy= -0.676462057175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5391 2 -35.5391 3 -35.2394 4 -35.2394 5 -35.0702 6 -35.0702 7 -35.0702 8 -35.0702 9 -39.0666 10 -39.4216 11 -39.0282 12 -39.0282 13 -39.0774 14 -39.0774 15 -39.0774 16 -39.0774 17 -95.1006 18 -95.1006 19 -95.1006 20 -95.1006 21 -94.8888 22 -94.8888 23 -94.8888 24 -94.8888 25 -93.9046 26 -93.9046 27 -93.5293 28 -93.5293 29 -93.2828 30 -93.2828 31 -93.2828 32 -93.2828 33 -74.4546 34 -74.4546 35 -74.4546 36 -74.4546 37 -74.5883 38 -74.5883 39 -74.5883 40 -74.5883 41 -74.6319 42 -74.6319 43 -74.6319 44 -74.6319 45 -74.7659 46 -74.7659 47 -74.7659 48 -74.7659 49 -74.5983 50 -74.5983 51 -74.5983 52 -74.5983 53 -74.5458 54 -74.5458 55 -74.5458 56 -74.5458 57 -74.6071 58 -74.6071 59 -74.6071 60 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-.107E-13 0.220E-11 0.131E-10 0.192E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37153 -0.00000 3.82872 0.003183 0.000000 0.048053 5.52600 -0.00000 5.48412 -0.003183 0.000000 -0.048053 2.89637 -0.00000 8.77730 -0.042269 0.000000 0.026384 16.00115 -0.00000 0.53555 0.042269 0.000000 -0.026384 22.90081 4.96141 7.76264 0.041669 -0.003852 -0.012809 15.83805 4.96141 1.28688 -0.041669 -0.003852 0.012809 5.91738 3.10147 1.41854 -0.041669 0.003852 0.012809 12.98014 3.10147 7.89430 0.041669 0.003852 -0.012809 9.44876 -0.00000 4.65642 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.48843 4.03144 4.72225 0.000000 0.000000 -0.000000 14.40910 4.03144 4.59059 0.000000 0.000000 -0.000000 19.61442 4.01629 2.11387 0.029468 0.017891 0.141723 19.12444 4.01629 6.93564 -0.029468 0.017891 -0.141723 9.20377 4.04659 7.06731 -0.029468 -0.017891 -0.141723 9.69375 4.04659 2.24554 0.029468 -0.017891 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-0.114275 12.15334 -0.00000 8.90249 0.100130 0.000000 -0.030750 6.74418 -0.00000 0.41035 -0.100130 0.000000 0.030750 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7227784607 eV energy without entropy= -688.7227784607 energy(sigma->0) = -688.72277846 d Force =-0.1122399E-01[-0.376E-01, 0.151E-01] d Energy =-0.9888543E-02-0.134E-02 d Force = 0.9615660E+01[ 0.101E+02, 0.910E+01] d Ewald = 0.1439164E+02-0.478E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2760899E-01 (-0.3000408E+01) number of electron 560.0000014 magnetization augmentation part 35.1303149 magnetization free energy = -0.676434447254E+03 energy without entropy= -0.676434447254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5622606E-01 (-0.6376964E-01) number of electron 560.0000014 magnetization augmentation part 35.1262533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.676490673312E+03 energy without entropy= -0.676490673312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4012860E-02 (-0.1188896E-02) number of electron 560.0000014 magnetization augmentation part 35.1196592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 1.0672 1.7310 free energy = -0.676486660451E+03 energy without entropy= -0.676486660451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8074155E-03 (-0.8529949E-03) number of electron 560.0000014 magnetization augmentation part 35.1195971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.0888 1.0446 1.0446 free energy = -0.676485853036E+03 energy without entropy= -0.676485853036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2503961E-04 (-0.1487191E-03) number of electron 560.0000014 magnetization augmentation part 35.1194764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 2.3810 1.1027 1.1027 0.8336 free energy = -0.676485878075E+03 energy without entropy= -0.676485878075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2939052E-04 (-0.2519342E-04) number of electron 560.0000014 magnetization augmentation part 35.1192632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.4399 1.1783 1.1783 1.0298 1.0298 free energy = -0.676485907466E+03 energy without entropy= -0.676485907466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.8873256E-05 (-0.2958095E-05) number of electron 560.0000014 magnetization augmentation part 35.1192632 magnetization free energy = -0.676485898593E+03 energy without entropy= -0.676485898593E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5406 2 -35.5406 3 -35.2399 4 -35.2399 5 -35.0741 6 -35.0741 7 -35.0741 8 -35.0741 9 -39.0906 10 -39.4664 11 -39.0448 12 -39.0448 13 -39.0607 14 -39.0607 15 -39.0607 16 -39.0607 17 -95.0981 18 -95.0981 19 -95.0981 20 -95.0981 21 -94.8846 22 -94.8845 23 -94.8846 24 -94.8845 25 -93.9034 26 -93.9034 27 -93.5319 28 -93.5319 29 -93.2880 30 -93.2880 31 -93.2880 32 -93.2880 33 -74.4385 34 -74.4385 35 -74.4385 36 -74.4385 37 -74.5620 38 -74.5620 39 -74.5620 40 -74.5620 41 -74.6181 42 -74.6181 43 -74.6181 44 -74.6181 45 -74.7735 46 -74.7735 47 -74.7735 48 -74.7735 49 -74.6065 50 -74.6065 51 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6.71750 -0.156720 0.067389 -0.092709 12.65755 4.87950 2.60094 0.156720 0.067389 0.092709 13.14911 -0.00000 7.63163 -0.094373 -0.000000 0.088426 5.73804 -0.00000 1.68682 0.094373 -0.000000 -0.088426 12.14494 -0.00000 8.90276 0.096326 -0.000000 -0.024480 6.74222 -0.00000 0.41569 -0.096326 -0.000000 0.024480 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7354088150 eV energy without entropy= -688.7354088150 energy(sigma->0) = -688.73540881 d Force = 0.1335582E-01[ 0.103E-02, 0.257E-01] d Energy = 0.1263035E-01 0.725E-03 d Force =-0.6723264E+01[-0.648E+01,-0.696E+01] d Ewald =-0.9975051E+01 0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2199666E-02 (-0.3978758E+00) number of electron 560.0000014 magnetization augmentation part 35.1121309 magnetization free energy = -0.676483707800E+03 energy without entropy= -0.676483707800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7170833E-02 (-0.8466225E-02) number of electron 560.0000014 magnetization augmentation part 35.1225599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.676490878632E+03 energy without entropy= -0.676490878632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5297330E-03 (-0.1713685E-03) number of electron 560.0000014 magnetization augmentation part 35.1258445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 0.9703 2.0084 free energy = -0.676490348899E+03 energy without entropy= -0.676490348899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8018919E-04 (-0.1313979E-03) number of electron 560.0000014 magnetization augmentation part 35.1254253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 2.2507 0.9575 0.9575 free energy = -0.676490268710E+03 energy without entropy= -0.676490268710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5108050E-05 (-0.2292650E-04) number of electron 560.0000014 magnetization augmentation part 35.1243966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.3819 1.0702 1.0702 0.8282 free energy = -0.676490263602E+03 energy without entropy= -0.676490263602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3573143E-05 (-0.5575876E-05) number of electron 560.0000014 magnetization augmentation part 35.1243966 magnetization free energy = -0.676490267175E+03 energy without entropy= -0.676490267175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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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-0.047912 0.010314 19.57312 1.54576 6.91681 0.116434 0.048903 0.056182 19.14764 1.54576 2.14001 -0.116434 0.048903 -0.056182 9.23209 6.52036 2.26968 -0.116434 -0.048903 -0.056182 9.65758 6.52036 7.04647 0.116434 -0.048903 0.056182 3.70559 2.01358 3.11945 -0.025574 0.055637 -0.026123 15.18408 2.01358 6.19669 0.025574 0.055637 0.026123 25.09962 6.05253 6.06703 0.025574 -0.055637 0.026123 13.62114 6.05253 2.98979 -0.025574 -0.055637 -0.026123 22.57628 3.19097 2.47152 0.107238 -0.054943 0.065204 16.14448 3.19097 6.58529 -0.107238 -0.054943 -0.065204 6.22894 4.87515 6.71496 -0.107238 0.054943 -0.065204 12.66074 4.87515 2.60119 0.107238 0.054943 0.065204 13.15336 -0.00000 7.63298 -0.101873 -0.000000 0.080294 5.73631 -0.00000 1.68316 0.101873 -0.000000 -0.080294 12.14807 -0.00000 8.90215 0.088990 -0.000000 -0.018932 6.74160 -0.00000 0.41400 -0.088990 -0.000000 0.018932 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7483578781 eV energy without entropy= -688.7483578781 energy(sigma->0) = -688.74835788 d Force = 0.1202132E-01[ 0.102E-01, 0.138E-01] d Energy = 0.1294906E-01-0.928E-03 d Force =-0.2387097E+01[-0.235E+01,-0.242E+01] d Ewald = 0.8573493E+00-0.324E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012949 1 .order -0.012915 -0.014711 -0.011119 (g-gl).g = 0.877E-01 g.g = 0.834E-01 gl.gl = 0.102E+00 g(Force) = 0.806E-01 g(Stress)= 0.279E-02 ortho =-0.494E-04 gamma = 0.85794 trial = 0.17649 opt step = 0.70595 (harmonic = 0.72291) maximal distance =0.04194045 next E = -688.765537 (d E = -0.03013) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6885661E-01 (-0.3581751E+01) number of electron 560.0000015 magnetization augmentation part 35.1019973 magnetization free energy = -0.676421406997E+03 energy without entropy= -0.676421406997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6509595E-01 (-0.7740112E-01) number of electron 560.0000015 magnetization augmentation part 35.1352247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 0.9843 free energy = -0.676486502943E+03 energy without entropy= -0.676486502943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4833845E-02 (-0.1575239E-02) number of electron 560.0000015 magnetization augmentation part 35.1419708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 0.9683 1.9888 free energy = -0.676481669098E+03 energy without entropy= -0.676481669098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6791903E-03 (-0.1178022E-02) number of electron 560.0000015 magnetization augmentation part 35.1394318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.2182 0.9597 0.9597 free energy = -0.676480989908E+03 energy without entropy= -0.676480989908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6215565E-04 (-0.2046963E-03) number of electron 560.0000015 magnetization augmentation part 35.1367980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.3422 1.0718 1.0718 0.8295 free energy = -0.676480927752E+03 energy without entropy= -0.676480927752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2215555E-04 (-0.4867643E-04) number of electron 560.0000015 magnetization augmentation part 35.1363270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.3436 1.1658 1.1658 0.9731 0.9731 free energy = -0.676480949908E+03 energy without entropy= -0.676480949908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.9429961E-05 (-0.4565600E-05) number of electron 560.0000015 magnetization augmentation part 35.1363270 magnetization free energy = -0.676480940478E+03 energy without entropy= -0.676480940478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5543 2 -35.5543 3 -35.2445 4 -35.2445 5 -35.0785 6 -35.0785 7 -35.0785 8 -35.0785 9 -39.0719 10 -39.4158 11 -39.0625 12 -39.0625 13 -39.0317 14 -39.0317 15 -39.0317 16 -39.0317 17 -95.0944 18 -95.0944 19 -95.0944 20 -95.0944 21 -94.8533 22 -94.8532 23 -94.8533 24 -94.8532 25 -93.9053 26 -93.9053 27 -93.5220 28 -93.5220 29 -93.2772 30 -93.2772 31 -93.2772 32 -93.2772 33 -74.3930 34 -74.3930 35 -74.3930 36 -74.3930 37 -74.5291 38 -74.5291 39 -74.5291 40 -74.5291 41 -74.6071 42 -74.6071 43 -74.6071 44 -74.6071 45 -74.7798 46 -74.7798 47 -74.7798 48 -74.7798 49 -74.5858 50 -74.5858 51 -74.5858 52 -74.5858 53 -74.4865 54 -74.4865 55 -74.4865 56 -74.4865 57 -74.6616 58 -74.6616 59 -74.6616 60 -74.6616 61 -74.1891 62 -74.1891 63 -74.1891 64 -74.1891 65 -75.4851 66 -75.4851 67 -74.7698 68 -74.7698 69 -75.1854 70 -75.1854 71 -75.1854 72 -75.1854 73 -74.7614 74 -74.7614 75 -74.7614 76 -74.7614 77 -75.2276 78 -75.2275 79 -75.2276 80 -75.2275 81 -75.1340 82 -75.1340 83 -75.1340 84 -75.1340 85 -75.0118 86 -75.0118 87 -38.9411 88 -38.9411 89 -39.3447 90 -39.3447 91 -37.8551 92 -37.8551 93 -38.8554 94 -38.8554 95 -38.3603 96 -38.3604 97 -38.3603 98 -38.3604 99 -38.7869 100 -38.7869 101 -38.7869 102 -38.7869 103 -38.2081 104 -38.2081 105 -38.2081 106 -38.2081 107 -38.3616 108 -38.3615 109 -38.3616 110 -38.3615 111 -38.8631 112 -38.8631 113 -38.8631 114 -38.8631 115 -38.8565 116 -38.8564 117 -38.8565 118 -38.8564 119 -38.6244 120 -38.6244 121 -38.6244 122 -38.6244 123 -38.4765 124 -38.4764 125 -38.4765 126 -38.4764 127 -38.4553 128 -38.4553 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----------------------------------------------------------------------------------------------- 0.712E-10 0.238E-11 0.165E-09 -.224E-12 0.218E-12 0.625E-12 0.497E-13 0.124E-13 -.888E-14 -.679E-11 0.133E-10 0.728E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37566 -0.00000 3.82654 -0.000746 0.000000 0.044410 5.52159 -0.00000 5.48271 0.000746 0.000000 -0.044410 2.89575 -0.00000 8.77224 -0.049806 0.000000 0.024518 16.00149 -0.00000 0.53701 0.049806 0.000000 -0.024518 22.90144 4.95552 7.75977 0.033472 -0.005366 -0.010135 15.83765 4.95552 1.28464 -0.033472 -0.005366 0.010135 5.91672 3.09909 1.41706 -0.033472 0.005366 0.010135 12.98052 3.09909 7.89219 0.033472 0.005366 -0.010135 9.44862 -0.00000 4.65462 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.48816 4.02731 4.72084 -0.000000 0.000000 -0.000000 14.40908 4.02731 4.58841 -0.000000 0.000000 -0.000000 19.61568 4.01223 2.11470 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0.046067 0.015934 0.018284 12.67031 4.86210 2.60191 -0.046067 0.015934 -0.018284 13.16612 -0.00000 7.63703 -0.125110 0.000000 0.056299 5.73112 -0.00000 1.67222 0.125110 0.000000 -0.056299 12.15748 -0.00000 8.90032 0.066908 0.000000 -0.002257 6.73976 -0.00000 0.40893 -0.066908 0.000000 0.002257 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7647224557 eV energy without entropy= -688.7647224557 energy(sigma->0) = -688.76472246 d Force = 0.1322062E-01[-0.417E-02, 0.306E-01] d Energy = 0.1636458E-01-0.314E-02 d Force =-0.6777946E+01[-0.648E+01,-0.707E+01] d Ewald = 0.2994862E+01-0.977E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5439773E-02 (-0.7167803E+00) number of electron 560.0000014 magnetization augmentation part 35.1240118 magnetization free energy = -0.676475510135E+03 energy without entropy= -0.676475510135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1232354E-01 (-0.1554501E-01) number of electron 560.0000014 magnetization augmentation part 35.1379174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.676487833676E+03 energy without entropy= -0.676487833676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1170691E-02 (-0.3631367E-03) number of electron 560.0000014 magnetization augmentation part 35.1408964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 1.0515 1.6982 free energy = -0.676486662985E+03 energy without entropy= -0.676486662985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2077044E-03 (-0.2308113E-03) number of electron 560.0000014 magnetization augmentation part 35.1395149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.1038 1.0209 1.0209 free energy = -0.676486455281E+03 energy without entropy= -0.676486455281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5848575E-05 (-0.3729302E-04) number of electron 560.0000014 magnetization augmentation part 35.1388151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.3773 1.0949 1.0949 0.8277 free energy = -0.676486449432E+03 energy without entropy= -0.676486449432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1251719E-04 (-0.7613129E-05) number of electron 560.0000014 magnetization augmentation part 35.1386914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 2.4348 1.1589 1.1589 0.8743 0.8743 free energy = -0.676486461949E+03 energy without entropy= -0.676486461949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1999288E-06 (-0.4599678E-06) number of electron 560.0000014 magnetization augmentation part 35.1386914 magnetization free energy = -0.676486461749E+03 energy without entropy= -0.676486461749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5574 2 -35.5574 3 -35.2414 4 -35.2414 5 -35.0743 6 -35.0744 7 -35.0743 8 -35.0744 9 -39.0717 10 -39.3996 11 -39.0563 12 -39.0563 13 -39.0327 14 -39.0327 15 -39.0327 16 -39.0327 17 -95.0940 18 -95.0940 19 -95.0940 20 -95.0940 21 -94.8485 22 -94.8485 23 -94.8485 24 -94.8485 25 -93.8933 26 -93.8933 27 -93.5203 28 -93.5203 29 -93.2788 30 -93.2788 31 -93.2788 32 -93.2788 33 -74.4008 34 -74.4008 35 -74.4008 36 -74.4008 37 -74.5357 38 -74.5357 39 -74.5357 40 -74.5357 41 -74.6002 42 -74.6002 43 -74.6002 44 -74.6002 45 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-.779E-04 -.103E-06 -.529E-03 ----------------------------------------------------------------------------------------------- -.510E-10 0.499E-10 0.305E-10 -.409E-12 0.379E-13 -.156E-12 -.533E-14 0.711E-14 -.107E-13 0.128E-10 -.122E-10 -.744E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38500 -0.00000 3.82514 -0.007286 -0.000000 0.050181 5.51990 -0.00000 5.48282 0.007286 -0.000000 -0.050181 2.89666 -0.00000 8.76851 -0.057364 -0.000000 0.029151 16.00824 -0.00000 0.53945 0.057364 -0.000000 -0.029151 22.91123 4.95074 7.75912 0.037317 -0.007066 -0.013981 15.84400 4.95074 1.28313 -0.037317 -0.007066 0.013981 5.91883 3.09739 1.41598 -0.037317 0.007066 0.013981 12.98607 3.09739 7.89198 0.037317 0.007066 -0.013981 9.45245 -0.00000 4.65398 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.48987 4.02407 4.72040 0.000000 -0.000000 0.000000 14.41503 4.02407 4.58755 0.000000 -0.000000 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-0.007183 0.039993 6.22820 4.85556 6.70476 0.077849 0.007183 0.039993 12.67671 4.85556 2.60319 -0.077849 0.007183 -0.039993 13.17367 -0.00000 7.64082 -0.071740 -0.000000 0.023983 5.73123 -0.00000 1.66714 0.071740 -0.000000 -0.023983 12.16544 -0.00000 8.90075 0.054479 -0.000000 0.004853 6.73946 -0.00000 0.40721 -0.054479 -0.000000 -0.004853 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7820609285 eV energy without entropy= -688.7820609285 energy(sigma->0) = -688.78206093 d Force = 0.1552077E-01[ 0.125E-01, 0.186E-01] d Energy = 0.1733847E-01-0.182E-02 d Force =-0.2156506E+01[-0.206E+01,-0.225E+01] d Ewald = 0.2448710E+01-0.461E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017338 1 .order -0.017403 -0.020913 -0.013892 (g-gl).g = 0.928E-01 g.g = 0.979E-01 gl.gl = 0.834E-01 g(Force) = 0.939E-01 g(Stress)= 0.399E-02 ortho =-0.177E-02 gamma = 1.11223 trial = 0.21801 opt step = 0.74955 (harmonic = 0.64939) maximal distance =0.05288933 next E = -688.798067 (d E = -0.03334) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8027579E-01 (-0.4255168E+01) number of electron 560.0000016 magnetization augmentation part 35.1090822 magnetization free energy = -0.676406186159E+03 energy without entropy= -0.676406186159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7368674E-01 (-0.9365027E-01) number of electron 560.0000015 magnetization augmentation part 35.1454173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 0.9789 free energy = -0.676479872899E+03 energy without entropy= -0.676479872899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7047017E-02 (-0.2144813E-02) number of electron 560.0000015 magnetization augmentation part 35.1495785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 1.0527 1.6963 free energy = -0.676472825882E+03 energy without entropy= -0.676472825882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1290062E-02 (-0.1402990E-02) number of electron 560.0000015 magnetization augmentation part 35.1453395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.0850 1.0216 1.0216 free energy = -0.676471535820E+03 energy without entropy= -0.676471535820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6004459E-04 (-0.2278700E-03) number of electron 560.0000015 magnetization augmentation part 35.1437665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 2.3669 1.0894 1.0894 0.8390 free energy = -0.676471475775E+03 energy without entropy= -0.676471475775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6508384E-04 (-0.4466703E-04) number of electron 560.0000015 magnetization augmentation part 35.1435052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 2.4259 1.1598 1.1598 0.8986 0.8986 free energy = -0.676471540859E+03 energy without entropy= -0.676471540859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.4000773E-05 (-0.3253789E-05) number of electron 560.0000015 magnetization augmentation part 35.1435052 magnetization free energy = -0.676471536858E+03 energy without entropy= -0.676471536858E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5610 2 -35.5610 3 -35.2334 4 -35.2334 5 -35.0621 6 -35.0621 7 -35.0621 8 -35.0621 9 -39.0738 10 -39.3643 11 -39.0353 12 -39.0354 13 -39.0372 14 -39.0372 15 -39.0372 16 -39.0372 17 -95.0926 18 -95.0926 19 -95.0926 20 -95.0926 21 -94.8390 22 -94.8389 23 -94.8390 24 -94.8389 25 -93.8626 26 -93.8626 27 -93.5162 28 -93.5162 29 -93.2811 30 -93.2811 31 -93.2811 32 -93.2811 33 -74.4209 34 -74.4209 35 -74.4209 36 -74.4209 37 -74.5516 38 -74.5516 39 -74.5516 40 -74.5516 41 -74.5827 42 -74.5827 43 -74.5827 44 -74.5827 45 -74.7855 46 -74.7855 47 -74.7855 48 -74.7855 49 -74.5985 50 -74.5985 51 -74.5985 52 -74.5985 53 -74.4725 54 -74.4725 55 -74.4725 56 -74.4725 57 -74.6630 58 -74.6630 59 -74.6630 60 -74.6630 61 -74.1167 62 -74.1167 63 -74.1167 64 -74.1167 65 -75.4432 66 -75.4432 67 -74.7008 68 -74.7008 69 -75.1401 70 -75.1401 71 -75.1401 72 -75.1401 73 -74.7564 74 -74.7564 75 -74.7564 76 -74.7564 77 -75.2430 78 -75.2430 79 -75.2430 80 -75.2430 81 -75.1515 82 -75.1515 83 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7959235897 eV energy without entropy= -688.7959235897 energy(sigma->0) = -688.79592359 d Force = 0.1297410E-01[-0.447E-02, 0.304E-01] d Energy = 0.1386266E-01-0.889E-03 d Force =-0.4480015E+01[-0.392E+01,-0.504E+01] d Ewald = 0.6772852E+01-0.113E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1697229E-01 (-0.1626876E+01) number of electron 560.0000019 magnetization augmentation part 35.1239556 magnetization free energy = -0.676454568565E+03 energy without entropy= -0.676454568565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2834596E-01 (-0.3452168E-01) number of electron 560.0000019 magnetization augmentation part 35.1327157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 0.9704 free energy = -0.676482914528E+03 energy without entropy= -0.676482914528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2594078E-02 (-0.7226815E-03) number of electron 560.0000019 magnetization augmentation part 35.1303033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 0.9946 2.0411 free energy = -0.676480320450E+03 energy without entropy= -0.676480320450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4971098E-03 (-0.6105992E-03) number of electron 560.0000019 magnetization augmentation part 35.1275445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.2869 0.9498 0.9498 free energy = -0.676479823340E+03 energy without entropy= -0.676479823340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2962160E-04 (-0.9996939E-04) number of electron 560.0000019 magnetization augmentation part 35.1283161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 2.4032 1.0829 1.0829 0.8329 free energy = -0.676479793719E+03 energy without entropy= -0.676479793719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1329972E-05 (-0.2938457E-04) number of electron 560.0000019 magnetization augmentation part 35.1286684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.4745 1.1576 1.1576 0.9712 0.9712 free energy = -0.676479795049E+03 energy without entropy= -0.676479795049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.7604467E-05 (-0.2827984E-05) number of electron 560.0000019 magnetization augmentation part 35.1286684 magnetization free energy = -0.676479787444E+03 energy without entropy= -0.676479787444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5669 2 -35.5669 3 -35.2364 4 -35.2364 5 -35.0689 6 -35.0689 7 -35.0689 8 -35.0689 9 -39.0690 10 -39.3012 11 -39.0302 12 -39.0302 13 -39.0361 14 -39.0361 15 -39.0361 16 -39.0361 17 -95.0982 18 -95.0982 19 -95.0982 20 -95.0982 21 -94.8395 22 -94.8395 23 -94.8395 24 -94.8395 25 -93.8656 26 -93.8656 27 -93.5101 28 -93.5101 29 -93.2854 30 -93.2854 31 -93.2854 32 -93.2854 33 -74.4096 34 -74.4096 35 -74.4096 36 -74.4096 37 -74.5603 38 -74.5603 39 -74.5603 40 -74.5603 41 -74.5833 42 -74.5833 43 -74.5833 44 -74.5833 45 -74.7766 46 -74.7766 47 -74.7766 48 -74.7766 49 -74.5707 50 -74.5707 51 -74.5707 52 -74.5707 53 -74.4627 54 -74.4627 55 -74.4627 56 -74.4627 57 -74.6840 58 -74.6840 59 -74.6840 60 -74.6840 61 -74.1528 62 -74.1528 63 -74.1528 64 -74.1528 65 -75.4023 66 -75.4023 67 -74.6876 68 -74.6876 69 -75.1231 70 -75.1231 71 -75.1231 72 -75.1231 73 -74.7626 74 -74.7626 75 -74.7626 76 -74.7626 77 -75.2364 78 -75.2364 79 -75.2364 80 -75.2364 81 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0.028063 6.06811 2.66290 4.40863 0.090406 0.015192 0.028063 12.86704 2.66290 4.89773 -0.090406 0.015192 -0.028063 3.36966 2.66538 0.12271 0.063006 0.036201 -0.030501 15.56549 2.66538 9.18366 -0.063006 0.036201 0.030501 25.50734 5.35855 9.04918 -0.063006 -0.036201 0.030501 13.31152 5.35855 -0.01177 0.063006 -0.036201 -0.030501 0.82291 -0.00000 1.96070 0.057283 0.000000 0.037775 18.11224 -0.00000 7.34566 -0.057283 0.000000 -0.037775 10.03842 -0.00000 6.60479 -0.112878 0.000000 -0.078222 8.89674 -0.00000 2.70158 0.112878 0.000000 0.078222 3.60829 2.74220 6.10506 0.039420 -0.068006 0.031365 15.32686 2.74220 3.20131 -0.039420 -0.068006 -0.031365 25.26871 5.28173 3.06683 -0.039420 0.068006 -0.031365 13.55014 5.28173 5.97058 0.039420 0.068006 0.031365 20.41644 5.82671 1.47596 0.019373 -0.014165 -0.060422 18.40242 5.82671 7.56146 -0.019373 -0.014165 0.060422 8.46056 2.19722 7.69593 -0.019373 0.014165 0.060422 10.47459 2.19722 1.61043 0.019373 0.014165 -0.060422 19.67869 2.12988 6.13318 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-0.042624 19.72947 1.55708 6.92876 0.137192 0.080250 0.086185 19.08939 1.55708 2.10865 -0.137192 0.080250 -0.086185 9.14754 6.46685 2.24313 -0.137192 -0.080250 -0.086185 9.78762 6.46685 7.06323 0.137192 -0.080250 0.086185 3.70624 2.00866 3.10098 0.011014 -0.050401 -0.030007 15.22891 2.00866 6.20539 -0.011014 -0.050401 0.030007 25.17077 6.01527 6.07091 -0.011014 0.050401 0.030007 13.64809 6.01527 2.96650 0.011014 0.050401 -0.030007 22.64129 3.19338 2.47328 -0.061350 0.000272 -0.042592 16.17756 3.19338 6.56413 0.061350 0.000272 0.042592 6.23571 4.83055 6.69860 0.061350 -0.000272 0.042592 12.69944 4.83055 2.60776 -0.061350 -0.000272 -0.042592 13.20428 -0.00000 7.65739 0.010788 0.000000 -0.060072 5.73087 -0.00000 1.64897 -0.010788 0.000000 0.060072 12.19705 -0.00000 8.90597 0.005598 0.000000 0.067087 6.73810 -0.00000 0.40040 -0.005598 0.000000 -0.067087 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8140440037 eV energy without entropy= -688.8140440037 energy(sigma->0) = -688.81404400 d Force = 0.1765733E-01[ 0.720E-02, 0.281E-01] d Energy = 0.1812041E-01-0.463E-03 d Force = 0.6333548E+01[ 0.653E+01, 0.614E+01] d Ewald = 0.9446058E+01-0.311E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018120 1 .order -0.018136 -0.028108 -0.008164 (g-gl).g = 0.944E-01 g.g = 0.982E-01 gl.gl = 0.979E-01 g(Force) = 0.948E-01 g(Stress)= 0.340E-02 ortho =-0.119E-01 gamma = 0.96470 trial = 0.32432 opt step = 0.45708 (harmonic = 0.45708) maximal distance =0.03398707 next E = -688.815730 (d E = -0.01981) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6558971E-02 (-0.2726536E+00) number of electron 560.0000021 magnetization augmentation part 35.1199887 magnetization free energy = -0.676473236078E+03 energy without entropy= -0.676473236078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4711827E-02 (-0.5741953E-02) number of electron 560.0000021 magnetization augmentation part 35.1232061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 0.9896 free energy = -0.676477947905E+03 energy without entropy= -0.676477947905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4392028E-03 (-0.1208507E-03) number of electron 560.0000021 magnetization augmentation part 35.1227417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 0.9936 2.0253 free energy = -0.676477508702E+03 energy without entropy= -0.676477508702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8156697E-04 (-0.9855905E-04) number of electron 560.0000021 magnetization augmentation part 35.1218403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.2705 0.9517 0.9517 free energy = -0.676477427135E+03 energy without entropy= -0.676477427135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3210749E-05 (-0.1590826E-04) number of electron 560.0000021 magnetization augmentation part 35.1220850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.3815 1.0897 1.0897 0.8292 free energy = -0.676477423925E+03 energy without entropy= -0.676477423925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.3418390E-06 (-0.4620335E-05) number of electron 560.0000021 magnetization augmentation part 35.1220850 magnetization free energy = -0.676477424266E+03 energy without entropy= -0.676477424266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5699 2 -35.5699 3 -35.2381 4 -35.2381 5 -35.0728 6 -35.0728 7 -35.0728 8 -35.0728 9 -39.0670 10 -39.2736 11 -39.0286 12 -39.0286 13 -39.0349 14 -39.0349 15 -39.0349 16 -39.0349 17 -95.1005 18 -95.1005 19 -95.1005 20 -95.1005 21 -94.8395 22 -94.8395 23 -94.8395 24 -94.8395 25 -93.8672 26 -93.8672 27 -93.5074 28 -93.5074 29 -93.2878 30 -93.2878 31 -93.2878 32 -93.2878 33 -74.4061 34 -74.4061 35 -74.4061 36 -74.4061 37 -74.5637 38 -74.5637 39 -74.5637 40 -74.5637 41 -74.5835 42 -74.5835 43 -74.5835 44 -74.5835 45 -74.7722 46 -74.7722 47 -74.7722 48 -74.7722 49 -74.5591 50 -74.5591 51 -74.5591 52 -74.5591 53 -74.4577 54 -74.4577 55 -74.4577 56 -74.4577 57 -74.6937 58 -74.6937 59 -74.6937 60 -74.6937 61 -74.1668 62 -74.1668 63 -74.1668 64 -74.1668 65 -75.3850 66 -75.3850 67 -74.6822 68 -74.6822 69 -75.1164 70 -75.1164 71 -75.1164 72 -75.1164 73 -74.7642 74 -74.7643 75 -74.7642 76 -74.7643 77 -75.2317 78 -75.2317 79 -75.2317 80 -75.2317 81 -75.1559 82 -75.1559 83 -75.1559 84 -75.1559 85 -75.0134 86 -75.0134 87 -38.8714 88 -38.8714 89 -39.2385 90 -39.2385 91 -37.7808 92 -37.7808 93 -38.7829 94 -38.7829 95 -38.2284 96 -38.2284 97 -38.2284 98 -38.2284 99 -38.6365 100 -38.6365 101 -38.6365 102 -38.6365 103 -38.2361 104 -38.2361 105 -38.2361 106 -38.2361 107 -38.3606 108 -38.3606 109 -38.3606 110 -38.3606 111 -38.9083 112 -38.9083 113 -38.9083 114 -38.9083 115 -38.8386 116 -38.8386 117 -38.8386 118 -38.8386 119 -38.6467 120 -38.6467 121 -38.6467 122 -38.6467 123 -38.5222 124 -38.5222 125 -38.5222 126 -38.5222 127 -38.4859 128 -38.4859 129 -38.7232 130 -38.7232 E-fermi : -0.2452 XC(G=0): -8.5401 alpha+bet : -7.7226 Fermi energy: -0.2451949555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2863 2.00000 2 -28.2863 2.00000 3 -27.9683 2.00000 4 -27.9682 2.00000 5 -27.8011 2.00000 6 -27.8010 2.00000 7 -27.7945 2.00000 8 -27.7944 2.00000 9 -23.5211 2.00000 10 -23.5124 2.00000 11 -23.4593 2.00000 12 -23.4566 2.00000 13 -23.2377 2.00000 14 -23.2301 2.00000 15 -23.1671 2.00000 16 -23.1615 2.00000 17 -20.1888 2.00000 18 -20.1645 2.00000 19 -19.9680 2.00000 20 -19.9460 2.00000 21 -19.9283 2.00000 22 -19.9162 2.00000 23 -19.8863 2.00000 24 -19.8717 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0.147E+02 0.707E+01 0.169E-20 -.221E+01 0.267E-04 0.448E-07 -.337E-03 0.162E+02 -.176E-06 -.806E+02 -.169E+02 0.383E-12 0.889E+02 0.636E+00 0.000E+00 -.820E+01 0.265E-03 -.576E-07 0.170E-03 -.162E+02 0.176E-06 0.806E+02 0.169E+02 -.830E-13 -.889E+02 -.636E+00 0.000E+00 0.820E+01 -.265E-03 0.576E-07 -.170E-03 ----------------------------------------------------------------------------------------------- -.728E-10 -.962E-11 0.239E-09 -.224E-12 0.762E-12 0.114E-12 -.249E-13 0.213E-13 0.355E-14 0.271E-10 0.118E-10 -.509E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42676 -0.00000 3.82234 -0.036247 0.000000 0.068535 5.51313 -0.00000 5.48466 0.036247 0.000000 -0.068535 2.89927 -0.00000 8.75710 -0.089818 0.000000 0.038655 16.04062 -0.00000 0.54990 0.089818 0.000000 -0.038655 22.95689 4.92996 7.75983 0.043219 -0.009070 -0.034893 15.87191 4.92996 1.27776 -0.043219 -0.009070 0.034893 5.92745 3.09053 1.41247 -0.043219 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6.57961 4.07246 0.057424 0.067893 -0.010453 17.96268 6.57961 4.96512 -0.057424 0.067893 0.010453 8.01823 1.44088 5.09983 -0.057424 -0.067893 0.010453 10.92166 1.44088 4.20717 0.057424 -0.067893 -0.010453 20.32404 1.42684 8.82838 0.020102 0.018543 0.006696 18.50476 1.42684 0.20920 -0.020102 0.018543 -0.006696 8.56030 6.59365 0.34391 -0.020102 -0.018543 -0.006696 10.37959 6.59365 8.96309 0.020102 -0.018543 0.006696 21.24065 2.93160 1.19489 0.088521 0.047523 -0.010940 17.58816 2.93160 7.84269 -0.088521 0.047523 0.010940 7.64370 5.08889 7.97740 -0.088521 -0.047523 0.010940 11.29619 5.08889 1.32960 0.088521 -0.047523 -0.010940 22.81513 5.35896 4.76470 -0.094868 -0.024269 -0.034685 16.01367 5.35896 4.27288 0.094868 -0.024269 0.034685 6.06922 2.66152 4.40759 0.094868 0.024269 0.034685 12.87068 2.66152 4.89941 -0.094868 0.024269 -0.034685 3.36883 2.66398 0.12287 0.105696 0.041374 -0.033415 15.57106 2.66398 9.18414 -0.105696 0.041374 0.033415 25.51552 5.35651 9.04943 -0.105696 -0.041374 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-0.024512 15.23340 2.00785 6.20740 -0.012647 -0.025505 0.024512 25.17786 6.01264 6.07269 -0.012647 0.025505 0.024512 13.65094 6.01264 2.96490 0.012647 0.025505 -0.024512 22.64681 3.19365 2.47364 -0.023504 -0.005890 -0.023222 16.18199 3.19365 6.56394 0.023504 -0.005890 0.023222 6.23754 4.82684 6.69865 0.023504 0.005890 0.023222 12.70236 4.82684 2.60835 -0.023504 0.005890 -0.023222 13.20928 -0.00000 7.66040 -0.009719 0.000000 -0.062388 5.73061 -0.00000 1.64660 0.009719 0.000000 0.062388 12.20205 -0.00000 8.90768 -0.002059 0.000000 0.085049 6.73784 -0.00000 0.39933 0.002059 0.000000 -0.085049 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8156996771 eV energy without entropy= -688.8156996771 energy(sigma->0) = -688.81569968 d Force = 0.1199595E-02[-0.547E-03, 0.295E-02] d Energy = 0.1655673E-02-0.456E-03 d Force = 0.2709215E+01[ 0.274E+01, 0.268E+01] d Ewald = 0.3992516E+01-0.128E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8882940E-02 (-0.3239384E+00) number of electron 560.0000022 magnetization augmentation part 35.1182213 magnetization free energy = -0.676486306865E+03 energy without entropy= -0.676486306865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5579310E-02 (-0.6902964E-02) number of electron 560.0000022 magnetization augmentation part 35.1200285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.676491886175E+03 energy without entropy= -0.676491886175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5736926E-03 (-0.1684124E-03) number of electron 560.0000022 magnetization augmentation part 35.1196121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 1.0410 1.8759 free energy = -0.676491312482E+03 energy without entropy= -0.676491312482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1271263E-03 (-0.9239821E-04) number of electron 560.0000022 magnetization augmentation part 35.1192720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 2.2447 1.0230 1.0230 free energy = -0.676491185356E+03 energy without entropy= -0.676491185356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1046406E-05 (-0.1527810E-04) number of electron 560.0000022 magnetization augmentation part 35.1196938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.4086 1.1024 1.1024 0.8116 free energy = -0.676491184310E+03 energy without entropy= -0.676491184310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.5892871E-06 (-0.2702247E-05) number of electron 560.0000022 magnetization augmentation part 35.1196938 magnetization free energy = -0.676491184899E+03 energy without entropy= -0.676491184899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5707 2 -35.5707 3 -35.2330 4 -35.2330 5 -35.0701 6 -35.0701 7 -35.0701 8 -35.0701 9 -39.0711 10 -39.2612 11 -39.0354 12 -39.0354 13 -39.0409 14 -39.0409 15 -39.0409 16 -39.0409 17 -95.1101 18 -95.1101 19 -95.1101 20 -95.1101 21 -94.8391 22 -94.8391 23 -94.8391 24 -94.8391 25 -93.8698 26 -93.8698 27 -93.4981 28 -93.4981 29 -93.2770 30 -93.2770 31 -93.2770 32 -93.2770 33 -74.4055 34 -74.4055 35 -74.4055 36 -74.4055 37 -74.5709 38 -74.5709 39 -74.5709 40 -74.5709 41 -74.5980 42 -74.5980 43 -74.5980 44 -74.5980 45 -74.7817 46 -74.7818 47 -74.7817 48 -74.7818 49 -74.5681 50 -74.5681 51 -74.5681 52 -74.5681 53 -74.4619 54 -74.4619 55 -74.4619 56 -74.4619 57 -74.6996 58 -74.6996 59 -74.6996 60 -74.6996 61 -74.1496 62 -74.1496 63 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0.148E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43163 -0.00000 3.82345 -0.035205 -0.000000 0.064358 5.51225 -0.00000 5.48472 0.035205 -0.000000 -0.064358 2.89710 -0.00000 8.75856 -0.083644 -0.000000 0.037658 16.04677 -0.00000 0.54961 0.083644 -0.000000 -0.037658 22.96339 4.92617 7.75980 0.044546 -0.009819 -0.030595 15.87460 4.92617 1.27682 -0.044546 -0.009819 0.030595 5.92755 3.08939 1.41259 -0.044546 0.009819 0.030595 13.01633 3.08939 7.89558 0.044546 0.009819 -0.030595 9.47194 -0.00000 4.65408 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.49841 4.00778 4.72197 0.000000 -0.000000 -0.000000 14.44547 4.00778 4.58620 0.000000 -0.000000 -0.000000 19.67424 3.99841 2.12294 0.026247 0.042122 0.047173 19.16375 3.99841 6.91368 -0.026247 0.042122 -0.047173 9.21669 4.01715 7.04946 -0.026247 -0.042122 -0.047173 9.72718 4.01715 2.25871 0.026247 -0.042122 0.047173 21.33085 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2.47997 -0.042117 -0.006463 -0.063000 20.45776 1.89559 5.57759 -0.019567 0.040209 -0.040084 18.38023 1.89559 3.45903 0.019567 0.040209 0.040084 8.43317 6.11997 3.59480 0.019567 -0.040209 0.040084 10.51070 6.11997 5.71337 -0.019567 -0.040209 -0.040084 19.76237 1.56207 6.93510 0.139445 0.096110 0.063329 19.07562 1.56207 2.10152 -0.139445 0.096110 -0.063329 9.12856 6.45349 2.23729 -0.139445 -0.096110 -0.063329 9.81531 6.45349 7.07088 0.139445 -0.096110 0.063329 3.70662 2.00624 3.09798 0.005875 0.042047 -0.018915 15.23726 2.00624 6.21019 -0.005875 0.042047 0.018915 25.18432 6.00932 6.07442 -0.005875 -0.042047 0.018915 13.65368 6.00932 2.96221 0.005875 -0.042047 -0.018915 22.65167 3.19345 2.47241 -0.019532 -0.004014 -0.025067 16.18632 3.19345 6.56422 0.019532 -0.004014 0.025067 6.23926 4.82210 6.69999 0.019532 0.004014 0.025067 12.70461 4.82210 2.60818 -0.019532 0.004014 -0.025067 13.21373 -0.00000 7.66331 -0.053423 -0.000000 -0.049065 5.73015 -0.00000 1.64486 0.053423 -0.000000 0.049065 12.20657 -0.00000 8.91194 0.000637 -0.000000 0.056173 6.73731 -0.00000 0.39623 -0.000637 -0.000000 -0.056173 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8335468112 eV energy without entropy= -688.8335468112 energy(sigma->0) = -688.83354681 d Force = 0.1663855E-01[ 0.137E-01, 0.195E-01] d Energy = 0.1784713E-01-0.121E-02 d Force = 0.9688095E+00[ 0.102E+01, 0.921E+00] d Ewald = 0.2109792E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017847 1 .order -0.017818 -0.020716 -0.014919 (g-gl).g = 0.422E-01 g.g = 0.590E-01 gl.gl = 0.982E-01 g(Force) = 0.575E-01 g(Stress)= 0.157E-02 ortho = 0.219E-04 gamma = 0.43009 trial = 0.35087 opt step = 1.25391 (harmonic = 1.25391) maximal distance =0.04856483 next E = -688.852716 (d E = -0.03702) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2416155E-01 (-0.2143972E+01) number of electron 560.0000028 magnetization augmentation part 35.1090419 magnetization free energy = -0.676467022762E+03 energy without entropy= -0.676467022762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3717675E-01 (-0.4607014E-01) number of electron 560.0000028 magnetization augmentation part 35.1147495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.676504199517E+03 energy without entropy= -0.676504199517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3835477E-02 (-0.1132493E-02) number of electron 560.0000028 magnetization augmentation part 35.1122007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 1.0397 1.8664 free energy = -0.676500364039E+03 energy without entropy= -0.676500364039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9061423E-03 (-0.6387675E-03) number of electron 560.0000028 magnetization augmentation part 35.1108140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 2.2420 1.0202 1.0202 free energy = -0.676499457897E+03 energy without entropy= -0.676499457897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1842209E-04 (-0.1080069E-03) number of electron 560.0000028 magnetization augmentation part 35.1119499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 2.4148 1.0956 1.0956 0.8075 free energy = -0.676499439475E+03 energy without entropy= -0.676499439475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4822505E-05 (-0.1920286E-04) number of electron 560.0000028 magnetization augmentation part 35.1119683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.4747 1.1369 1.1369 0.9622 0.9622 free energy = -0.676499444298E+03 energy without entropy= -0.676499444298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.1241492E-04 (-0.2437415E-05) number of electron 560.0000028 magnetization augmentation part 35.1121320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.6218 2.1287 1.1067 0.9432 0.9972 0.9972 free energy = -0.676499431883E+03 energy without entropy= -0.676499431883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.6657174E-05 (-0.1503319E-05) number of electron 560.0000028 magnetization augmentation part 35.1121320 magnetization free energy = -0.676499425225E+03 energy without entropy= -0.676499425225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5717 2 -35.5717 3 -35.2169 4 -35.2169 5 -35.0600 6 -35.0600 7 -35.0600 8 -35.0600 9 -39.0870 10 -39.2310 11 -39.0524 12 -39.0524 13 -39.0588 14 -39.0588 15 -39.0588 16 -39.0588 17 -95.1368 18 -95.1368 19 -95.1368 20 -95.1368 21 -94.8384 22 -94.8384 23 -94.8384 24 -94.8384 25 -93.8747 26 -93.8747 27 -93.4740 28 -93.4740 29 -93.2481 30 -93.2481 31 -93.2481 32 -93.2481 33 -74.4055 34 -74.4055 35 -74.4055 36 -74.4055 37 -74.5919 38 -74.5919 39 -74.5919 40 -74.5919 41 -74.6350 42 -74.6350 43 -74.6350 44 -74.6350 45 -74.8082 46 -74.8082 47 -74.8082 48 -74.8082 49 -74.5920 50 -74.5920 51 -74.5920 52 -74.5920 53 -74.4725 54 -74.4725 55 -74.4725 56 -74.4725 57 -74.7195 58 -74.7195 59 -74.7195 60 -74.7195 61 -74.1046 62 -74.1046 63 -74.1046 64 -74.1046 65 -75.3329 66 -75.3329 67 -74.7303 68 -74.7303 69 -75.1206 70 -75.1206 71 -75.1206 72 -75.1206 73 -74.7968 74 -74.7968 75 -74.7968 76 -74.7968 77 -75.2198 78 -75.2198 79 -75.2198 80 -75.2198 81 -75.1490 82 -75.1490 83 -75.1490 84 -75.1490 85 -74.9802 86 -74.9802 87 -38.8462 88 -38.8462 89 -39.2491 90 -39.2491 91 -37.8548 92 -37.8548 93 -38.8516 94 -38.8516 95 -38.3095 96 -38.3095 97 -38.3095 98 -38.3095 99 -38.6720 100 -38.6720 101 -38.6720 102 -38.6720 103 -38.3168 104 -38.3168 105 -38.3168 106 -38.3168 107 -38.3806 108 -38.3806 109 -38.3806 110 -38.3806 111 -38.9153 112 -38.9153 113 -38.9153 114 -38.9153 115 -38.7347 116 -38.7347 117 -38.7347 118 -38.7347 119 -38.5688 120 -38.5688 121 -38.5688 122 -38.5688 123 -38.5270 124 -38.5270 125 -38.5270 126 -38.5270 127 -38.4249 128 -38.4249 129 -38.6583 130 -38.6583 E-fermi : -0.2503 XC(G=0): -8.5410 alpha+bet : -7.7231 Fermi energy: -0.2502861273 k-point 1 : 0.0000 0.0000 0.0000 band 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-.444E-15 0.000E+00 -.729E-11 -.625E-11 0.296E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44415 -0.00000 3.82631 -0.031874 0.000000 0.053512 5.50996 -0.00000 5.48486 0.031874 0.000000 -0.053512 2.89152 -0.00000 8.76232 -0.067808 0.000000 0.035111 16.06260 -0.00000 0.54885 0.067808 0.000000 -0.035111 22.98010 4.91641 7.75973 0.048510 -0.011765 -0.019391 15.88154 4.91641 1.27440 -0.048510 -0.011765 0.019391 5.92778 3.08646 1.41292 -0.048510 0.011765 0.019391 13.02634 3.08646 7.89825 0.048510 0.011765 -0.019391 9.47706 -0.00000 4.65558 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.50018 4.00143 4.72484 0.000000 0.000000 0.000000 14.45394 4.00143 4.58633 0.000000 0.000000 0.000000 19.69092 3.99653 2.12747 -0.000430 0.002125 -0.025267 19.17072 3.99653 6.90667 0.000430 0.002125 0.025267 9.21696 4.00634 7.04518 0.000430 -0.002125 0.025267 9.73716 4.00634 2.26598 -0.000430 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0.014892 12.21819 -0.00000 8.92293 0.007537 0.000000 -0.017823 6.73593 -0.00000 0.38824 -0.007537 0.000000 0.017823 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8521425478 eV energy without entropy= -688.8521425478 energy(sigma->0) = -688.85214255 d Force = 0.1532975E-01[-0.470E-02, 0.354E-01] d Energy = 0.1859574E-01-0.327E-02 d Force = 0.2915239E+01[ 0.323E+01, 0.261E+01] d Ewald = 0.5903128E+01-0.299E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6348982E-02 (-0.1060970E+00) number of electron 560.0000028 magnetization augmentation part 35.1098605 magnetization free energy = -0.676505780865E+03 energy without entropy= -0.676505780865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1683056E-02 (-0.2145482E-02) number of electron 560.0000028 magnetization augmentation part 35.1117389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 1.0359 free energy = -0.676507463921E+03 energy without entropy= -0.676507463921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2191132E-03 (-0.4836087E-04) number of electron 560.0000028 magnetization augmentation part 35.1127011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 1.0167 2.0260 free energy = -0.676507244808E+03 energy without entropy= -0.676507244808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4681219E-04 (-0.3402945E-04) number of electron 560.0000028 magnetization augmentation part 35.1125307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 2.2493 1.0232 1.0232 free energy = -0.676507197996E+03 energy without entropy= -0.676507197996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1629887E-06 (-0.5582685E-05) number of electron 560.0000028 magnetization augmentation part 35.1125307 magnetization free energy = -0.676507198159E+03 energy without entropy= -0.676507198159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5718 2 -35.5718 3 -35.2153 4 -35.2153 5 -35.0602 6 -35.0602 7 -35.0602 8 -35.0602 9 -39.0884 10 -39.2151 11 -39.0537 12 -39.0537 13 -39.0603 14 -39.0603 15 -39.0603 16 -39.0603 17 -95.1413 18 -95.1413 19 -95.1413 20 -95.1413 21 -94.8342 22 -94.8342 23 -94.8342 24 -94.8342 25 -93.8711 26 -93.8711 27 -93.4705 28 -93.4705 29 -93.2474 30 -93.2474 31 -93.2474 32 -93.2474 33 -74.3984 34 -74.3984 35 -74.3984 36 -74.3984 37 -74.6008 38 -74.6008 39 -74.6008 40 -74.6008 41 -74.6404 42 -74.6404 43 -74.6404 44 -74.6404 45 -74.8130 46 -74.8131 47 -74.8130 48 -74.8131 49 -74.5862 50 -74.5862 51 -74.5862 52 -74.5862 53 -74.4669 54 -74.4669 55 -74.4669 56 -74.4669 57 -74.7190 58 -74.7190 59 -74.7190 60 -74.7190 61 -74.1083 62 -74.1083 63 -74.1083 64 -74.1083 65 -75.3172 66 -75.3172 67 -74.7387 68 -74.7387 69 -75.1183 70 -75.1183 71 -75.1183 72 -75.1183 73 -74.8012 74 -74.8012 75 -74.8012 76 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6.73558 -0.00000 0.38648 -0.011034 -0.000000 0.023757 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8624610032 eV energy without entropy= -688.8624610032 energy(sigma->0) = -688.86246100 d Force = 0.9643133E-02[ 0.902E-02, 0.103E-01] d Energy = 0.1031846E-01-0.675E-03 d Force =-0.2074074E+01[-0.205E+01,-0.209E+01] d Ewald =-0.1022779E+01-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010318 1 .order -0.010344 -0.011034 -0.009655 (g-gl).g = 0.149E+00 g.g = 0.143E+00 gl.gl = 0.590E-01 g(Force) = 0.142E+00 g(Stress)= 0.122E-02 ortho =-0.186E-02 gamma = 2.52372 trial = 0.07958 opt step = 0.31831 (harmonic = 0.63650) maximal distance =0.03302590 next E = -688.896270 (d E = -0.04413) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1728754E-02 (-0.9544966E+00) number of electron 560.0000029 magnetization augmentation part 35.1051351 magnetization free energy = -0.676508926749E+03 energy without entropy= -0.676508926749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1530491E-01 (-0.1945018E-01) number of electron 560.0000029 magnetization augmentation part 35.1110670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 1.0412 free energy = -0.676524231656E+03 energy without entropy= -0.676524231656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1939150E-02 (-0.4315088E-03) number of electron 560.0000029 magnetization augmentation part 35.1131934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0128 2.0358 free energy = -0.676522292507E+03 energy without entropy= -0.676522292507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3891165E-03 (-0.3058995E-03) number of electron 560.0000029 magnetization augmentation part 35.1123726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 2.2446 1.0289 1.0289 free energy = -0.676521903390E+03 energy without entropy= -0.676521903390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1141503E-05 (-0.4893700E-04) number of electron 560.0000029 magnetization augmentation part 35.1121799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.3401 0.8181 1.1282 1.1282 free energy = -0.676521902249E+03 energy without entropy= -0.676521902249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6697737E-06 (-0.9027216E-05) number of electron 560.0000029 magnetization augmentation part 35.1121799 magnetization free energy = -0.676521902918E+03 energy without entropy= -0.676521902918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5723 2 -35.5723 3 -35.2130 4 -35.2130 5 -35.0622 6 -35.0622 7 -35.0622 8 -35.0622 9 -39.0890 10 -39.1660 11 -39.0577 12 -39.0577 13 -39.0634 14 -39.0634 15 -39.0634 16 -39.0634 17 -95.1525 18 -95.1525 19 -95.1525 20 -95.1525 21 -94.8220 22 -94.8220 23 -94.8220 24 -94.8220 25 -93.8612 26 -93.8612 27 -93.4617 28 -93.4617 29 -93.2456 30 -93.2456 31 -93.2456 32 -93.2456 33 -74.3769 34 -74.3769 35 -74.3769 36 -74.3769 37 -74.6245 38 -74.6245 39 -74.6245 40 -74.6245 41 -74.6546 42 -74.6546 43 -74.6546 44 -74.6546 45 -74.8252 46 -74.8252 47 -74.8252 48 -74.8252 49 -74.5697 50 -74.5697 51 -74.5697 52 -74.5697 53 -74.4511 54 -74.4511 55 -74.4511 56 -74.4511 57 -74.7162 58 -74.7162 59 -74.7162 60 -74.7162 61 -74.1199 62 -74.1199 63 -74.1199 64 -74.1199 65 -75.2738 66 -75.2738 67 -74.7616 68 -74.7616 69 -75.1128 70 -75.1128 71 -75.1128 72 -75.1128 73 -74.8127 74 -74.8127 75 -74.8127 76 -74.8127 77 -75.2093 78 -75.2093 79 -75.2093 80 -75.2093 81 -75.1492 82 -75.1492 83 -75.1492 84 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2921431 Edisp (eV): -12.36273 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.22310 1132.22310 1132.22310 Ewald -5277.31259 -8156.50571 -7179.57877 -0.00000 0.00000 383.38401 Hartree 5944.36852 4041.40914 4377.01595 -0.00002 0.00008 295.50115 E(xc) -2508.36488 -2513.14888 -2509.25411 0.00012 0.00001 0.98447 Local -8924.85368 -4355.60635 -5454.91009 0.00115 -0.00013 -673.74553 n-local -685.43464 -694.54139 -684.72429 0.00292 -0.00132 -2.54774 augment 157.43613 170.65567 156.15312 -0.00102 0.00005 0.54306 Kinetic 10176.40846 10389.79716 10176.13426 0.06717 0.00032 -4.04867 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91229 -15.03014 -13.96196 -0.00000 0.00000 0.36001 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8846311720 eV energy without entropy= -688.8846311720 energy(sigma->0) = -688.88463117 d Force = 0.2106019E-01[ 0.150E-01, 0.271E-01] d Energy = 0.2217017E-01-0.111E-02 d Force =-0.5984417E+01[-0.580E+01,-0.617E+01] d Ewald =-0.2809303E+01-0.318E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6393516E-01 (-0.3815026E+01) number of electron 560.0000025 magnetization augmentation part 35.0944966 magnetization free energy = -0.676457967091E+03 energy without entropy= -0.676457967091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6167261E-01 (-0.7876032E-01) number of electron 560.0000025 magnetization augmentation part 35.1079119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 1.0392 free energy = -0.676519639700E+03 energy without entropy= -0.676519639700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7953743E-02 (-0.1738427E-02) number of electron 560.0000025 magnetization augmentation part 35.1101973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 1.0099 2.0230 free energy = -0.676511685957E+03 energy without entropy= -0.676511685957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1565225E-02 (-0.1251215E-02) number of electron 560.0000025 magnetization augmentation part 35.1075682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.2317 1.0306 1.0306 free energy = -0.676510120732E+03 energy without entropy= -0.676510120732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1384075E-04 (-0.1978085E-03) number of electron 560.0000025 magnetization augmentation part 35.1073831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.3283 0.8288 1.1259 1.1259 free energy = -0.676510106891E+03 energy without entropy= -0.676510106891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2067631E-05 (-0.3636022E-04) number of electron 560.0000025 magnetization augmentation part 35.1068697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 2.3547 0.9655 0.9655 1.1623 1.1623 free energy = -0.676510108959E+03 energy without entropy= -0.676510108959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1691383E-04 (-0.4010966E-05) number of electron 560.0000025 magnetization augmentation part 35.1067525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 2.6086 2.0302 1.2149 0.9342 0.9954 0.9954 free energy = -0.676510092045E+03 energy without entropy= -0.676510092045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1047798E-04 (-0.2987365E-05) number of electron 560.0000025 magnetization augmentation part 35.1066735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 2.6575 2.0719 1.1971 1.0304 0.9480 1.0506 1.0506 free energy = -0.676510081567E+03 energy without entropy= -0.676510081567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.1579647E-05 (-0.1812160E-05) number of electron 560.0000025 magnetization augmentation part 35.1066735 magnetization free energy = -0.676510079988E+03 energy without entropy= -0.676510079988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5736 2 -35.5736 3 -35.2072 4 -35.2072 5 -35.0668 6 -35.0668 7 -35.0668 8 -35.0668 9 -39.0948 10 -39.0612 11 -39.0665 12 -39.0665 13 -39.0700 14 -39.0700 15 -39.0700 16 -39.0700 17 -95.1768 18 -95.1768 19 -95.1768 20 -95.1768 21 -94.7967 22 -94.7967 23 -94.7967 24 -94.7967 25 -93.8403 26 -93.8403 27 -93.4421 28 -93.4421 29 -93.2432 30 -93.2432 31 -93.2432 32 -93.2432 33 -74.3314 34 -74.3314 35 -74.3314 36 -74.3314 37 -74.6744 38 -74.6744 39 -74.6744 40 -74.6744 41 -74.6821 42 -74.6821 43 -74.6821 44 -74.6821 45 -74.8531 46 -74.8531 47 -74.8531 48 -74.8531 49 -74.5341 50 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1304678E-02 (-0.8603223E+00) number of electron 560.0000027 magnetization augmentation part 35.1186707 magnetization free energy = -0.676511386245E+03 energy without entropy= -0.676511386245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1365650E-01 (-0.1741033E-01) number of electron 560.0000027 magnetization augmentation part 35.1137635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 1.0363 free energy = -0.676525042747E+03 energy without entropy= -0.676525042747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1768516E-02 (-0.3926743E-03) number of electron 560.0000027 magnetization augmentation part 35.1089785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 1.0222 1.9922 free energy = -0.676523274231E+03 energy without entropy= -0.676523274231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3607827E-03 (-0.2633614E-03) number of electron 560.0000027 magnetization augmentation part 35.1093671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.2596 1.0328 1.0328 free energy = -0.676522913449E+03 energy without entropy= -0.676522913449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1732209E-05 (-0.4087244E-04) number of electron 560.0000027 magnetization augmentation part 35.1094865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.3647 0.8225 1.1373 1.1373 free energy = -0.676522915181E+03 energy without entropy= -0.676522915181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8570350E-07 (-0.7376099E-05) number of electron 560.0000027 magnetization augmentation part 35.1094865 magnetization free energy = -0.676522915266E+03 energy without entropy= -0.676522915266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2922077 Edisp (eV): -12.37026 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.44293 1132.44293 1132.44293 Ewald -5281.27523 -8161.92863 -7167.64771 -0.00000 0.00000 384.19764 Hartree 5943.91312 4044.48833 4377.94939 -0.00002 0.00008 292.97335 E(xc) -2508.42267 -2513.17153 -2509.19977 0.00012 0.00001 1.00429 Local -8921.86645 -4355.96997 -5464.88831 0.00115 -0.00012 -670.08166 n-local -685.05171 -694.62724 -684.38331 0.00268 -0.00130 -2.62443 augment 157.52127 170.79781 155.86672 -0.00101 -0.00005 0.44555 Kinetic 10177.62080 10392.96495 10171.87718 0.06723 0.00029 -5.21425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93705 -15.04099 -13.95754 -0.00000 0.00000 0.35107 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8931739764 eV energy without entropy= -688.8931739764 energy(sigma->0) = -688.89317398 d Force = 0.4591525E-02[-0.164E-02, 0.108E-01] d Energy = 0.6314348E-02-0.172E-02 d Force = 0.4970347E+01[ 0.513E+01, 0.481E+01] d Ewald = 0.1910862E+01 0.306E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9107087E-02 (-0.1115038E+00) number of electron 560.0000026 magnetization augmentation part 35.1091553 magnetization free energy = -0.676532022268E+03 energy without entropy= -0.676532022268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1975612E-02 (-0.2489309E-02) number of electron 560.0000026 magnetization augmentation part 35.1118652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 1.1018 free energy = -0.676533997880E+03 energy without entropy= -0.676533997880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2382976E-03 (-0.7297690E-04) number of electron 560.0000026 magnetization augmentation part 35.1138753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.0288 1.9101 free energy = -0.676533759583E+03 energy without entropy= -0.676533759583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4135847E-04 (-0.2873695E-04) number of electron 560.0000026 magnetization augmentation part 35.1137465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 2.3541 1.0431 1.0431 free energy = -0.676533718224E+03 energy without entropy= -0.676533718224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4364367E-05 (-0.5563508E-05) number of electron 560.0000026 magnetization augmentation part 35.1137465 magnetization free energy = -0.676533722588E+03 energy without entropy= -0.676533722588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5749 2 -35.5749 3 -35.2059 4 -35.2059 5 -35.0638 6 -35.0638 7 -35.0638 8 -35.0638 9 -39.0916 10 -39.1025 11 -39.0568 12 -39.0568 13 -39.0709 14 -39.0709 15 -39.0709 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kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1524.60 direct lattice vectors reciprocal lattice vectors 19.932505471 0.000000000 -0.286944013 0.050241552 -0.062682174 0.005018467 9.966252735 7.976749491 -0.143472006 0.000000000 0.125364348 0.000000000 -0.959179270 0.000000000 9.602665357 0.001501303 0.000000000 0.104287714 length of vectors 19.934570755 12.766178373 9.650451120 0.080488841 0.125364348 0.104298520 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.118E+03 -.128E-04 0.564E+02 0.117E+03 0.422E-11 -.566E+02 0.637E+00 0.000E+00 0.257E+00 -.160E-02 0.602E-07 0.174E-02 0.118E+03 0.128E-04 -.564E+02 -.117E+03 -.377E-11 0.566E+02 -.637E+00 0.000E+00 -.257E+00 0.160E-02 -.602E-07 -.174E-02 -.146E+03 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3.70728 2.00055 3.08558 -0.009420 -0.002875 -0.030692 15.26605 2.00055 6.23014 0.009420 -0.002875 0.030692 25.23230 5.97620 6.08667 0.009420 0.002875 0.030692 13.67353 5.97620 2.94211 -0.009420 0.002875 -0.030692 22.68746 3.19051 2.46192 0.004055 -0.018948 -0.043759 16.21837 3.19051 6.56686 -0.004055 -0.018948 0.043759 6.25212 4.78624 6.71033 -0.004055 0.018948 0.043759 12.72121 4.78624 2.60539 0.004055 0.018948 -0.043759 13.24043 -0.00000 7.68307 -0.067623 0.000000 -0.011697 5.73289 -0.00000 1.63266 0.067623 0.000000 0.011697 12.24010 -0.00000 8.94083 0.031937 0.000000 -0.013715 6.73322 -0.00000 0.37489 -0.031937 0.000000 0.013715 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9072758658 eV energy without entropy= -688.9072758658 energy(sigma->0) = -688.90727587 d Force = 0.1408185E-01[ 0.117E-01, 0.164E-01] d Energy = 0.1410189E-01-0.200E-04 d Force =-0.4408671E+01[-0.440E+01,-0.442E+01] d Ewald =-0.2759296E+01-0.165E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014102 1 .order -0.014140 -0.016559 -0.011721 (g-gl).g = 0.597E-01 g.g = 0.922E-01 gl.gl = 0.143E+00 g(Force) = 0.897E-01 g(Stress)= 0.255E-02 ortho = 0.258E-02 gamma = 0.41678 trial = 0.17749 opt step = 0.60755 (harmonic = 0.60755) maximal distance =0.02966363 next E = -688.921514 (d E = -0.02834) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3353582E-02 (-0.6549521E+00) number of electron 560.0000025 magnetization augmentation part 35.1120644 magnetization free energy = -0.676530364642E+03 energy without entropy= -0.676530364642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1173202E-01 (-0.1469541E-01) number of electron 560.0000025 magnetization augmentation part 35.1185422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 1.1069 free energy = -0.676542096665E+03 energy without entropy= -0.676542096665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1314418E-02 (-0.4140979E-03) number of electron 560.0000025 magnetization augmentation part 35.1228213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 1.0274 1.9403 free energy = -0.676540782247E+03 energy without entropy= -0.676540782247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2197990E-03 (-0.1698659E-03) number of electron 560.0000025 magnetization augmentation part 35.1223460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 2.3586 1.0433 1.0433 free energy = -0.676540562448E+03 energy without entropy= -0.676540562448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.2351252E-04 (-0.3376862E-04) number of electron 560.0000025 magnetization augmentation part 35.1213090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.4109 1.1258 1.1258 0.8624 free energy = -0.676540585961E+03 energy without entropy= -0.676540585961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2285888E-06 (-0.3892265E-05) number of electron 560.0000025 magnetization augmentation part 35.1213090 magnetization free energy = -0.676540585732E+03 energy without entropy= -0.676540585732E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5776 2 -35.5776 3 -35.1995 4 -35.1995 5 -35.0611 6 -35.0611 7 -35.0611 8 -35.0611 9 -39.0834 10 -39.0919 11 -39.0404 12 -39.0404 13 -39.0798 14 -39.0798 15 -39.0798 16 -39.0798 17 -95.1624 18 -95.1624 19 -95.1624 20 -95.1624 21 -94.7989 22 -94.7989 23 -94.7989 24 -94.7989 25 -93.8414 26 -93.8414 27 -93.4458 28 -93.4458 29 -93.2516 30 -93.2516 31 -93.2516 32 -93.2516 33 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22.69741 3.18945 2.46177 0.006728 -0.017447 -0.043239 16.22728 3.18945 6.56881 -0.006728 -0.017447 0.043239 6.25623 4.77999 6.71215 -0.006728 0.017447 0.043239 12.72636 4.77999 2.60510 0.006728 0.017447 -0.043239 13.24597 -0.00000 7.68615 -0.014917 0.000000 -0.015007 5.73663 -0.00000 1.63111 0.014917 0.000000 0.015007 12.24979 -0.00000 8.94409 0.029618 0.000000 0.099015 6.73281 -0.00000 0.37316 -0.029618 0.000000 -0.099015 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9219190056 eV energy without entropy= -688.9219190056 energy(sigma->0) = -688.92191901 d Force = 0.1505997E-01[ 0.173E-02, 0.284E-01] d Energy = 0.1464314E-01 0.417E-03 d Force =-0.1061192E+02[-0.106E+02,-0.107E+02] d Ewald =-0.6606422E+01-0.401E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1464592E-01 (-0.1950558E+00) number of electron 560.0000024 magnetization augmentation part 35.1206485 magnetization free energy = -0.676555231883E+03 energy without entropy= -0.676555231883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3298335E-02 (-0.4091602E-02) number of electron 560.0000024 magnetization augmentation part 35.1208525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 1.0068 free energy = -0.676558530218E+03 energy without entropy= -0.676558530218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2850271E-03 (-0.1110796E-03) number of electron 560.0000024 magnetization augmentation part 35.1205114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 0.9859 1.8255 free energy = -0.676558245191E+03 energy without entropy= -0.676558245191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2883434E-04 (-0.6501788E-04) number of electron 560.0000024 magnetization augmentation part 35.1203368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.2104 0.9940 0.9940 free energy = -0.676558216356E+03 energy without entropy= -0.676558216356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.1124383E-05 (-0.1079114E-04) number of electron 560.0000024 magnetization augmentation part 35.1204421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.3970 1.0783 1.0783 0.8018 free energy = -0.676558215232E+03 energy without entropy= -0.676558215232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2254106E-05 (-0.1867810E-05) number of electron 560.0000024 magnetization augmentation part 35.1204421 magnetization free energy = -0.676558217486E+03 energy without entropy= -0.676558217486E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.005162 -0.038591 19.94769 1.60391 6.96741 0.136749 0.006952 0.075300 18.98888 1.60391 2.06147 -0.136749 0.006952 -0.075300 9.01463 6.36242 2.20547 -0.136749 -0.006952 -0.075300 9.97344 6.36242 7.11141 0.136749 -0.006952 0.075300 3.70850 1.99986 3.08016 -0.010868 -0.006979 -0.026398 15.27956 1.99986 6.23673 0.010868 -0.006979 0.026398 25.25381 5.96647 6.09273 0.010868 0.006979 0.026398 13.68275 5.96647 2.93615 -0.010868 0.006979 -0.026398 22.70407 3.18898 2.45952 -0.011661 -0.006656 -0.050698 16.23250 3.18898 6.56936 0.011661 -0.006656 0.050698 6.25825 4.77735 6.71336 0.011661 0.006656 0.050698 12.72982 4.77735 2.60352 -0.011661 0.006656 -0.050698 13.24901 -0.00000 7.68679 -0.018612 -0.000000 -0.016749 5.73905 -0.00000 1.63009 0.018612 -0.000000 0.016749 12.25544 -0.00000 8.94638 0.023175 -0.000000 0.038672 6.73262 -0.00000 0.37050 -0.023175 -0.000000 -0.038672 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9410596322 eV energy without entropy= -688.9410596322 energy(sigma->0) = -688.94105963 d Force = 0.1917169E-01[ 0.169E-01, 0.214E-01] d Energy = 0.1914063E-01 0.311E-04 d Force =-0.2520489E+01[-0.248E+01,-0.256E+01] d Ewald =-0.1740641E+01-0.780E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019141 1 .order -0.019103 -0.021368 -0.016839 (g-gl).g = 0.800E-01 g.g = 0.788E-01 gl.gl = 0.922E-01 g(Force) = 0.778E-01 g(Stress)= 0.965E-03 ortho = 0.264E-02 gamma = 0.86744 trial = 0.26350 opt step = 1.05400 (harmonic = 1.24332) maximal distance =0.05235610 next E = -688.972331 (d E = -0.05041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9219248E-03 (-0.1751981E+01) number of electron 560.0000017 magnetization augmentation part 35.1189512 magnetization free energy = -0.676557293307E+03 energy without entropy= -0.676557293307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2968082E-01 (-0.3689362E-01) number of electron 560.0000017 magnetization augmentation part 35.1203177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.676586974128E+03 energy without entropy= -0.676586974128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2660371E-02 (-0.9953347E-03) number of electron 560.0000017 magnetization augmentation part 35.1180200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 0.9858 1.8283 free energy = -0.676584313756E+03 energy without entropy= -0.676584313756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2888029E-03 (-0.5948723E-03) number of electron 560.0000017 magnetization augmentation part 35.1168787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2018 0.9949 0.9949 free energy = -0.676584024953E+03 energy without entropy= -0.676584024953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1976506E-04 (-0.9796230E-04) number of electron 560.0000017 magnetization augmentation part 35.1172055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 2.3899 1.0802 1.0802 0.8039 free energy = -0.676584005188E+03 energy without entropy= -0.676584005188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1946514E-04 (-0.1806945E-04) number of electron 560.0000017 magnetization augmentation part 35.1169809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 2.4410 1.2121 1.2121 0.8702 0.8702 free energy = -0.676584024653E+03 energy without entropy= -0.676584024653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5404901E-05 (-0.1615125E-05) number of electron 560.0000017 magnetization augmentation part 35.1169809 magnetization free energy = -0.676584019249E+03 energy without entropy= -0.676584019249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5809 2 -35.5809 3 -35.2093 4 -35.2093 5 -35.0740 6 -35.0740 7 -35.0740 8 -35.0740 9 -39.0602 10 -39.0985 11 -39.0269 12 -39.0269 13 -39.0688 14 -39.0689 15 -39.0688 16 -39.0689 17 -95.1418 18 -95.1419 19 -95.1418 20 -95.1419 21 -94.8234 22 -94.8234 23 -94.8234 24 -94.8234 25 -93.8571 26 -93.8571 27 -93.4383 28 -93.4383 29 -93.2451 30 -93.2451 31 -93.2451 32 -93.2451 33 -74.3754 34 -74.3754 35 -74.3754 36 -74.3754 37 -74.6206 38 -74.6206 39 -74.6206 40 -74.6206 41 -74.6083 42 -74.6083 43 -74.6083 44 -74.6083 45 -74.8247 46 -74.8247 47 -74.8247 48 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0.072895 12.74019 4.76945 2.59879 -0.067529 -0.025917 -0.072895 13.25814 -0.00000 7.68873 -0.031351 0.000000 -0.021199 5.74634 -0.00000 1.62704 0.031351 0.000000 0.021199 12.27242 -0.00000 8.95326 0.001856 0.000000 -0.139211 6.73206 -0.00000 0.36251 -0.001856 0.000000 0.139211 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9705307266 eV energy without entropy= -688.9705307266 energy(sigma->0) = -688.97053073 d Force = 0.2938055E-01[ 0.800E-02, 0.508E-01] d Energy = 0.2947109E-01-0.905E-04 d Force =-0.7101136E+01[-0.675E+01,-0.745E+01] d Ewald =-0.4731550E+01-0.237E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1570411E-01 (-0.3256205E+00) number of electron 560.0000013 magnetization augmentation part 35.1200755 magnetization free energy = -0.676599728761E+03 energy without entropy= -0.676599728761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6214954E-02 (-0.7870224E-02) number of electron 560.0000013 magnetization augmentation part 35.1174163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 1.1254 free energy = -0.676605943715E+03 energy without entropy= -0.676605943715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6450028E-03 (-0.2696769E-03) number of electron 560.0000013 magnetization augmentation part 35.1146682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 1.0580 1.7629 free energy = -0.676605298712E+03 energy without entropy= -0.676605298712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9840207E-04 (-0.8524288E-04) number of electron 560.0000013 magnetization augmentation part 35.1156389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 2.3005 1.0231 1.0231 free energy = -0.676605200310E+03 energy without entropy= -0.676605200310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4671019E-06 (-0.1409619E-04) number of electron 560.0000013 magnetization augmentation part 35.1157801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.4491 1.1077 1.1077 0.8766 free energy = -0.676605199843E+03 energy without entropy= -0.676605199843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.5406619E-06 (-0.2735913E-05) number of electron 560.0000013 magnetization augmentation part 35.1157801 magnetization free energy = -0.676605199302E+03 energy without entropy= -0.676605199302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5748 2 -35.5748 3 -35.2000 4 -35.2000 5 -35.0773 6 -35.0773 7 -35.0773 8 -35.0773 9 -39.0534 10 -39.0860 11 -39.0302 12 -39.0302 13 -39.0792 14 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0.320E-03 0.582E+02 0.228E-05 -.140E+02 -.652E+02 -.169E-12 0.164E+02 0.708E+01 -.847E-21 -.233E+01 0.460E-03 0.418E-07 -.320E-03 0.149E+02 -.542E-06 -.793E+02 -.154E+02 -.273E-12 0.873E+02 0.457E+00 0.000E+00 -.809E+01 -.806E-03 -.348E-07 -.318E-03 -.149E+02 0.542E-06 0.793E+02 0.154E+02 0.113E-11 -.873E+02 -.457E+00 0.000E+00 0.809E+01 0.806E-03 0.348E-07 0.318E-03 ----------------------------------------------------------------------------------------------- 0.382E-10 0.948E-10 -.203E-09 -.178E-12 0.106E-11 -.483E-12 -.329E-13 0.733E-14 0.160E-13 -.222E-10 -.222E-10 0.482E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.49815 -0.00000 3.84545 -0.025172 -0.000000 0.030679 5.51426 -0.00000 5.46858 0.025172 -0.000000 -0.030679 2.86311 -0.00000 8.77402 0.011310 -0.000000 0.022390 16.14929 -0.00000 0.54001 -0.011310 -0.000000 -0.022390 23.07578 4.87706 7.74895 0.016206 0.002390 -0.021704 15.91384 4.87706 1.27075 -0.016206 0.002390 0.021704 5.92523 3.07699 1.41792 -0.016206 -0.002390 0.021704 13.08717 3.07699 7.89611 0.016206 -0.002390 -0.021704 9.50620 -0.00000 4.65701 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.51190 3.97702 4.73060 0.000000 -0.000000 0.000000 14.50051 3.97702 4.58343 0.000000 -0.000000 0.000000 19.76642 3.97497 2.11682 0.029957 0.020956 -0.035677 19.22320 3.97497 6.90288 -0.029957 0.020956 0.035677 9.23459 3.97907 7.05004 -0.029957 -0.020956 0.035677 9.77781 3.97907 2.26398 0.029957 -0.020956 -0.035677 21.41340 5.22552 4.66054 -0.025950 -0.029430 0.005258 17.57622 5.22552 4.35916 0.025950 -0.029430 -0.005258 7.58761 2.72853 4.50633 0.025950 0.029430 -0.005258 11.42479 2.72853 4.80770 -0.025950 0.029430 0.005258 17.10536 2.72664 9.24721 -0.015758 -0.024948 -0.026078 21.88426 2.72664 -0.22751 0.015758 -0.024948 0.026078 11.89565 5.22741 -0.08035 0.015758 0.024948 0.026078 7.11675 5.22741 9.39438 -0.015758 0.024948 -0.026078 3.93116 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-0.058870 10.83132 2.91388 6.14559 0.003128 0.007195 0.058870 20.96250 6.53327 4.06035 0.067919 -0.032724 -0.006524 18.02712 6.53327 4.95935 -0.067919 -0.032724 0.006524 8.03852 1.42078 5.10651 -0.067919 0.032724 0.006524 10.97389 1.42078 4.20751 0.067919 0.032724 -0.006524 20.39284 1.43778 8.78109 0.013184 -0.038213 -0.015067 18.59678 1.43778 0.23861 -0.013184 -0.038213 0.015067 8.60817 6.51627 0.38577 -0.013184 0.038213 0.015067 10.40423 6.51627 8.92826 0.013184 0.038213 -0.015067 21.32997 2.91269 1.14209 0.032241 0.078911 0.041352 17.65965 2.91269 7.87761 -0.032241 0.078911 -0.041352 7.67105 5.04136 8.02477 -0.032241 -0.078911 -0.041352 11.34136 5.04136 1.28925 0.032241 -0.078911 0.041352 22.90088 5.30567 4.77200 -0.071876 0.031256 -0.000094 16.08874 5.30567 4.24770 0.071876 0.031256 0.000094 6.10014 2.64838 4.39486 0.071876 -0.031256 0.000094 12.91227 2.64838 4.91917 -0.071876 -0.031256 -0.000094 3.37635 2.64283 0.10733 -0.011757 0.068213 -0.060000 15.63606 2.64283 9.20670 0.011757 0.068213 0.060000 25.62466 5.31122 9.05954 0.011757 -0.068213 0.060000 13.36496 5.31122 -0.03983 -0.011757 -0.068213 -0.060000 0.84800 -0.00000 1.89108 -0.001152 -0.000000 0.001256 18.16440 -0.00000 7.42294 0.001152 -0.000000 -0.001256 10.07475 -0.00000 6.59380 -0.074444 -0.000000 -0.012688 8.93765 -0.00000 2.72023 0.074444 -0.000000 0.012688 3.63687 2.68958 6.08310 0.007454 -0.011914 0.038671 15.37554 2.68958 3.23093 -0.007454 -0.011914 -0.038671 25.36414 5.26447 3.08376 -0.007454 0.011914 -0.038671 13.62548 5.26447 5.93594 0.007454 0.011914 0.038671 20.53765 5.78643 1.45569 -0.019658 0.003084 -0.057410 18.45197 5.78643 7.56401 0.019658 0.003084 0.057410 8.46336 2.16761 7.71117 0.019658 -0.003084 0.057410 10.54905 2.16761 1.60285 -0.019658 -0.003084 -0.057410 19.77487 2.10578 6.14797 0.103194 -0.003377 0.063237 19.21475 2.10578 2.87173 -0.103194 -0.003377 -0.063237 9.22615 5.84827 3.01889 -0.103194 0.003377 -0.063237 9.78626 5.84827 6.29514 0.103194 0.003377 0.063237 3.61856 2.98145 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0.061038 -0.027741 -0.026809 3.70998 1.99960 3.07008 -0.005911 0.048485 -0.004973 15.30242 1.99960 6.24395 0.005911 0.048485 0.004973 25.29103 5.95444 6.09679 0.005911 -0.048485 0.004973 13.69859 5.95444 2.92291 -0.005911 -0.048485 -0.004973 22.73304 3.18768 2.44803 0.022829 0.009460 -0.023938 16.25658 3.18768 6.57167 -0.022829 0.009460 0.023938 6.26798 4.76637 6.71883 -0.022829 -0.009460 0.023938 12.74443 4.76637 2.59520 0.022829 -0.009460 -0.023938 13.26224 -0.00000 7.68825 -0.055275 -0.000000 -0.015190 5.75016 -0.00000 1.62578 0.055275 -0.000000 0.015190 12.28007 -0.00000 8.95310 -0.011481 -0.000000 -0.066401 6.73234 -0.00000 0.36092 0.011481 -0.000000 0.066401 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9910552204 eV energy without entropy= -688.9910552204 energy(sigma->0) = -688.99105522 d Force = 0.2092749E-01[ 0.121E-01, 0.297E-01] d Energy = 0.2052449E-01 0.403E-03 d Force =-0.3977039E+00[-0.375E+00,-0.420E+00] d Ewald =-0.2943743E+00-0.103E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020524 1 .order -0.020475 -0.029763 -0.011187 (g-gl).g = 0.878E-01 g.g = 0.921E-01 gl.gl = 0.788E-01 g(Force) = 0.913E-01 g(Stress)= 0.779E-03 ortho = 0.957E-02 gamma = 1.11458 trial = 0.28969 opt step = 0.45981 (harmonic = 0.46415) maximal distance =0.02713954 next E = -688.994350 (d E = -0.02382) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1895282E-02 (-0.1122369E+00) number of electron 560.0000012 magnetization augmentation part 35.1174606 magnetization free energy = -0.676607095125E+03 energy without entropy= -0.676607095125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2153708E-02 (-0.2718593E-02) number of electron 560.0000012 magnetization augmentation part 35.1160512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 1.1358 free energy = -0.676609248833E+03 energy without entropy= -0.676609248833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2208300E-03 (-0.9307669E-04) number of electron 560.0000012 magnetization augmentation part 35.1146090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 1.0504 1.7744 free energy = -0.676609028003E+03 energy without entropy= -0.676609028003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3367043E-04 (-0.2914166E-04) number of electron 560.0000012 magnetization augmentation part 35.1152034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4487 2.2979 1.0241 1.0241 free energy = -0.676608994333E+03 energy without entropy= -0.676608994333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1193264E-05 (-0.4810540E-05) number of electron 560.0000012 magnetization augmentation part 35.1152034 magnetization free energy = -0.676608993139E+03 energy without entropy= -0.676608993139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5708 2 -35.5708 3 -35.1932 4 -35.1932 5 -35.0788 6 -35.0788 7 -35.0788 8 -35.0788 9 -39.0512 10 -39.0781 11 -39.0321 12 -39.0321 13 -39.0861 14 -39.0861 15 -39.0861 16 -39.0861 17 -95.1397 18 -95.1397 19 -95.1397 20 -95.1397 21 -94.8475 22 -94.8475 23 -94.8475 24 -94.8475 25 -93.8494 26 -93.8494 27 -93.4203 28 -93.4203 29 -93.2267 30 -93.2267 31 -93.2267 32 -93.2267 33 -74.4248 34 -74.4248 35 -74.4248 36 -74.4248 37 -74.6093 38 -74.6093 39 -74.6093 40 -74.6093 41 -74.6365 42 -74.6365 43 -74.6365 44 -74.6365 45 -74.8154 46 -74.8154 47 -74.8154 48 -74.8154 49 -74.5795 50 -74.5795 51 -74.5795 52 -74.5795 53 -74.4808 54 -74.4808 55 -74.4808 56 -74.4808 57 -74.7110 58 -74.7110 59 -74.7110 60 -74.7110 61 -74.1561 62 -74.1561 63 -74.1561 64 -74.1561 65 -75.1227 66 -75.1227 67 -74.7846 68 -74.7846 69 -75.0834 70 -75.0834 71 -75.0834 72 -75.0834 73 -74.8770 74 -74.8770 75 -74.8770 76 -74.8770 77 -75.2259 78 -75.2259 79 -75.2259 80 -75.2259 81 -75.1333 82 -75.1333 83 -75.1333 84 -75.1333 85 -74.9424 86 -74.9424 87 -38.6250 88 -38.6250 89 -39.0463 90 -39.0463 91 -37.9684 92 -37.9684 93 -38.8403 94 -38.8403 95 -38.2672 96 -38.2672 97 -38.2672 98 -38.2672 99 -38.5658 100 -38.5658 101 -38.5658 102 -38.5658 103 -38.3423 104 -38.3423 105 -38.3423 106 -38.3423 107 -38.4797 108 -38.4797 109 -38.4797 110 -38.4797 111 -38.9338 112 -38.9338 113 -38.9338 114 -38.9338 115 -38.6500 116 -38.6499 117 -38.6500 118 -38.6499 119 -38.6092 120 -38.6092 121 -38.6092 122 -38.6092 123 -38.5115 124 -38.5115 125 -38.5115 126 -38.5115 127 -38.4551 128 -38.4551 129 -38.6090 130 -38.6090 E-fermi : -0.2365 XC(G=0): -8.5424 alpha+bet : -7.7273 Fermi energy: -0.2365362015 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2872 2.00000 2 -28.2872 2.00000 3 -27.9253 2.00000 4 -27.9252 2.00000 5 -27.8068 2.00000 6 -27.8068 2.00000 7 -27.7998 2.00000 8 -27.7997 2.00000 9 -23.5608 2.00000 10 -23.5514 2.00000 11 -23.5011 2.00000 12 -23.4976 2.00000 13 -23.2442 2.00000 14 -23.2373 2.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9943855604 eV energy without entropy= -688.9943855604 energy(sigma->0) = -688.99438556 d Force = 0.4065193E-02[ 0.100E-02, 0.713E-02] d Energy = 0.3330340E-02 0.735E-03 d Force =-0.2128010E+00[-0.205E+00,-0.221E+00] d Ewald =-0.1509649E+00-0.618E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1201396E-01 (-0.2960920E+00) number of electron 560.0000010 magnetization augmentation part 35.1240895 magnetization free energy = -0.676621008290E+03 energy without entropy= -0.676621008290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5346996E-02 (-0.6241445E-02) number of electron 560.0000010 magnetization augmentation part 35.1188687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 1.0433 free energy = -0.676626355287E+03 energy without entropy= -0.676626355287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3158227E-03 (-0.1351979E-03) number of electron 560.0000010 magnetization augmentation part 35.1163543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 1.0745 1.8625 free energy = -0.676626039464E+03 energy without entropy= -0.676626039464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1776364E-04 (-0.7079896E-04) number of electron 560.0000010 magnetization augmentation part 35.1171244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 2.2375 0.9986 0.9986 free energy = -0.676626021700E+03 energy without entropy= -0.676626021700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1082118E-04 (-0.1080400E-04) number of electron 560.0000010 magnetization augmentation part 35.1173466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 2.3940 1.0957 1.0957 0.8763 free energy = -0.676626032521E+03 energy without entropy= -0.676626032521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4690664E-06 (-0.2072826E-05) number of electron 560.0000010 magnetization augmentation part 35.1173466 magnetization free energy = -0.676626032991E+03 energy without entropy= -0.676626032991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5695 2 -35.5695 3 -35.1935 4 -35.1935 5 -35.0825 6 -35.0825 7 -35.0825 8 -35.0825 9 -39.0557 10 -39.0770 11 -39.0438 12 -39.0438 13 -39.0828 14 -39.0828 15 -39.0828 16 -39.0828 17 -95.1387 18 -95.1387 19 -95.1387 20 -95.1387 21 -94.8551 22 -94.8551 23 -94.8551 24 -94.8551 25 -93.8505 26 -93.8505 27 -93.4154 28 -93.4154 29 -93.2221 30 -93.2221 31 -93.2221 32 -93.2221 33 -74.4215 34 -74.4215 35 -74.4215 36 -74.4215 37 -74.6096 38 -74.6096 39 -74.6096 40 -74.6096 41 -74.6289 42 -74.6289 43 -74.6289 44 -74.6289 45 -74.8123 46 -74.8123 47 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0.040019 -0.019877 8.61015 6.51356 0.38753 -0.022640 -0.040019 -0.019877 10.40762 6.51356 8.92531 0.022640 -0.040019 0.019877 21.33930 2.91678 1.13570 0.039503 0.053077 0.038828 17.66318 2.91678 7.87903 -0.039503 0.053077 -0.038828 7.67082 5.03463 8.02808 -0.039503 -0.053077 -0.038828 11.34694 5.03463 1.28476 0.039503 -0.053077 0.038828 22.90750 5.30348 4.77174 -0.070334 0.006915 -0.000603 16.09498 5.30348 4.24299 0.070334 0.006915 0.000603 6.10262 2.64792 4.39205 0.070334 -0.006915 0.000603 12.91514 2.64792 4.92080 -0.070334 -0.006915 -0.000603 3.37827 2.64323 0.10276 -0.026814 0.075453 -0.040090 15.63950 2.64323 9.21008 0.026814 0.075453 0.040090 25.63186 5.30818 9.06103 0.026814 -0.075453 0.040090 13.37062 5.30818 -0.04630 -0.026814 -0.075453 -0.040090 0.85135 -0.00000 1.88626 0.057358 -0.000000 -0.043180 18.16642 -0.00000 7.42658 -0.057358 -0.000000 0.043180 10.07263 -0.00000 6.59489 -0.077315 -0.000000 0.042795 8.94514 -0.00000 2.71795 0.077315 -0.000000 -0.042795 3.64007 2.68528 6.08249 -0.052600 0.101365 -0.070036 15.37770 2.68528 3.23035 0.052600 0.101365 0.070036 25.37006 5.26613 3.08130 0.052600 -0.101365 0.070036 13.63242 5.26613 5.93344 -0.052600 -0.101365 -0.070036 20.54513 5.78538 1.44970 0.032079 0.019326 -0.054578 18.45735 5.78538 7.56503 -0.032079 0.019326 0.054578 8.46500 2.16603 7.71408 -0.032079 -0.019326 0.054578 10.55277 2.16603 1.59876 0.032079 -0.019326 -0.054578 19.78572 2.10594 6.15085 0.071426 0.024647 0.054239 19.21676 2.10594 2.86388 -0.071426 0.024647 -0.054239 9.22440 5.84547 3.01294 -0.071426 -0.024647 -0.054239 9.79337 5.84547 6.29991 0.071426 -0.024647 0.054239 3.61773 2.98079 3.16951 -0.049062 0.071008 0.006576 15.40004 2.98079 6.14333 0.049062 0.071008 -0.006576 25.39240 4.97061 5.99428 0.049062 -0.071008 -0.006576 13.61008 4.97061 3.02045 -0.049062 -0.071008 0.006576 12.31213 -0.00000 7.97325 -0.016404 -0.000000 -0.070466 6.70564 -0.00000 1.33959 0.016404 -0.000000 0.070466 1.83675 -0.00000 1.92772 -0.041935 -0.000000 0.110895 17.18102 -0.00000 7.38512 0.041935 -0.000000 -0.110895 0.55450 -0.00000 2.81088 -0.070899 -0.000000 0.038089 18.46327 -0.00000 6.50196 0.070899 -0.000000 -0.038089 10.97320 -0.00000 7.02827 -0.092400 -0.000000 0.037544 8.04457 -0.00000 2.28457 0.092400 -0.000000 -0.037544 9.43290 -0.00000 7.32701 0.101961 -0.000000 0.043215 9.58487 -0.00000 1.98583 -0.101961 -0.000000 -0.043215 4.23981 2.39928 6.83318 0.092070 -0.047217 0.102498 14.77796 2.39928 2.47966 -0.092070 -0.047217 -0.102498 24.77032 5.55213 2.33061 -0.092070 0.047217 -0.102498 14.23216 5.55213 6.68412 0.092070 0.047217 0.102498 3.11614 1.88174 5.83345 -0.070202 -0.022929 -0.026722 15.90162 1.88174 3.47939 0.070202 -0.022929 0.026722 25.89398 6.06967 3.33034 0.070202 0.022929 0.026722 13.10850 6.06967 5.68439 -0.070202 0.022929 -0.026722 21.38578 5.71625 0.93827 -0.010721 -0.012276 0.001356 17.61670 5.71625 8.07646 0.010721 -0.012276 -0.001356 7.62434 2.23516 8.22552 0.010721 0.012276 -0.001356 11.39343 2.23516 1.08732 -0.010721 0.012276 0.001356 20.83004 6.19896 2.30299 -0.113111 0.037323 -0.014062 18.17244 6.19896 6.71174 0.113111 0.037323 0.014062 8.18008 1.75244 6.86079 0.113111 -0.037323 0.014062 10.83768 1.75244 2.45205 -0.113111 -0.037323 -0.014062 20.49667 1.95759 5.49799 -0.007819 0.019457 0.000809 18.50581 1.95759 3.51674 0.007819 0.019457 -0.000809 8.51345 5.99382 3.66579 0.007819 -0.019457 -0.000809 10.50432 5.99382 5.64705 -0.007819 -0.019457 0.000809 20.06092 1.63401 6.97622 0.056229 -0.009675 -0.002917 18.94156 1.63401 2.03851 -0.056229 -0.009675 0.002917 8.94921 6.31739 2.18756 -0.056229 0.009675 0.002917 10.06856 6.31739 7.12528 0.056229 0.009675 -0.002917 3.70942 2.00195 3.06610 0.003941 -0.060634 -0.010677 15.30835 2.00195 6.24674 -0.003941 -0.060634 0.010677 25.30070 5.94945 6.09769 -0.003941 0.060634 0.010677 13.70178 5.94945 2.91704 0.003941 0.060634 -0.010677 22.74019 3.18841 2.44144 0.031620 0.010543 -0.014917 16.26229 3.18841 6.57329 -0.031620 0.010543 0.014917 6.26993 4.76300 6.72234 -0.031620 -0.010543 0.014917 12.74783 4.76300 2.59050 0.031620 -0.010543 -0.014917 13.26291 -0.00000 7.68846 -0.017606 -0.000000 -0.027065 5.75485 -0.00000 1.62438 0.017606 -0.000000 0.027065 12.28661 -0.00000 8.95383 -0.026334 -0.000000 0.002075 6.73116 -0.00000 0.35901 0.026334 -0.000000 -0.002075 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0084293657 eV energy without entropy= -689.0084293657 energy(sigma->0) = -689.00842937 d Force = 0.1406888E-01[ 0.110E-01, 0.171E-01] d Energy = 0.1404381E-01 0.251E-04 d Force =-0.1183357E+01[-0.116E+01,-0.121E+01] d Ewald =-0.2427405E+01 0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014044 1 .order -0.014008 -0.017093 -0.010924 (g-gl).g = 0.643E-01 g.g = 0.523E-01 gl.gl = 0.921E-01 g(Force) = 0.487E-01 g(Stress)= 0.366E-02 ortho = 0.650E-03 gamma = 0.69849 trial = 0.32371 opt step = 0.89697 (harmonic = 0.89697) maximal distance =0.03916970 next E = -689.018066 (d E = -0.02368) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2809650E-03 (-0.9273802E+00) number of electron 560.0000014 magnetization augmentation part 35.1320969 magnetization free energy = -0.676625751556E+03 energy without entropy= -0.676625751556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1676865E-01 (-0.1949539E-01) number of electron 560.0000014 magnetization augmentation part 35.1232337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0475 1.0475 free energy = -0.676642520206E+03 energy without entropy= -0.676642520206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1012116E-02 (-0.4218789E-03) number of electron 560.0000014 magnetization augmentation part 35.1182416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 1.0739 1.8612 free energy = -0.676641508089E+03 energy without entropy= -0.676641508089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5678995E-04 (-0.2200776E-03) number of electron 560.0000014 magnetization augmentation part 35.1193950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.2397 0.9999 0.9999 free energy = -0.676641451299E+03 energy without entropy= -0.676641451299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3714387E-04 (-0.3361374E-04) number of electron 560.0000014 magnetization augmentation part 35.1197816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.3959 1.0966 1.0966 0.8774 free energy = -0.676641488443E+03 energy without entropy= -0.676641488443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3227564E-05 (-0.6457459E-05) number of electron 560.0000014 magnetization augmentation part 35.1197816 magnetization free energy = -0.676641491671E+03 energy without entropy= -0.676641491671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5687 2 -35.5687 3 -35.1960 4 -35.1960 5 -35.0891 6 -35.0891 7 -35.0891 8 -35.0891 9 -39.0632 10 -39.0758 11 -39.0651 12 -39.0651 13 -39.0747 14 -39.0747 15 -39.0747 16 -39.0747 17 -95.1360 18 -95.1360 19 -95.1360 20 -95.1360 21 -94.8679 22 -94.8679 23 -94.8679 24 -94.8679 25 -93.8539 26 -93.8539 27 -93.4077 28 -93.4077 29 -93.2141 30 -93.2141 31 -93.2141 32 -93.2141 33 -74.4153 34 -74.4153 35 -74.4153 36 -74.4153 37 -74.6087 38 -74.6087 39 -74.6087 40 -74.6087 41 -74.6146 42 -74.6146 43 -74.6146 44 -74.6146 45 -74.8068 46 -74.8068 47 -74.8068 48 -74.8068 49 -74.6019 50 -74.6019 51 -74.6019 52 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XC(G=0): -8.5396 alpha+bet : -7.7229 Fermi energy: -0.2373846252 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2851 2.00000 2 -28.2851 2.00000 3 -27.9286 2.00000 4 -27.9285 2.00000 5 -27.8171 2.00000 6 -27.8171 2.00000 7 -27.8100 2.00000 8 -27.8100 2.00000 9 -23.5459 2.00000 10 -23.5365 2.00000 11 -23.4870 2.00000 12 -23.4835 2.00000 13 -23.2510 2.00000 14 -23.2443 2.00000 15 -23.1841 2.00000 16 -23.1790 2.00000 17 -20.0362 2.00000 18 -20.0095 2.00000 19 -19.9679 2.00000 20 -19.9552 2.00000 21 -19.9462 2.00000 22 -19.9268 2.00000 23 -19.8487 2.00000 24 -19.8463 2.00000 25 -19.8276 2.00000 26 -19.8078 2.00000 27 -19.7677 2.00000 28 -19.7552 2.00000 29 -19.7469 2.00000 30 -19.7421 2.00000 31 -19.6985 2.00000 32 -19.6974 2.00000 33 -19.6766 2.00000 34 -19.6654 2.00000 35 -19.6593 2.00000 36 -19.6477 2.00000 37 -19.3985 2.00000 38 -19.3700 2.00000 39 -19.3291 2.00000 40 -19.3250 2.00000 41 -19.3209 2.00000 42 -19.3060 2.00000 43 -19.2887 2.00000 44 -19.2875 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0.046829 -0.029919 0.049787 12.74944 4.76025 2.58590 -0.046829 -0.029919 -0.049787 13.25983 -0.00000 7.68934 0.074612 0.000000 -0.054864 5.75918 -0.00000 1.62321 -0.074612 -0.000000 0.054864 12.29024 -0.00000 8.95527 -0.039240 0.000000 0.047554 6.72877 -0.00000 0.35728 0.039240 0.000000 -0.047554 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0183861449 eV energy without entropy= -689.0183861449 energy(sigma->0) = -689.01838614 d Force = 0.1027289E-01[ 0.983E-03, 0.196E-01] d Energy = 0.9956779E-02 0.316E-03 d Force =-0.1963158E+01[-0.188E+01,-0.205E+01] d Ewald =-0.4159537E+01 0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1466348E-01 (-0.2901400E+00) number of electron 560.0000016 magnetization augmentation part 35.1252214 magnetization free energy = -0.676656151922E+03 energy without entropy= -0.676656151922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5187344E-02 (-0.6078195E-02) number of electron 560.0000016 magnetization augmentation part 35.1162115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0242 1.0242 free energy = -0.676661339266E+03 energy without entropy= -0.676661339266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3331596E-03 (-0.1299052E-03) number of electron 560.0000016 magnetization augmentation part 35.1146929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 1.1101 1.6417 free energy = -0.676661006106E+03 energy without entropy= -0.676661006106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5389206E-04 (-0.7021235E-04) number of electron 560.0000016 magnetization augmentation part 35.1159139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 2.1460 1.0311 1.0311 free energy = -0.676660952214E+03 energy without entropy= -0.676660952214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1698012E-05 (-0.1269799E-04) number of electron 560.0000016 magnetization augmentation part 35.1160782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.4325 1.1247 1.1247 0.8221 free energy = -0.676660953912E+03 energy without entropy= -0.676660953912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1404012E-05 (-0.2508060E-05) number of electron 560.0000016 magnetization augmentation part 35.1160782 magnetization free energy = -0.676660952508E+03 energy without entropy= -0.676660952508E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2919989 Edisp (eV): -12.37174 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.61103 1131.61103 1131.61103 Ewald -5265.34437 -8216.91624 -7100.97531 0.00000 -0.00000 384.79263 Hartree 5964.02357 4021.54691 4403.26753 -0.00001 0.00009 279.47267 E(xc) -2508.64480 -2513.35392 -2509.14622 0.00013 0.00001 1.09570 Local -8956.50634 -4287.82079 -5545.34302 0.00114 -0.00013 -649.37525 n-local -685.56952 -695.48419 -683.87571 0.00218 -0.00130 -2.55194 augment 157.50402 171.53200 155.22564 -0.00133 0.00003 -0.13017 Kinetic 10176.84329 10404.79529 10162.59561 0.06640 0.00020 -13.07062 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.08696 -15.10090 -13.87745 -0.00000 0.00000 0.38596 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0326921315 eV energy without entropy= -689.0326921315 energy(sigma->0) = -689.03269213 d Force = 0.1439181E-01[ 0.103E-01, 0.184E-01] d Energy = 0.1430599E-01 0.858E-04 d Force =-0.3009265E+01[-0.298E+01,-0.304E+01] d Ewald =-0.4745828E+01 0.174E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014306 1 .order -0.014238 -0.018309 -0.010166 (g-gl).g = 0.685E-01 g.g = 0.785E-01 gl.gl = 0.523E-01 g(Force) = 0.776E-01 g(Stress)= 0.860E-03 ortho = 0.636E-03 gamma = 1.30891 trial = 0.23082 opt step = 0.49111 (harmonic = 0.51901) maximal distance =0.02957756 next E = -689.038522 (d E = -0.02014) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6164249E-02 (-0.3684863E+00) number of electron 560.0000018 magnetization augmentation part 35.1218581 magnetization free energy = -0.676667118161E+03 energy without entropy= -0.676667118161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6546328E-02 (-0.7706371E-02) number of electron 560.0000018 magnetization augmentation part 35.1117534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.676673664489E+03 energy without entropy= -0.676673664489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4520269E-03 (-0.1658861E-03) number of electron 560.0000018 magnetization augmentation part 35.1100248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 1.1156 1.6247 free energy = -0.676673212462E+03 energy without entropy= -0.676673212462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8457277E-04 (-0.9044007E-04) number of electron 560.0000018 magnetization augmentation part 35.1113777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.1408 1.0308 1.0308 free energy = -0.676673127889E+03 energy without entropy= -0.676673127889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7683193E-06 (-0.1650112E-04) number of electron 560.0000018 magnetization augmentation part 35.1116001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.4273 1.1237 1.1237 0.8221 free energy = -0.676673127121E+03 energy without entropy= -0.676673127121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2402943E-05 (-0.3459253E-05) number of electron 560.0000018 magnetization augmentation part 35.1116001 magnetization free energy = -0.676673124718E+03 energy without entropy= -0.676673124718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5558 2 -35.5558 3 -35.1988 4 -35.1988 5 -35.0815 6 -35.0815 7 -35.0815 8 -35.0815 9 -39.0714 10 -39.1177 11 -39.0374 12 -39.0374 13 -39.0945 14 -39.0945 15 -39.0945 16 -39.0945 17 -95.1293 18 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-689.0389977304 energy(sigma->0) = -689.03899773 d Force = 0.6493846E-02[ 0.132E-02, 0.117E-01] d Energy = 0.6305599E-02 0.188E-03 d Force =-0.3331010E+01[-0.330E+01,-0.336E+01] d Ewald =-0.5286496E+01 0.196E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7468625E-02 (-0.7611014E-01) number of electron 560.0000018 magnetization augmentation part 35.1150913 magnetization free energy = -0.676680595746E+03 energy without entropy= -0.676680595746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1602205E-02 (-0.1830210E-02) number of electron 560.0000018 magnetization augmentation part 35.1134301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 1.0597 free energy = -0.676682197951E+03 energy without entropy= -0.676682197951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1033227E-03 (-0.4055206E-04) number of electron 560.0000018 magnetization augmentation part 35.1140415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 1.0954 1.8799 free energy = -0.676682094628E+03 energy without entropy= -0.676682094628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1424996E-04 (-0.2055107E-04) number of electron 560.0000018 magnetization augmentation part 35.1146558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 2.3596 1.0636 1.0636 free energy = -0.676682080378E+03 energy without entropy= -0.676682080378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.1435255E-05 (-0.3840123E-05) number of electron 560.0000018 magnetization augmentation part 35.1146558 magnetization free energy = -0.676682078943E+03 energy without entropy= -0.676682078943E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5578 2 -35.5578 3 -35.1994 4 -35.1994 5 -35.0827 6 -35.0827 7 -35.0827 8 -35.0827 9 -39.0784 10 -39.1132 11 -39.0375 12 -39.0375 13 -39.0928 14 -39.0928 15 -39.0928 16 -39.0928 17 -95.1292 18 -95.1292 19 -95.1292 20 -95.1292 21 -94.8831 22 -94.8831 23 -94.8831 24 -94.8831 25 -93.8733 26 -93.8733 27 -93.4068 28 -93.4068 29 -93.2162 30 -93.2162 31 -93.2162 32 -93.2162 33 -74.4390 34 -74.4390 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0.029323 0.019451 -0.008290 16.26809 3.19343 6.58285 -0.029323 0.019451 0.008290 6.27205 4.75655 6.73478 -0.029323 -0.019451 0.008290 12.75008 4.75655 2.58000 0.029323 -0.019451 -0.008290 13.25956 -0.00000 7.68985 -0.018048 0.000000 -0.038845 5.76257 -0.00000 1.62493 0.018048 0.000000 0.038845 12.29486 -0.00000 8.95914 -0.055680 0.000000 -0.038233 6.72726 -0.00000 0.35563 0.055680 0.000000 0.038233 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0465661312 eV energy without entropy= -689.0465661312 energy(sigma->0) = -689.04656613 d Force = 0.7506964E-02[ 0.562E-02, 0.939E-02] d Energy = 0.7568401E-02-0.614E-04 d Force =-0.2863335E+01[-0.286E+01,-0.286E+01] d Ewald =-0.3112794E+01 0.249E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007568 1 .order -0.007564 -0.009457 -0.005672 (g-gl).g = 0.289E-01 g.g = 0.320E-01 gl.gl = 0.785E-01 g(Force) = 0.313E-01 g(Stress)= 0.647E-03 ortho = 0.396E-02 gamma = 0.36805 trial = 0.28288 opt step = 0.70677 (harmonic = 0.70677) maximal distance =0.01689980 next E = -689.050812 (d E = -0.01181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2943078E-02 (-0.1705812E+00) number of electron 560.0000018 magnetization augmentation part 35.1193256 magnetization free energy = -0.676685023456E+03 energy without entropy= -0.676685023456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3575055E-02 (-0.4097424E-02) number of electron 560.0000018 magnetization augmentation part 35.1166638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 1.0599 free energy = -0.676688598512E+03 energy without entropy= -0.676688598512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2376356E-03 (-0.9099625E-04) number of electron 560.0000018 magnetization augmentation part 35.1174656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 1.0937 1.8888 free energy = -0.676688360876E+03 energy without entropy= -0.676688360876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3937462E-04 (-0.4573651E-04) number of electron 560.0000018 magnetization augmentation part 35.1183344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 2.3699 1.0601 1.0601 free energy = -0.676688321501E+03 energy without entropy= -0.676688321501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.4175359E-05 (-0.9258569E-05) number of electron 560.0000018 magnetization augmentation part 35.1183344 magnetization free energy = -0.676688317326E+03 energy without entropy= -0.676688317326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5633 2 -35.5633 3 -35.1996 4 -35.1996 5 -35.0861 6 -35.0861 7 -35.0861 8 -35.0861 9 -39.0906 10 -39.1022 11 -39.0405 12 -39.0405 13 -39.0883 14 -39.0883 15 -39.0883 16 -39.0883 17 -95.1295 18 -95.1295 19 -95.1295 20 -95.1295 21 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-------------------------------------------------------------------------------------- Alpha Z 1131.19018 1131.19018 1131.19018 Ewald -5252.79209 -8241.00331 -7076.37438 0.00000 -0.00000 383.62448 Hartree 5977.08809 4006.35162 4417.53316 -0.00001 0.00005 277.43287 E(xc) -2508.68396 -2513.38435 -2509.11884 0.00013 0.00001 1.11838 Local -8983.56277 -4249.68938 -5581.79012 0.00115 -0.00008 -645.33294 n-local -684.91163 -695.55387 -683.58642 0.00235 -0.00126 -2.59974 augment 157.66266 171.59623 155.14549 -0.00124 -0.00002 -0.22385 Kinetic 10178.13891 10405.92004 10160.60949 0.06626 0.00027 -14.39259 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.09696 -15.12816 -13.85055 -0.00000 0.00000 0.39034 ------------------------------------------------------------------------------------- Total 0.03243 0.29899 -0.24200 0.00000 0.00000 0.01695 in kB 0.03404 0.31382 -0.25400 0.00000 0.00000 0.01779 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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6.25957 0.000472 -0.010833 -0.014318 25.31172 5.94446 6.10816 0.000472 0.010833 -0.014318 13.70224 5.94446 2.90472 -0.000472 0.010833 0.014318 22.74491 3.19523 2.42698 0.112807 -0.004336 0.038261 16.26905 3.19523 6.58590 -0.112807 -0.004336 -0.038261 6.27320 4.75528 6.73732 -0.112807 0.004336 -0.038261 12.74906 4.75528 2.57839 0.112807 0.004336 0.038261 13.25974 -0.00000 7.68917 -0.100469 0.000000 -0.015565 5.76252 -0.00000 1.62653 0.100469 0.000000 0.015565 12.29493 -0.00000 8.95921 -0.058202 0.000000 -0.019381 6.72734 -0.00000 0.35649 0.058202 0.000000 0.019381 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0507072468 eV energy without entropy= -689.0507072468 energy(sigma->0) = -689.05070725 d Force = 0.4121560E-02[-0.185E-03, 0.843E-02] d Energy = 0.4141116E-02-0.196E-04 d Force =-0.4292350E+01[-0.429E+01,-0.429E+01] d Ewald =-0.4666912E+01 0.375E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5236736E-02 (-0.5627931E-01) number of electron 560.0000017 magnetization augmentation part 35.1203458 magnetization free energy = -0.676693558238E+03 energy without entropy= -0.676693558237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1069542E-02 (-0.1204336E-02) number of electron 560.0000017 magnetization augmentation part 35.1192973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.676694627780E+03 energy without entropy= -0.676694627780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5748212E-04 (-0.2171307E-04) number of electron 560.0000017 magnetization augmentation part 35.1192274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 1.0210 1.8102 free energy = -0.676694570298E+03 energy without entropy= -0.676694570298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7763483E-05 (-0.1664237E-04) number of electron 560.0000017 magnetization augmentation part 35.1196000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 2.1714 0.9823 0.9823 free energy = -0.676694562534E+03 energy without entropy= -0.676694562534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.2523302E-07 (-0.2588794E-05) number of electron 560.0000017 magnetization augmentation part 35.1196000 magnetization free energy = -0.676694562560E+03 energy without entropy= -0.676694562560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5650 2 -35.5650 3 -35.1988 4 -35.1988 5 -35.0853 6 -35.0853 7 -35.0853 8 -35.0853 9 -39.0947 10 -39.1030 11 -39.0428 12 -39.0428 13 -39.0874 14 -39.0874 15 -39.0874 16 -39.0874 17 -95.1318 18 -95.1318 19 -95.1318 20 -95.1318 21 -94.8763 22 -94.8763 23 -94.8763 24 -94.8763 25 -93.8803 26 -93.8803 27 -93.3994 28 -93.3994 29 -93.2187 30 -93.2187 31 -93.2187 32 -93.2187 33 -74.4304 34 -74.4304 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0.139E+02 0.128E-12 -.874E+02 -.319E+00 0.000E+00 0.812E+01 0.604E-03 -.288E-07 0.248E-03 ----------------------------------------------------------------------------------------------- -.816E-10 -.177E-09 -.331E-10 -.817E-13 0.350E-12 0.185E-12 0.533E-14 0.155E-14 -.124E-13 0.890E-11 0.164E-10 -.271E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.50332 -0.00000 3.86469 -0.007960 -0.000000 -0.002255 5.51904 -0.00000 5.45136 0.007960 -0.000000 0.002255 2.85019 -0.00000 8.78785 0.058977 -0.000000 0.017604 16.17217 -0.00000 0.52820 -0.058977 -0.000000 -0.017604 23.10541 4.87118 7.73818 -0.011495 0.011528 -0.007694 15.90850 4.87118 1.27556 0.011495 0.011528 0.007694 5.91273 3.07969 1.42672 0.011495 -0.011528 0.007694 13.10964 3.07969 7.88934 -0.011495 -0.011528 -0.007694 9.51118 -0.00000 4.65803 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51329 3.97544 4.73360 -0.000000 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0.000722 20.40868 1.44503 8.77393 0.009417 0.041760 0.051513 18.60523 1.44503 0.23982 -0.009417 0.041760 -0.051513 8.60946 6.50584 0.39097 -0.009417 -0.041760 -0.051513 10.41290 6.50584 8.92508 0.009417 -0.041760 0.051513 21.35660 2.93190 1.12510 0.016368 -0.011315 0.082883 17.65731 2.93190 7.88865 -0.016368 -0.011315 -0.082883 7.66153 5.01897 8.03980 -0.016368 0.011315 -0.082883 11.36083 5.01897 1.27626 0.016368 0.011315 0.082883 22.90802 5.29876 4.77872 0.064806 -0.011346 -0.000552 16.10589 5.29876 4.23503 -0.064806 -0.011346 0.000552 6.11012 2.65211 4.38618 -0.064806 0.011346 0.000552 12.91224 2.65211 4.92987 0.064806 0.011346 -0.000552 3.38159 2.65303 0.08872 0.146011 0.009191 0.017734 15.64077 2.65303 9.22734 -0.146011 0.009191 -0.017734 25.63654 5.29785 9.07618 -0.146011 -0.009191 -0.017734 13.37737 5.29785 -0.06244 0.146011 -0.009191 0.017734 0.86241 -0.00000 1.87475 0.050374 -0.000000 -0.084394 18.15995 -0.00000 7.44131 -0.050374 -0.000000 0.084394 10.05767 -0.00000 6.60307 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0.010903 -0.024277 7.62649 2.23647 8.24350 -0.019246 -0.010903 -0.024277 11.39587 2.23647 1.07256 0.019246 -0.010903 0.024277 20.83383 6.21036 2.28512 -0.059181 0.035422 0.022739 18.18008 6.21036 6.72862 0.059181 0.035422 -0.022739 8.18430 1.74051 6.87978 0.059181 -0.035422 -0.022739 10.83806 1.74051 2.43628 -0.059181 -0.035422 0.022739 20.48834 1.98162 5.48101 -0.004874 0.026939 0.032183 18.52557 1.98162 3.53273 0.004874 0.026939 -0.032183 8.52980 5.96925 3.68389 0.004874 -0.026939 -0.032183 10.49256 5.96925 5.63217 -0.004874 -0.026939 0.032183 20.14267 1.65920 6.98792 -0.008117 -0.010180 -0.049666 18.87124 1.65920 2.02583 0.008117 -0.010180 0.049666 8.87547 6.29168 2.17698 0.008117 0.010180 0.049666 10.14690 6.29168 7.13907 -0.008117 0.010180 -0.049666 3.70618 2.00652 3.05564 -0.002161 -0.016540 0.013183 15.31618 2.00652 6.26042 0.002161 -0.016540 -0.013183 25.31196 5.94436 6.10926 0.002161 0.016540 -0.013183 13.70195 5.94436 2.90448 -0.002161 0.016540 0.013183 22.74505 3.19611 2.42668 0.101605 -0.004980 0.032180 16.26886 3.19611 6.58707 -0.101605 -0.004980 -0.032180 6.27308 4.75477 6.73822 -0.101605 0.004980 -0.032180 12.74928 4.75477 2.57783 0.101605 0.004980 0.032180 13.25925 -0.00000 7.68868 -0.095647 -0.000000 -0.016109 5.76312 -0.00000 1.62738 0.095647 -0.000000 0.016109 12.29463 -0.00000 8.95904 -0.056520 -0.000000 -0.023282 6.72773 -0.00000 0.35702 0.056520 -0.000000 0.023282 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0562833181 eV energy without entropy= -689.0562833181 energy(sigma->0) = -689.05628332 d Force = 0.5571670E-02[ 0.506E-02, 0.608E-02] d Energy = 0.5576071E-02-0.440E-05 d Force =-0.1039775E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1261147E+01 0.221E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005576 1 .order -0.005592 -0.006099 -0.005086 (g-gl).g = 0.516E-01 g.g = 0.493E-01 gl.gl = 0.320E-01 g(Force) = 0.492E-01 g(Stress)= 0.555E-04 ortho =-0.383E-03 gamma = 1.61332 trial = 0.12539 opt step = 0.50156 (harmonic = 0.75548) maximal distance =0.01926711 next E = -689.069079 (d E = -0.01837) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3985634E-02 (-0.5062957E+00) number of electron 560.0000016 magnetization augmentation part 35.1271131 magnetization free energy = -0.676698548168E+03 energy without entropy= -0.676698548168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9497125E-02 (-0.1074351E-01) number of electron 560.0000016 magnetization augmentation part 35.1243622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 0.9586 free energy = -0.676708045293E+03 energy without entropy= -0.676708045293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5422789E-03 (-0.1959040E-03) number of electron 560.0000016 magnetization augmentation part 35.1237146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 1.0223 1.7960 free energy = -0.676707503014E+03 energy without entropy= -0.676707503014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7779725E-04 (-0.1533373E-03) number of electron 560.0000016 magnetization augmentation part 35.1245832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.1711 0.9784 0.9784 free energy = -0.676707425216E+03 energy without entropy= -0.676707425216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.7032613E-05 (-0.2440720E-04) number of electron 560.0000016 magnetization augmentation part 35.1245812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.3943 1.0781 1.0781 0.8400 free energy = -0.676707432249E+03 energy without entropy= -0.676707432249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1860935E-05 (-0.5441666E-05) number of electron 560.0000016 magnetization augmentation part 35.1245812 magnetization free energy = -0.676707434110E+03 energy without entropy= -0.676707434110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5682 2 -35.5682 3 -35.1959 4 -35.1959 5 -35.0806 6 -35.0806 7 -35.0806 8 -35.0806 9 -39.1047 10 -39.1107 11 -39.0493 12 -39.0493 13 -39.0866 14 -39.0866 15 -39.0866 16 -39.0866 17 -95.1384 18 -95.1384 19 -95.1384 20 -95.1384 21 -94.8708 22 -94.8708 23 -94.8708 24 -94.8708 25 -93.8819 26 -93.8819 27 -93.3945 28 -93.3945 29 -93.2138 30 -93.2138 31 -93.2138 32 -93.2138 33 -74.4270 34 -74.4270 35 -74.4270 36 -74.4270 37 -74.6154 38 -74.6153 39 -74.6154 40 -74.6153 41 -74.6219 42 -74.6219 43 -74.6219 44 -74.6219 45 -74.8148 46 -74.8148 47 -74.8148 48 -74.8148 49 -74.6177 50 -74.6177 51 -74.6177 52 -74.6177 53 -74.5118 54 -74.5118 55 -74.5118 56 -74.5118 57 -74.7132 58 -74.7132 59 -74.7132 60 -74.7132 61 -74.1969 62 -74.1969 63 -74.1969 64 -74.1969 65 -75.0992 66 -75.0992 67 -74.8601 68 -74.8601 69 -75.0550 70 -75.0550 71 -75.0550 72 -75.0550 73 -74.9190 74 -74.9190 75 -74.9190 76 -74.9190 77 -75.2252 78 -75.2252 79 -75.2252 80 -75.2252 81 -75.1372 82 -75.1372 83 -75.1372 84 -75.1372 85 -74.9243 86 -74.9243 87 -38.6109 88 -38.6109 89 -39.0038 90 -39.0038 91 -38.0644 92 -38.0644 93 -38.9061 94 -38.9061 95 -38.2061 96 -38.2061 97 -38.2061 98 -38.2061 99 -38.5143 100 -38.5144 101 -38.5143 102 -38.5144 103 -38.3778 104 -38.3777 105 -38.3778 106 -38.3777 107 -38.5166 108 -38.5166 109 -38.5166 110 -38.5166 111 -38.9758 112 -38.9758 113 -38.9758 114 -38.9758 115 -38.6222 116 -38.6222 117 -38.6222 118 -38.6222 119 -38.6362 120 -38.6361 121 -38.6362 122 -38.6361 123 -38.5083 124 -38.5083 125 -38.5083 126 -38.5083 127 -38.4514 128 -38.4514 129 -38.5892 130 -38.5892 E-fermi : -0.2439 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7.68720 -0.082529 0.000000 -0.017183 5.76490 -0.00000 1.62991 0.082529 0.000000 0.017183 12.29374 -0.00000 8.95852 -0.051598 0.000000 -0.034985 6.72892 -0.00000 0.35860 0.051598 0.000000 0.034985 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0670726747 eV energy without entropy= -689.0670726747 energy(sigma->0) = -689.06707267 d Force = 0.1063382E-01[ 0.608E-02, 0.152E-01] d Energy = 0.1078936E-01-0.156E-03 d Force =-0.3097521E+01[-0.308E+01,-0.311E+01] d Ewald =-0.3762081E+01 0.665E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3627270E-01 (-0.2024384E+01) number of electron 560.0000006 magnetization augmentation part 35.1387355 magnetization free energy = -0.676671159545E+03 energy without entropy= -0.676671159545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3791602E-01 (-0.4280426E-01) number of electron 560.0000006 magnetization augmentation part 35.1344583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.676709075561E+03 energy without entropy= -0.676709075561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2179110E-02 (-0.7905253E-03) number of electron 560.0000006 magnetization augmentation part 35.1319008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 1.0242 1.7925 free energy = -0.676706896451E+03 energy without entropy= -0.676706896451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3187082E-03 (-0.6020616E-03) number of electron 560.0000006 magnetization augmentation part 35.1330167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.1717 0.9785 0.9785 free energy = -0.676706577743E+03 energy without entropy= -0.676706577743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3627119E-04 (-0.9625141E-04) number of electron 560.0000006 magnetization augmentation part 35.1332001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.3875 1.0779 1.0779 0.8393 free energy = -0.676706614014E+03 energy without entropy= -0.676706614014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9225601E-05 (-0.2144722E-04) number of electron 560.0000006 magnetization augmentation part 35.1328818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.4576 1.1281 1.1281 0.9751 0.9751 free energy = -0.676706623240E+03 energy without entropy= -0.676706623240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1055737E-04 (-0.1980897E-05) number of electron 560.0000006 magnetization augmentation part 35.1330697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 2.6839 1.7149 1.2942 0.8825 1.0068 1.0068 free energy = -0.676706612682E+03 energy without entropy= -0.676706612682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.3497116E-05 (-0.1396176E-05) number of electron 560.0000006 magnetization augmentation part 35.1330697 magnetization free energy = -0.676706609185E+03 energy without entropy= -0.676706609185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5750 2 -35.5750 3 -35.1888 4 -35.1888 5 -35.0695 6 -35.0695 7 -35.0695 8 -35.0695 9 -39.1280 10 -39.1265 11 -39.0620 12 -39.0620 13 -39.0856 14 -39.0856 15 -39.0856 16 -39.0856 17 -95.1526 18 -95.1526 19 -95.1526 20 -95.1526 21 -94.8591 22 -94.8591 23 -94.8591 24 -94.8591 25 -93.8848 26 -93.8848 27 -93.3853 28 -93.3853 29 -93.2033 30 -93.2033 31 -93.2033 32 -93.2033 33 -74.4178 34 -74.4178 35 -74.4178 36 -74.4178 37 -74.6370 38 -74.6370 39 -74.6370 40 -74.6370 41 -74.6178 42 -74.6178 43 -74.6178 44 -74.6178 45 -74.8378 46 -74.8378 47 -74.8378 48 -74.8378 49 -74.6158 50 -74.6158 51 -74.6158 52 -74.6158 53 -74.4982 54 -74.4982 55 -74.4982 56 -74.4982 57 -74.7280 58 -74.7280 59 -74.7280 60 -74.7280 61 -74.1779 62 -74.1779 63 -74.1779 64 -74.1779 65 -75.0941 66 -75.0941 67 -74.8969 68 -74.8969 69 -75.0581 70 -75.0581 71 -75.0581 72 -75.0581 73 -74.9344 74 -74.9344 75 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----------------------------------------------------------------------------------- 13.49996 -0.00000 3.87627 0.008239 0.000000 -0.021786 5.52331 -0.00000 5.44296 -0.008239 0.000000 0.021786 2.85628 -0.00000 8.79221 0.047378 0.000000 0.027594 16.16699 -0.00000 0.52702 -0.047378 0.000000 -0.027594 23.11138 4.87321 7.73713 -0.024762 0.010049 0.004814 15.90207 4.87321 1.28441 0.024762 0.010049 -0.004814 5.90697 3.08094 1.43325 0.024762 -0.010049 -0.004814 13.11629 3.08094 7.88597 -0.024762 -0.010049 0.004814 9.51163 -0.00000 4.65961 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51408 3.97708 4.73404 -0.000000 0.000000 -0.000000 14.50918 3.97708 4.58519 -0.000000 0.000000 -0.000000 19.79390 3.98989 2.09759 -0.035359 -0.079422 -0.004335 19.21955 3.98989 6.92394 0.035359 -0.079422 0.004335 9.22445 3.96426 7.07279 0.035359 0.079422 0.004335 9.79881 3.96426 2.24644 -0.035359 0.079422 -0.004335 21.42226 5.22076 4.65812 -0.047253 -0.047508 0.112175 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-0.00000 0.36176 0.041667 0.000000 0.058254 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0617559653 eV energy without entropy= -689.0617559653 energy(sigma->0) = -689.06175597 d Force =-0.5782499E-02[-0.237E-01, 0.122E-01] d Energy =-0.5316709E-02-0.466E-03 d Force =-0.6096378E+01[-0.603E+01,-0.616E+01] d Ewald =-0.7427514E+01 0.133E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1067260E-01 (-0.8605595E+00) number of electron 560.0000014 magnetization augmentation part 35.1254823 magnetization free energy = -0.676695940078E+03 energy without entropy= -0.676695940078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1628006E-01 (-0.1851368E-01) number of electron 560.0000014 magnetization augmentation part 35.1304587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 0.9492 free energy = -0.676712220134E+03 energy without entropy= -0.676712220134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9426574E-03 (-0.3437452E-03) number of electron 560.0000014 magnetization augmentation part 35.1294369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 1.0263 1.7568 free energy = -0.676711277476E+03 energy without entropy= -0.676711277476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1267272E-03 (-0.2703372E-03) number of electron 560.0000014 magnetization augmentation part 35.1275168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.1537 0.9817 0.9817 free energy = -0.676711150749E+03 energy without entropy= -0.676711150749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1639743E-04 (-0.4212103E-04) number of electron 560.0000014 magnetization augmentation part 35.1277893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 2.4056 1.0793 1.0793 0.8426 free energy = -0.676711167146E+03 energy without entropy= -0.676711167146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.8259107E-05 (-0.9706511E-05) number of electron 560.0000014 magnetization augmentation part 35.1277893 magnetization free energy = -0.676711175406E+03 energy without entropy= -0.676711175406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5715 2 -35.5715 3 -35.1910 4 -35.1910 5 -35.0747 6 -35.0747 7 -35.0747 8 -35.0747 9 -39.1176 10 -39.1145 11 -39.0539 12 -39.0539 13 -39.0866 14 -39.0866 15 -39.0866 16 -39.0866 17 -95.1452 18 -95.1452 19 -95.1452 20 -95.1452 21 -94.8654 22 -94.8654 23 -94.8654 24 -94.8654 25 -93.8822 26 -93.8822 27 -93.3912 28 -93.3912 29 -93.2094 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0.000E+00 -.811E+01 0.113E-02 -.331E-07 0.680E-03 -.134E+02 0.637E-06 0.792E+02 0.138E+02 0.242E-12 -.873E+02 -.319E+00 0.000E+00 0.811E+01 -.113E-02 0.331E-07 -.680E-03 ----------------------------------------------------------------------------------------------- -.420E-10 0.304E-10 -.157E-09 0.613E-12 -.543E-12 0.568E-12 -.346E-13 -.977E-14 -.178E-13 -.234E-11 0.316E-11 0.530E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.50142 -0.00000 3.87124 0.001385 0.000000 -0.013309 5.52145 -0.00000 5.44661 -0.001385 0.000000 0.013309 2.85363 -0.00000 8.79031 0.052159 0.000000 0.023443 16.16924 -0.00000 0.52754 -0.052159 0.000000 -0.023443 23.10879 4.87233 7.73759 -0.018837 0.010916 -0.000624 15.90487 4.87233 1.28056 0.018837 0.010916 0.000624 5.90948 3.08040 1.43041 0.018837 -0.010916 0.000624 13.11340 3.08040 7.88744 -0.018837 -0.010916 -0.000624 9.51144 -0.00000 4.65892 0.000000 0.000000 0.000000 -0.00000 -0.00000 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2.90328 -0.010181 0.046281 0.006556 22.74577 3.20058 2.42516 0.046913 -0.007980 0.000560 16.26788 3.20058 6.59299 -0.046913 -0.007980 -0.000560 6.27249 4.75215 6.74284 -0.046913 0.007980 -0.000560 12.75038 4.75215 2.57501 0.046913 0.007980 0.000560 13.25673 -0.00000 7.68618 -0.073194 -0.000000 -0.018045 5.76615 -0.00000 1.63167 0.073194 0.000000 0.018045 12.29312 -0.00000 8.95815 -0.048035 0.000000 -0.042678 6.72975 -0.00000 0.35970 0.048035 -0.000000 0.042678 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0693020889 eV energy without entropy= -689.0693020889 energy(sigma->0) = -689.06930209 d Force = 0.7658759E-02[-0.158E-03, 0.155E-01] d Energy = 0.7546124E-02 0.113E-03 d Force = 0.3958732E+01[ 0.399E+01, 0.393E+01] d Ewald = 0.4828939E+01-0.870E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5274006E-02 (-0.5561618E-01) number of electron 560.0000014 magnetization augmentation part 35.1282123 magnetization free energy = -0.676716441152E+03 energy without entropy= -0.676716441152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1106146E-02 (-0.1387489E-02) number of electron 560.0000014 magnetization augmentation part 35.1260232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 1.0441 free energy = -0.676717547299E+03 energy without entropy= -0.676717547299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1398300E-03 (-0.3522830E-04) number of electron 560.0000014 magnetization augmentation part 35.1232798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 1.0435 1.9779 free energy = -0.676717407469E+03 energy without entropy= -0.676717407469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2358954E-04 (-0.2315164E-04) number of electron 560.0000014 magnetization augmentation part 35.1229689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.3612 1.0111 1.0111 free energy = -0.676717383879E+03 energy without entropy= -0.676717383879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.8269999E-06 (-0.3917902E-05) number of electron 560.0000014 magnetization augmentation part 35.1229689 magnetization free energy = -0.676717383052E+03 energy without entropy= -0.676717383052E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5694 2 -35.5694 3 -35.1935 4 -35.1935 5 -35.0756 6 -35.0756 7 -35.0756 8 -35.0756 9 -39.1144 10 -39.1234 11 -39.0508 12 -39.0508 13 -39.0863 14 -39.0863 15 -39.0863 16 -39.0863 17 -95.1460 18 -95.1460 19 -95.1460 20 -95.1460 21 -94.8706 22 -94.8706 23 -94.8706 24 -94.8706 25 -93.8864 26 -93.8864 27 -93.3899 28 -93.3899 29 -93.2103 30 -93.2103 31 -93.2103 32 -93.2103 33 -74.4251 34 -74.4251 35 -74.4251 36 -74.4251 37 -74.6292 38 -74.6292 39 -74.6292 40 -74.6292 41 -74.6309 42 -74.6309 43 -74.6309 44 -74.6309 45 -74.8183 46 -74.8183 47 -74.8183 48 -74.8183 49 -74.6252 50 -74.6252 51 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1.79600 1.09711 -0.014056 -0.012327 -0.011327 20.50238 3.86358 8.50563 -0.005377 0.023076 -0.007152 18.51108 3.86358 0.51379 0.005377 0.023076 0.007152 8.51582 4.09017 0.66334 0.005377 -0.023076 0.007152 10.50712 4.09017 8.65517 -0.005377 -0.023076 -0.007152 21.03458 4.11267 3.75637 -0.024991 -0.019219 -0.058506 17.97889 4.11267 5.26306 0.024991 -0.019219 0.058506 7.98362 3.84108 5.41260 0.024991 0.019219 0.058506 11.03931 3.84108 3.90591 -0.024991 0.019219 -0.058506 20.82160 5.02529 5.99181 -0.015010 0.039492 0.017407 18.19187 5.02529 3.02762 0.015010 0.039492 -0.017407 8.19660 2.92846 3.17716 0.015010 -0.039492 -0.017407 10.82633 2.92846 6.14135 -0.015010 -0.039492 0.017407 20.97987 6.53171 4.06027 0.015810 -0.022927 0.031661 18.03360 6.53171 4.95916 -0.015810 -0.022927 -0.031661 8.03833 1.42204 5.10870 -0.015810 0.022927 -0.031661 10.98460 1.42204 4.20981 0.015810 0.022927 0.031661 20.40935 1.45139 8.77940 0.023501 -0.033492 0.008107 18.60412 1.45139 0.24003 -0.023501 -0.033492 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-0.012224 0.037250 -0.014664 15.37730 2.68149 3.23912 0.012224 0.037250 0.014664 25.37256 5.27226 3.08957 0.012224 -0.037250 0.014664 13.64090 5.27226 5.92985 -0.012224 -0.037250 -0.014664 20.55138 5.79578 1.42997 -0.023347 0.013900 -0.024207 18.46208 5.79578 7.58946 0.023347 0.013900 0.024207 8.46682 2.15797 7.73900 0.023347 -0.013900 0.024207 10.55612 2.15797 1.57951 -0.023347 -0.013900 -0.024207 19.82199 2.12038 6.18386 0.029835 0.032673 -0.001460 19.19148 2.12038 2.83557 -0.029835 0.032673 0.001460 9.19621 5.83337 2.98511 -0.029835 -0.032673 0.001460 9.82672 5.83337 6.33340 0.029835 -0.032673 -0.001460 3.60998 2.98754 3.16660 0.027120 -0.004052 0.025554 15.41296 2.98754 6.15190 -0.027120 -0.004052 -0.025554 25.40822 4.96621 6.00236 -0.027120 0.004052 -0.025554 13.60524 4.96621 3.01706 0.027120 0.004052 0.025554 12.30637 -0.00000 7.97588 -0.032003 0.000000 -0.021225 6.71657 -0.00000 1.34263 0.032003 0.000000 0.021225 1.84422 -0.00000 1.99015 -0.038138 0.000000 0.021321 17.17872 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0.040589 20.82452 6.21858 2.28236 -0.051822 0.011412 -0.040893 18.18894 6.21858 6.73707 0.051822 0.011412 0.040893 8.19368 1.73517 6.88661 0.051822 -0.011412 0.040893 10.82926 1.73517 2.43190 -0.051822 -0.011412 -0.040893 20.48468 1.99236 5.47943 0.027153 0.022097 0.013564 18.52878 1.99236 3.54000 -0.027153 0.022097 -0.013564 8.53352 5.96139 3.68954 -0.027153 -0.022097 -0.013564 10.48942 5.96139 5.62897 0.027153 -0.022097 0.013564 20.17013 1.66539 6.99217 -0.016714 -0.009064 -0.022766 18.84333 1.66539 2.02726 0.016714 -0.009064 0.022766 8.84807 6.28835 2.17680 0.016714 0.009064 0.022766 10.17487 6.28835 7.14171 -0.016714 0.009064 -0.022766 3.70487 2.00885 3.05299 -0.014933 0.008737 0.013591 15.31807 2.00885 6.26552 0.014933 0.008737 -0.013591 25.31333 5.94490 6.11598 0.014933 -0.008737 -0.013591 13.70013 5.94490 2.90345 -0.014933 -0.008737 0.013591 22.74631 3.20138 2.42533 0.006766 0.002817 -0.019529 16.26716 3.20138 6.59410 -0.006766 0.002817 0.019529 6.27189 4.75236 6.74364 -0.006766 -0.002817 0.019529 12.75105 4.75236 2.57487 0.006766 -0.002817 -0.019529 13.25552 -0.00000 7.68594 -0.030222 0.000000 -0.027944 5.76742 -0.00000 1.63257 0.030222 0.000000 0.027944 12.29237 -0.00000 8.95784 -0.045017 0.000000 -0.043106 6.73056 -0.00000 0.36067 0.045017 0.000000 0.043106 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0739402416 eV energy without entropy= -689.0739402416 energy(sigma->0) = -689.07394024 d Force = 0.4555825E-02[ 0.313E-02, 0.598E-02] d Energy = 0.4638153E-02-0.823E-04 d Force = 0.4656910E+01[ 0.465E+01, 0.467E+01] d Ewald = 0.3633590E+01 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004638 1 .order -0.004665 -0.006122 -0.003208 (g-gl).g = 0.163E-01 g.g = 0.240E-01 gl.gl = 0.493E-01 g(Force) = 0.235E-01 g(Stress)= 0.432E-03 ortho = 0.749E-03 gamma = 0.33192 trial = 0.25294 opt step = 0.53138 (harmonic = 0.53138) maximal distance =0.00592463 next E = -689.075733 (d E = -0.00643) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2323423E-02 (-0.6757418E-01) number of electron 560.0000013 magnetization augmentation part 35.1239952 magnetization free energy = -0.676719707302E+03 energy without entropy= -0.676719707302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1387763E-02 (-0.1711153E-02) number of electron 560.0000013 magnetization augmentation part 35.1216898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 1.0448 free energy = -0.676721095065E+03 energy without entropy= -0.676721095065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1595125E-03 (-0.4114648E-04) number of electron 560.0000013 magnetization augmentation part 35.1187356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 1.0386 1.9970 free energy = -0.676720935552E+03 energy without entropy= -0.676720935552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2550081E-04 (-0.2721576E-04) number of electron 560.0000013 magnetization augmentation part 35.1183699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.3754 1.0142 1.0142 free energy = -0.676720910052E+03 energy without entropy= -0.676720910052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.8900970E-06 (-0.4658854E-05) number of electron 560.0000013 magnetization augmentation part 35.1183699 magnetization free energy = -0.676720909161E+03 energy without entropy= -0.676720909161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5672 2 -35.5672 3 -35.1958 4 -35.1958 5 -35.0757 6 -35.0757 7 -35.0757 8 -35.0757 9 -39.1126 10 -39.1337 11 -39.0469 12 -39.0469 13 -39.0861 14 -39.0861 15 -39.0861 16 -39.0861 17 -95.1475 18 -95.1475 19 -95.1475 20 -95.1475 21 -94.8754 22 -94.8754 23 -94.8754 24 -94.8754 25 -93.8908 26 -93.8908 27 -93.3888 28 -93.3888 29 -93.2108 30 -93.2108 31 -93.2108 32 -93.2108 33 -74.4275 34 -74.4275 35 -74.4275 36 -74.4275 37 -74.6349 38 -74.6349 39 -74.6349 40 -74.6349 41 -74.6407 42 -74.6407 43 -74.6407 44 -74.6407 45 -74.8120 46 -74.8120 47 -74.8120 48 -74.8120 49 -74.6349 50 -74.6349 51 -74.6349 52 -74.6349 53 -74.4979 54 -74.4979 55 -74.4979 56 -74.4979 57 -74.7081 58 -74.7081 59 -74.7081 60 -74.7081 61 -74.1929 62 -74.1929 63 -74.1929 64 -74.1929 65 -75.1017 66 -75.1017 67 -74.8691 68 -74.8691 69 -75.0531 70 -75.0531 71 -75.0531 72 -75.0531 73 -74.9229 74 -74.9229 75 -74.9229 76 -74.9229 77 -75.2336 78 -75.2336 79 -75.2336 80 -75.2336 81 -75.1327 82 -75.1327 83 -75.1327 84 -75.1327 85 -74.9352 86 -74.9352 87 -38.5917 88 -38.5917 89 -39.0235 90 -39.0235 91 -38.0542 92 -38.0542 93 -38.9302 94 -38.9302 95 -38.1998 96 -38.1998 97 -38.1998 98 -38.1998 99 -38.5204 100 -38.5204 101 -38.5204 102 -38.5204 103 -38.3791 104 -38.3791 105 -38.3791 106 -38.3791 107 -38.5145 108 -38.5145 109 -38.5145 110 -38.5145 111 -38.9964 112 -38.9964 113 -38.9964 114 -38.9964 115 -38.6568 116 -38.6569 117 -38.6568 118 -38.6569 119 -38.6087 120 -38.6087 121 -38.6087 122 -38.6087 123 -38.5309 124 -38.5309 125 -38.5309 126 -38.5309 127 -38.4907 128 -38.4907 129 -38.5958 130 -38.5958 E-fermi : -0.1334 XC(G=0): -8.5347 alpha+bet : -7.7148 Fermi energy: -0.1334208924 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2831 2.00000 2 -28.2831 2.00000 3 -27.9283 2.00000 4 -27.9283 2.00000 5 -27.8041 2.00000 6 -27.8041 2.00000 7 -27.7971 2.00000 8 -27.7970 2.00000 9 -23.5619 2.00000 10 -23.5528 2.00000 11 -23.5018 2.00000 12 -23.4985 2.00000 13 -23.2663 2.00000 14 -23.2601 2.00000 15 -23.2017 2.00000 16 -23.1969 2.00000 17 -20.0202 2.00000 18 -19.9969 2.00000 19 -19.9554 2.00000 20 -19.9417 2.00000 21 -19.9064 2.00000 22 -19.8840 2.00000 23 -19.8749 2.00000 24 -19.8665 2.00000 25 -19.8106 2.00000 26 -19.8068 2.00000 27 -19.7677 2.00000 28 -19.7505 2.00000 29 -19.7227 2.00000 30 -19.7021 2.00000 31 -19.6836 2.00000 32 -19.6663 2.00000 33 -19.6647 2.00000 34 -19.6618 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-0.037684 7.62535 2.23750 8.24794 -0.022037 -0.024293 -0.037684 11.39765 2.23750 1.07129 0.022037 -0.024293 0.037684 20.82260 6.22037 2.28186 -0.051263 0.009781 -0.042501 18.19066 6.22037 6.73898 0.051263 0.009781 0.042501 8.19553 1.73450 6.88818 0.051263 -0.009781 0.042501 10.82747 1.73450 2.43106 -0.051263 -0.009781 -0.042501 20.48435 1.99422 5.47984 0.038418 0.018193 0.005913 18.52892 1.99422 3.54099 -0.038418 0.018193 -0.005913 8.53379 5.96065 3.69019 -0.038418 -0.018193 -0.005913 10.48922 5.96065 5.62904 0.038418 -0.018193 0.005913 20.17321 1.66650 6.99240 0.001904 -0.033435 0.017568 18.84005 1.66650 2.02844 -0.001904 -0.033435 -0.017568 8.84492 6.28837 2.17764 -0.001904 0.033435 -0.017568 10.17808 6.28837 7.14160 0.001904 0.033435 0.017568 3.70459 2.00879 3.05283 -0.020127 0.068630 0.021174 15.31841 2.00879 6.26641 0.020127 0.068630 -0.021174 25.31354 5.94608 6.11721 0.020127 -0.068630 -0.021174 13.69972 5.94608 2.90363 -0.020127 -0.068630 0.021174 22.74690 3.20227 2.42551 -0.037165 0.014668 -0.041933 16.26636 3.20227 6.59532 0.037165 0.014668 0.041933 6.27123 4.75260 6.74452 0.037165 -0.014668 0.041933 12.75178 4.75260 2.57471 -0.037165 -0.014668 -0.041933 13.25418 -0.00000 7.68568 0.017445 0.000000 -0.039028 5.76882 -0.00000 1.63355 -0.017445 0.000000 0.039028 12.29155 -0.00000 8.95749 -0.041692 0.000000 -0.043448 6.73145 -0.00000 0.36175 0.041692 0.000000 0.043448 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0757326582 eV energy without entropy= -689.0757326582 energy(sigma->0) = -689.07573266 d Force = 0.1759218E-02[ 0.676E-04, 0.345E-02] d Energy = 0.1792417E-02-0.332E-04 d Force = 0.5102495E+01[ 0.509E+01, 0.512E+01] d Ewald = 0.3975540E+01 0.113E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4664692E-02 (-0.5650407E-01) number of electron 560.0000012 magnetization augmentation part 35.1172408 magnetization free energy = -0.676725574743E+03 energy without entropy= -0.676725574743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1135178E-02 (-0.1341424E-02) number of electron 560.0000012 magnetization augmentation part 35.1179877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 0.9853 free energy = -0.676726709921E+03 energy without entropy= -0.676726709921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9468370E-04 (-0.2666654E-04) number of electron 560.0000012 magnetization augmentation part 35.1167806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 1.0582 1.8081 free energy = -0.676726615237E+03 energy without entropy= -0.676726615237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1455274E-04 (-0.2010232E-04) number of electron 560.0000012 magnetization augmentation part 35.1163118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.2154 1.0014 1.0014 free energy = -0.676726600684E+03 energy without entropy= -0.676726600684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.5374895E-06 (-0.2840933E-05) number of electron 560.0000012 magnetization augmentation part 35.1163118 magnetization free energy = -0.676726600147E+03 energy without entropy= -0.676726600147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5677 2 -35.5677 3 -35.1952 4 -35.1952 5 -35.0752 6 -35.0752 7 -35.0752 8 -35.0752 9 -39.1171 10 -39.1329 11 -39.0470 12 -39.0470 13 -39.0832 14 -39.0832 15 -39.0832 16 -39.0832 17 -95.1474 18 -95.1474 19 -95.1474 20 -95.1474 21 -94.8774 22 -94.8774 23 -94.8774 24 -94.8774 25 -93.8896 26 -93.8896 27 -93.3887 28 -93.3887 29 -93.2122 30 -93.2122 31 -93.2122 32 -93.2122 33 -74.4284 34 -74.4284 35 -74.4284 36 -74.4284 37 -74.6349 38 -74.6348 39 -74.6349 40 -74.6348 41 -74.6353 42 -74.6353 43 -74.6353 44 -74.6353 45 -74.8119 46 -74.8119 47 -74.8119 48 -74.8119 49 -74.6295 50 -74.6295 51 -74.6295 52 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XC(G=0): -8.5349 alpha+bet : -7.7147 Fermi energy: -0.1349526487 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2835 2.00000 2 -28.2835 2.00000 3 -27.9278 2.00000 4 -27.9277 2.00000 5 -27.8036 2.00000 6 -27.8036 2.00000 7 -27.7966 2.00000 8 -27.7965 2.00000 9 -23.5601 2.00000 10 -23.5510 2.00000 11 -23.4999 2.00000 12 -23.4966 2.00000 13 -23.2601 2.00000 14 -23.2540 2.00000 15 -23.1957 2.00000 16 -23.1909 2.00000 17 -20.0222 2.00000 18 -19.9990 2.00000 19 -19.9587 2.00000 20 -19.9444 2.00000 21 -19.9057 2.00000 22 -19.8844 2.00000 23 -19.8729 2.00000 24 -19.8643 2.00000 25 -19.8103 2.00000 26 -19.8065 2.00000 27 -19.7685 2.00000 28 -19.7511 2.00000 29 -19.7226 2.00000 30 -19.7028 2.00000 31 -19.6841 2.00000 32 -19.6673 2.00000 33 -19.6649 2.00000 34 -19.6619 2.00000 35 -19.6281 2.00000 36 -19.6227 2.00000 37 -19.4151 2.00000 38 -19.3769 2.00000 39 -19.3629 2.00000 40 -19.3570 2.00000 41 -19.3364 2.00000 42 -19.3294 2.00000 43 -19.3257 2.00000 44 -19.3249 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7.68498 0.016282 0.000000 -0.036930 5.76931 -0.00000 1.63481 -0.016282 0.000000 0.036930 12.28933 -0.00000 8.95667 -0.041140 0.000000 -0.024716 6.73211 -0.00000 0.36313 0.041140 0.000000 0.024716 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0806560135 eV energy without entropy= -689.0806560135 energy(sigma->0) = -689.08065601 d Force = 0.4872107E-02[ 0.418E-02, 0.557E-02] d Energy = 0.4923355E-02-0.512E-04 d Force = 0.4106647E+01[ 0.410E+01, 0.411E+01] d Ewald = 0.3674288E+01 0.432E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004923 1 .order -0.004940 -0.005645 -0.004236 (g-gl).g = 0.235E-01 g.g = 0.235E-01 gl.gl = 0.240E-01 g(Force) = 0.232E-01 g(Stress)= 0.341E-03 ortho = 0.229E-03 gamma = 0.98107 trial = 0.23792 opt step = 0.95167 (harmonic = 0.95351) maximal distance =0.01281068 next E = -689.087044 (d E = -0.01131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4895434E-03 (-0.5085882E+00) number of electron 560.0000006 magnetization augmentation part 35.1109310 magnetization free energy = -0.676726111141E+03 energy without entropy= -0.676726111141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1017535E-01 (-0.1203431E-01) number of electron 560.0000006 magnetization augmentation part 35.1132471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 0.9800 free energy = -0.676736286489E+03 energy without entropy= -0.676736286489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8551781E-03 (-0.2426001E-03) number of electron 560.0000006 magnetization augmentation part 35.1091141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 1.0595 1.8011 free energy = -0.676735431311E+03 energy without entropy= -0.676735431311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1434686E-03 (-0.1806448E-03) number of electron 560.0000006 magnetization augmentation part 35.1075366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 2.2264 0.9964 0.9964 free energy = -0.676735287842E+03 energy without entropy= -0.676735287842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5632268E-05 (-0.2585487E-04) number of electron 560.0000006 magnetization augmentation part 35.1083482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 2.4967 1.1068 1.1068 0.8556 free energy = -0.676735282210E+03 energy without entropy= -0.676735282210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4174261E-05 (-0.7879828E-05) number of electron 560.0000006 magnetization augmentation part 35.1083482 magnetization free energy = -0.676735286384E+03 energy without entropy= -0.676735286384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5707 2 -35.5707 3 -35.1923 4 -35.1923 5 -35.0734 6 -35.0734 7 -35.0734 8 -35.0734 9 -39.1322 10 -39.1279 11 -39.0496 12 -39.0496 13 -39.0737 14 -39.0737 15 -39.0737 16 -39.0737 17 -95.1475 18 -95.1475 19 -95.1475 20 -95.1475 21 -94.8832 22 -94.8832 23 -94.8832 24 -94.8832 25 -93.8867 26 -93.8867 27 -93.3881 28 -93.3881 29 -93.2167 30 -93.2167 31 -93.2167 32 -93.2167 33 -74.4317 34 -74.4317 35 -74.4317 36 -74.4317 37 -74.6366 38 -74.6366 39 -74.6366 40 -74.6366 41 -74.6200 42 -74.6200 43 -74.6200 44 -74.6200 45 -74.8098 46 -74.8098 47 -74.8098 48 -74.8098 49 -74.6132 50 -74.6132 51 -74.6132 52 -74.6132 53 -74.5190 54 -74.5190 55 -74.5190 56 -74.5190 57 -74.7222 58 -74.7222 59 -74.7222 60 -74.7222 61 -74.2029 62 -74.2029 63 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0.00000 303 7.5540 0.00000 304 7.5741 0.00000 305 7.5816 0.00000 306 7.6129 0.00000 307 7.6163 0.00000 308 7.7020 0.00000 309 7.7091 0.00000 310 7.7546 0.00000 311 7.7980 0.00000 312 7.8095 0.00000 313 7.8383 0.00000 314 7.9077 0.00000 315 7.9303 0.00000 316 7.9483 0.00000 317 7.9529 0.00000 318 7.9691 0.00000 319 7.9809 0.00000 320 8.0124 0.00000 321 8.0551 0.00000 322 8.0930 0.00000 323 8.1050 0.00000 324 8.1839 0.00000 325 8.2082 0.00000 326 8.2375 0.00000 327 8.2475 0.00000 328 8.3029 0.00000 329 8.3750 0.00000 330 8.4125 0.00000 331 8.4269 0.00000 332 8.4294 0.00000 333 8.4713 0.00000 334 8.4828 0.00000 335 8.4994 0.00000 336 8.5279 0.00000 337 8.5700 0.00000 338 8.5773 0.00000 339 8.6542 0.00000 340 8.6610 0.00000 341 8.6976 0.00000 342 8.7113 0.00000 343 8.7354 0.00000 344 8.7587 0.00000 345 8.7807 0.00000 346 8.8209 0.00000 347 8.8332 0.00000 348 8.8815 0.00000 349 8.9134 0.00000 350 8.9766 0.00000 351 8.9977 0.00000 352 9.0200 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-0.000000 0.029861 6.73408 -0.00000 0.36727 0.039700 -0.000000 -0.029861 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0870086435 eV energy without entropy= -689.0870086435 energy(sigma->0) = -689.08700864 d Force = 0.6221457E-02[-0.887E-04, 0.125E-01] d Energy = 0.6352630E-02-0.131E-03 d Force = 0.1223760E+02[ 0.122E+02, 0.123E+02] d Ewald = 0.1093880E+02 0.130E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1840820E-02 (-0.6141203E-01) number of electron 560.0000004 magnetization augmentation part 35.1062992 magnetization free energy = -0.676737123030E+03 energy without entropy= -0.676737123030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1159829E-02 (-0.1420285E-02) number of electron 560.0000004 magnetization augmentation part 35.1116839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 1.0339 free energy = -0.676738282859E+03 energy without entropy= -0.676738282859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1009834E-03 (-0.2965023E-04) number of electron 560.0000004 magnetization augmentation part 35.1135013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 1.0320 2.0231 free energy = -0.676738181876E+03 energy without entropy= -0.676738181876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1600177E-04 (-0.2081741E-04) number of electron 560.0000004 magnetization augmentation part 35.1132320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 2.2138 1.0421 1.0421 free energy = -0.676738165874E+03 energy without entropy= -0.676738165874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4583126E-07 (-0.3566730E-05) number of electron 560.0000004 magnetization augmentation part 35.1132320 magnetization free energy = -0.676738165920E+03 energy without entropy= -0.676738165920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2918026 Edisp (eV): -12.35350 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1130.84407 1130.84407 1130.84407 Ewald -5241.66944 -8289.81885 -7053.52941 0.00000 -0.00000 393.95398 Hartree 5987.65557 3959.46363 4438.26028 0.00000 0.00003 276.87890 E(xc) -2508.46562 -2513.17244 -2508.91886 0.00013 0.00000 1.15046 Local -9005.30085 -4152.35908 -5624.58303 0.00113 -0.00007 -652.39773 n-local -685.29359 -695.60314 -683.97257 0.00250 -0.00131 -2.32961 augment 157.64543 171.50931 155.11409 -0.00061 0.00008 -0.40755 Kinetic 10177.82172 10403.70812 10159.49793 0.06634 0.00029 -17.13873 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.06324 -15.15774 -13.79909 -0.00000 0.00000 0.41318 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5.62881 0.064359 -0.016953 -0.024856 20.17640 1.66879 6.99386 -0.008552 -0.014351 0.017076 18.81721 1.66879 2.03172 0.008552 -0.014351 -0.017076 8.82745 6.28996 2.17956 0.008552 0.014351 -0.017076 10.18664 6.28996 7.14171 -0.008552 0.014351 0.017076 3.70051 2.01212 3.05323 0.002601 -0.024794 0.021614 15.31357 2.01212 6.26804 -0.002601 -0.024794 -0.021614 25.30334 5.94663 6.12020 -0.002601 0.024794 -0.021614 13.69028 5.94663 2.90538 0.002601 0.024794 0.021614 22.73687 3.20639 2.42366 0.057148 -0.005024 0.013608 16.25674 3.20639 6.60192 -0.057148 -0.005024 -0.013608 6.26698 4.75236 6.74977 -0.057148 0.005024 -0.013608 12.74711 4.75236 2.57151 0.057148 0.005024 0.013608 13.24330 -0.00000 7.68136 -0.001187 -0.000000 -0.027405 5.77078 -0.00000 1.63991 0.001187 -0.000000 0.027405 12.27949 -0.00000 8.95291 -0.040463 -0.000000 0.018029 6.73460 -0.00000 0.36836 0.040463 -0.000000 -0.018029 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0916636634 eV energy without entropy= -689.0916636634 energy(sigma->0) = -689.09166366 d Force = 0.4440335E-02[ 0.387E-02, 0.501E-02] d Energy = 0.4655020E-02-0.215E-03 d Force =-0.7522973E+00[-0.759E+00,-0.746E+00] d Ewald = 0.2476386E+00-0.100E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004655 1 .order -0.004661 -0.005256 -0.004065 (g-gl).g = 0.334E-01 g.g = 0.330E-01 gl.gl = 0.235E-01 g(Force) = 0.315E-01 g(Stress)= 0.156E-02 ortho =-0.149E-03 gamma = 1.42311 trial = 0.16018 opt step = 0.64073 (harmonic = 0.70681) maximal distance =0.01246458 next E = -689.098605 (d E = -0.01160) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8100502E-02 (-0.5519095E+00) number of electron 559.9999997 magnetization augmentation part 35.1059890 magnetization free energy = -0.676730065372E+03 energy without entropy= -0.676730065372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1035191E-01 (-0.1275759E-01) number of electron 559.9999997 magnetization augmentation part 35.1222046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 1.0354 free energy = -0.676740417287E+03 energy without entropy= -0.676740417287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9300705E-03 (-0.2665689E-03) number of electron 559.9999997 magnetization augmentation part 35.1271020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 1.0301 2.0211 free energy = -0.676739487216E+03 energy without entropy= -0.676739487216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1508896E-03 (-0.1971264E-03) number of electron 559.9999997 magnetization augmentation part 35.1261766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 2.2051 1.0349 1.0349 free energy = -0.676739336327E+03 energy without entropy= -0.676739336327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1069229E-04 (-0.3327626E-04) number of electron 559.9999997 magnetization augmentation part 35.1247046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.3766 0.8072 1.1615 1.1615 free energy = -0.676739325635E+03 energy without entropy= -0.676739325635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4649773E-05 (-0.8284176E-05) number of electron 559.9999997 magnetization augmentation part 35.1247046 magnetization free energy = -0.676739330284E+03 energy without entropy= -0.676739330284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5590 2 -35.5590 3 -35.1858 4 -35.1858 5 -35.0642 6 -35.0642 7 -35.0642 8 -35.0642 9 -39.1215 10 -39.1485 11 -39.0396 12 -39.0396 13 -39.0708 14 -39.0708 15 -39.0708 16 -39.0708 17 -95.1385 18 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2.01347 6.26742 -0.010819 -0.050182 -0.021603 25.29362 5.94646 6.12050 -0.010819 0.050182 -0.021603 13.68273 5.94646 2.90633 0.010819 0.050182 0.021603 22.72895 3.20817 2.42271 0.013328 0.008585 -0.008021 16.24740 3.20817 6.60412 -0.013328 0.008585 0.008021 6.26227 4.75176 6.75104 -0.013328 -0.008585 0.008021 12.74383 4.75176 2.56963 0.013328 -0.008585 -0.008021 13.23527 -0.00000 7.67679 -0.041765 0.000000 -0.018218 5.77083 -0.00000 1.64388 0.041765 0.000000 0.018218 12.26997 -0.00000 8.94904 -0.042876 0.000000 -0.020444 6.73613 -0.00000 0.37163 0.042876 0.000000 0.020444 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0981196930 eV energy without entropy= -689.0981196930 energy(sigma->0) = -689.09811969 d Force = 0.6139693E-02[ 0.672E-03, 0.116E-01] d Energy = 0.6456030E-02-0.316E-03 d Force =-0.2335728E+01[-0.239E+01,-0.228E+01] d Ewald = 0.6646180E+00-0.300E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2397550E-02 (-0.5773108E-01) number of electron 559.9999996 magnetization augmentation part 35.1223690 magnetization free energy = -0.676741723185E+03 energy without entropy= -0.676741723185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1085980E-02 (-0.1387890E-02) number of electron 559.9999996 magnetization augmentation part 35.1256980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 1.0358 free energy = -0.676742809164E+03 energy without entropy= -0.676742809164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1111764E-03 (-0.3404830E-04) number of electron 559.9999996 magnetization augmentation part 35.1265148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 1.0465 1.8541 free energy = -0.676742697988E+03 energy without entropy= -0.676742697988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2568489E-04 (-0.1969673E-04) number of electron 559.9999996 magnetization augmentation part 35.1263435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 2.2040 1.0354 1.0354 free energy = -0.676742672303E+03 energy without entropy= -0.676742672303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.6867776E-07 (-0.3442318E-05) number of electron 559.9999996 magnetization augmentation part 35.1263435 magnetization free energy = -0.676742672234E+03 energy without entropy= -0.676742672234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5592 2 -35.5592 3 -35.1877 4 -35.1877 5 -35.0629 6 -35.0629 7 -35.0629 8 -35.0629 9 -39.1170 10 -39.1586 11 -39.0397 12 -39.0397 13 -39.0654 14 -39.0654 15 -39.0654 16 -39.0654 17 -95.1367 18 -95.1367 19 -95.1367 20 -95.1367 21 -94.8664 22 -94.8664 23 -94.8664 24 -94.8664 25 -93.8917 26 -93.8917 27 -93.3916 28 -93.3916 29 -93.2090 30 -93.2090 31 -93.2090 32 -93.2090 33 -74.4235 34 -74.4235 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0.137E+02 -.129E-12 -.876E+02 -.349E+00 0.265E-22 0.812E+01 -.832E-03 0.416E-08 0.197E-03 ----------------------------------------------------------------------------------------------- -.635E-10 -.927E-10 0.620E-10 0.457E-12 0.762E-12 0.355E-12 0.555E-16 -.910E-14 0.888E-14 0.110E-10 -.957E-11 0.158E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48453 -0.00000 3.87721 -0.005969 0.000000 -0.019437 5.51948 -0.00000 5.44381 0.005969 0.000000 0.019437 2.86948 -0.00000 8.79860 0.017905 0.000000 0.035256 16.13453 -0.00000 0.52242 -0.017905 0.000000 -0.035256 23.08372 4.88006 7.73830 -0.020311 0.010992 -0.000335 15.88783 4.88006 1.28987 0.020311 0.010992 0.000335 5.90406 3.08053 1.43630 0.020311 -0.010992 0.000335 13.09994 3.08053 7.88472 -0.020311 -0.010992 -0.000335 9.50200 -0.00000 4.66051 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51012 3.98029 4.73372 -0.000000 0.000000 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-0.018844 16.24468 3.20891 6.60528 0.010642 0.014959 0.018844 6.26091 4.75167 6.75171 0.010642 -0.014959 0.018844 12.74310 4.75167 2.56931 -0.010642 -0.014959 -0.018844 13.23261 -0.00000 7.67562 -0.023193 0.000000 -0.021679 5.77140 -0.00000 1.64540 0.023193 0.000000 0.021679 12.26690 -0.00000 8.94803 -0.038999 0.000000 -0.034144 6.73711 -0.00000 0.37299 0.038999 0.000000 0.034144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1025990703 eV energy without entropy= -689.1025990703 energy(sigma->0) = -689.10259907 d Force = 0.4450106E-02[ 0.370E-02, 0.520E-02] d Energy = 0.4479377E-02-0.293E-04 d Force = 0.4667622E+00[ 0.463E+00, 0.470E+00] d Ewald = 0.9723369E+00-0.506E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004479 1 .order -0.004493 -0.005259 -0.003727 (g-gl).g = 0.178E-01 g.g = 0.197E-01 gl.gl = 0.330E-01 g(Force) = 0.196E-01 g(Stress)= 0.110E-03 ortho = 0.159E-02 gamma = 0.54030 trial = 0.25629 opt step = 0.88007 (harmonic = 0.88007) maximal distance =0.01005701 next E = -689.107148 (d E = -0.00903) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4006501E-02 (-0.3414666E+00) number of electron 559.9999994 magnetization augmentation part 35.1218655 magnetization free energy = -0.676738665802E+03 energy without entropy= -0.676738665802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6403059E-02 (-0.8198626E-02) number of electron 559.9999994 magnetization augmentation part 35.1302258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 1.0318 free energy = -0.676745068861E+03 energy without entropy= -0.676745068861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6717929E-03 (-0.2010833E-03) number of electron 559.9999994 magnetization augmentation part 35.1319291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 1.0427 1.8562 free energy = -0.676744397068E+03 energy without entropy= -0.676744397068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1586887E-03 (-0.1175300E-03) number of electron 559.9999994 magnetization augmentation part 35.1314757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 2.1931 1.0307 1.0307 free energy = -0.676744238379E+03 energy without entropy= -0.676744238379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4492198E-05 (-0.2003707E-04) number of electron 559.9999994 magnetization augmentation part 35.1306716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.3054 1.1301 1.1301 0.8024 free energy = -0.676744233887E+03 energy without entropy= -0.676744233887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1085325E-05 (-0.4263467E-05) number of electron 559.9999994 magnetization augmentation part 35.1306716 magnetization free energy = -0.676744234972E+03 energy without entropy= -0.676744234972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5623 2 -35.5623 3 -35.1943 4 -35.1943 5 -35.0618 6 -35.0618 7 -35.0618 8 -35.0618 9 -39.1084 10 -39.1812 11 -39.0403 12 -39.0403 13 -39.0504 14 -39.0504 15 -39.0504 16 -39.0504 17 -95.1320 18 -95.1320 19 -95.1320 20 -95.1320 21 -94.8579 22 -94.8579 23 -94.8579 24 -94.8579 25 -93.9027 26 -93.9027 27 -93.3868 28 -93.3868 29 -93.2122 30 -93.2122 31 -93.2122 32 -93.2122 33 -74.3968 34 -74.3968 35 -74.3968 36 -74.3968 37 -74.6178 38 -74.6178 39 -74.6178 40 -74.6178 41 -74.6073 42 -74.6073 43 -74.6073 44 -74.6073 45 -74.7966 46 -74.7966 47 -74.7966 48 -74.7966 49 -74.6299 50 -74.6299 51 -74.6299 52 -74.6299 53 -74.4901 54 -74.4901 55 -74.4901 56 -74.4901 57 -74.7088 58 -74.7088 59 -74.7088 60 -74.7088 61 -74.1877 62 -74.1877 63 -74.1877 64 -74.1877 65 -75.1340 66 -75.1340 67 -74.7780 68 -74.7780 69 -75.0777 70 -75.0777 71 -75.0777 72 -75.0777 73 -74.8915 74 -74.8915 75 -74.8915 76 -74.8915 77 -75.2529 78 -75.2529 79 -75.2529 80 -75.2529 81 -75.1300 82 -75.1300 83 -75.1300 84 -75.1300 85 -74.9643 86 -74.9643 87 -38.6213 88 -38.6213 89 -39.0410 90 -39.0410 91 -37.9300 92 -37.9300 93 -38.8232 94 -38.8232 95 -38.2301 96 -38.2300 97 -38.2301 98 -38.2300 99 -38.5655 100 -38.5655 101 -38.5655 102 -38.5655 103 -38.3277 104 -38.3277 105 -38.3277 106 -38.3277 107 -38.5017 108 -38.5017 109 -38.5017 110 -38.5017 111 -39.0198 112 -39.0197 113 -39.0198 114 -39.0197 115 -38.6802 116 -38.6801 117 -38.6802 118 -38.6801 119 -38.6120 120 -38.6119 121 -38.6120 122 -38.6119 123 -38.5178 124 -38.5179 125 -38.5178 126 -38.5179 127 -38.5093 128 -38.5093 129 -38.6152 130 -38.6152 E-fermi : -0.1272 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0.000000 -0.030035 5.77277 -0.00000 1.64909 -0.020566 0.000000 0.030035 12.25942 -0.00000 8.94557 -0.029523 0.000000 -0.070782 6.73948 -0.00000 0.37629 0.029523 0.000000 0.070782 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1069141599 eV energy without entropy= -689.1069141599 energy(sigma->0) = -689.10691416 d Force = 0.4371985E-02[-0.250E-03, 0.899E-02] d Energy = 0.4315090E-02 0.569E-04 d Force = 0.1106098E+01[ 0.109E+01, 0.113E+01] d Ewald = 0.2336951E+01-0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2151858E-02 (-0.2433175E-01) number of electron 559.9999994 magnetization augmentation part 35.1291349 magnetization free energy = -0.676746385745E+03 energy without entropy= -0.676746385745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4909901E-03 (-0.5817007E-03) number of electron 559.9999994 magnetization augmentation part 35.1303693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.676746876735E+03 energy without entropy= -0.676746876735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3322289E-04 (-0.1270038E-04) number of electron 559.9999994 magnetization augmentation part 35.1302064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 1.0322 1.8042 free energy = -0.676746843512E+03 energy without entropy= -0.676746843512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5777052E-05 (-0.8340552E-05) number of electron 559.9999994 magnetization augmentation part 35.1302064 magnetization free energy = -0.676746837735E+03 energy without entropy= -0.676746837735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5621 2 -35.5621 3 -35.1943 4 -35.1943 5 -35.0610 6 -35.0610 7 -35.0610 8 -35.0610 9 -39.1058 10 -39.1829 11 -39.0386 12 -39.0386 13 -39.0501 14 -39.0501 15 -39.0501 16 -39.0501 17 -95.1310 18 -95.1310 19 -95.1310 20 -95.1310 21 -94.8587 22 -94.8587 23 -94.8587 24 -94.8587 25 -93.9026 26 -93.9026 27 -93.3863 28 -93.3863 29 -93.2127 30 -93.2127 31 -93.2127 32 -93.2127 33 -74.3999 34 -74.3999 35 -74.3999 36 -74.3999 37 -74.6165 38 -74.6165 39 -74.6165 40 -74.6165 41 -74.6075 42 -74.6075 43 -74.6075 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0.942E-03 ----------------------------------------------------------------------------------------------- -.393E-10 -.129E-10 0.156E-10 0.595E-12 0.421E-13 0.568E-12 0.355E-14 -.888E-14 0.249E-13 -.447E-11 -.191E-10 -.237E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47917 -0.00000 3.87834 -0.004005 -0.000000 -0.022528 5.51916 -0.00000 5.44403 0.004005 -0.000000 0.022528 2.87510 -0.00000 8.80166 0.010271 -0.000000 0.033407 16.12323 -0.00000 0.52072 -0.010271 -0.000000 -0.033407 23.07487 4.88270 7.73956 -0.023306 0.008599 -0.000506 15.88334 4.88270 1.29339 0.023306 0.008599 0.000506 5.90340 3.08003 1.43810 0.023306 -0.008599 0.000506 13.09493 3.08003 7.88427 -0.023306 -0.008599 -0.000506 9.49916 -0.00000 4.66119 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.50919 3.98137 4.73354 0.000000 -0.000000 -0.000000 14.48913 3.98137 4.58883 0.000000 -0.000000 0.000000 19.76159 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4.75135 6.75402 0.053355 -0.024897 0.036126 12.74104 4.75135 2.56835 -0.053355 -0.024897 -0.036126 13.22504 -0.00000 7.67209 0.021165 -0.000000 -0.028152 5.77328 -0.00000 1.65029 -0.021165 -0.000000 0.028152 12.25787 -0.00000 8.94481 -0.026561 -0.000000 -0.057624 6.74046 -0.00000 0.37757 0.026561 -0.000000 0.057624 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1097565130 eV energy without entropy= -689.1097565130 energy(sigma->0) = -689.10975651 d Force = 0.2750560E-02[ 0.252E-02, 0.298E-02] d Energy = 0.2842353E-02-0.918E-04 d Force = 0.1581945E+01[ 0.158E+01, 0.158E+01] d Ewald = 0.1648279E+01-0.663E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002842 1 .order -0.002793 -0.003023 -0.002563 (g-gl).g = 0.408E-01 g.g = 0.386E-01 gl.gl = 0.197E-01 g(Force) = 0.377E-01 g(Stress)= 0.851E-03 ortho =-0.548E-03 gamma = 2.07335 trial = 0.08069 opt step = 0.32277 (harmonic = 0.53119) maximal distance =0.00799326 next E = -689.116863 (d E = -0.00995) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1579945E-02 (-0.2187673E+00) number of electron 559.9999994 magnetization augmentation part 35.1265166 magnetization free energy = -0.676748423457E+03 energy without entropy= -0.676748423457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4380118E-02 (-0.5229630E-02) number of electron 559.9999994 magnetization augmentation part 35.1306073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 0.9556 free energy = -0.676752803575E+03 energy without entropy= -0.676752803575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3039887E-03 (-0.1141771E-03) number of electron 559.9999994 magnetization augmentation part 35.1299569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.0251 1.7980 free energy = -0.676752499586E+03 energy without entropy= -0.676752499586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5690289E-04 (-0.7899687E-04) number of electron 559.9999994 magnetization augmentation part 35.1293018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 2.1203 0.9592 0.9592 free energy = -0.676752442683E+03 energy without entropy= -0.676752442683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1442022E-05 (-0.1171066E-04) number of electron 559.9999994 magnetization augmentation part 35.1294672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.3886 1.0673 1.0673 0.8549 free energy = -0.676752441241E+03 energy without entropy= -0.676752441241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2366651E-05 (-0.3732312E-05) number of electron 559.9999994 magnetization augmentation part 35.1294672 magnetization free energy = -0.676752443608E+03 energy without entropy= -0.676752443608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5595 2 -35.5595 3 -35.1918 4 -35.1918 5 -35.0582 6 -35.0582 7 -35.0582 8 -35.0582 9 -39.1002 10 -39.1865 11 -39.0312 12 -39.0312 13 -39.0530 14 -39.0530 15 -39.0530 16 -39.0530 17 -95.1295 18 -95.1295 19 -95.1295 20 -95.1295 21 -94.8612 22 -94.8612 23 -94.8612 24 -94.8612 25 -93.8999 26 -93.8999 27 -93.3827 28 -93.3827 29 -93.2136 30 -93.2136 31 -93.2136 32 -93.2136 33 -74.4061 34 -74.4061 35 -74.4061 36 -74.4061 37 -74.6101 38 -74.6101 39 -74.6101 40 -74.6101 41 -74.6072 42 -74.6073 43 -74.6072 44 -74.6073 45 -74.7987 46 -74.7987 47 -74.7987 48 -74.7987 49 -74.6280 50 -74.6280 51 -74.6280 52 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XC(G=0): -8.5407 alpha+bet : -7.7239 Fermi energy: -0.1278387283 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2754 2.00000 2 -28.2754 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.7871 2.00000 6 -27.7870 2.00000 7 -27.7803 2.00000 8 -27.7802 2.00000 9 -23.5459 2.00000 10 -23.5367 2.00000 11 -23.4837 2.00000 12 -23.4804 2.00000 13 -23.2818 2.00000 14 -23.2760 2.00000 15 -23.2199 2.00000 16 -23.2152 2.00000 17 -20.0435 2.00000 18 -20.0198 2.00000 19 -19.9823 2.00000 20 -19.9658 2.00000 21 -19.9039 2.00000 22 -19.8909 2.00000 23 -19.8482 2.00000 24 -19.8383 2.00000 25 -19.8032 2.00000 26 -19.7989 2.00000 27 -19.7917 2.00000 28 -19.7743 2.00000 29 -19.7001 2.00000 30 -19.6973 2.00000 31 -19.6896 2.00000 32 -19.6729 2.00000 33 -19.6656 2.00000 34 -19.6621 2.00000 35 -19.6468 2.00000 36 -19.6413 2.00000 37 -19.3956 2.00000 38 -19.3603 2.00000 39 -19.3178 2.00000 40 -19.3154 2.00000 41 -19.3081 2.00000 42 -19.3021 2.00000 43 -19.3015 2.00000 44 -19.2875 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-0.00000 7.67003 0.021348 -0.000000 -0.023231 5.77482 -0.00000 1.65388 -0.021348 -0.000000 0.023231 12.25322 -0.00000 8.94251 -0.017996 -0.000000 -0.021533 6.74342 -0.00000 0.38140 0.017996 -0.000000 0.021533 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1160717347 eV energy without entropy= -689.1160717347 energy(sigma->0) = -689.11607173 d Force = 0.6034608E-02[ 0.450E-02, 0.757E-02] d Energy = 0.6315222E-02-0.281E-03 d Force = 0.4726538E+01[ 0.471E+01, 0.474E+01] d Ewald = 0.4926509E+01-0.200E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1485563E-01 (-0.8748234E+00) number of electron 559.9999995 magnetization augmentation part 35.1225757 magnetization free energy = -0.676737585608E+03 energy without entropy= -0.676737585608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1759314E-01 (-0.2090347E-01) number of electron 559.9999995 magnetization augmentation part 35.1310202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 0.9507 free energy = -0.676755178744E+03 energy without entropy= -0.676755178744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1208607E-02 (-0.4490812E-03) number of electron 559.9999995 magnetization augmentation part 35.1292720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 1.0296 1.7954 free energy = -0.676753970137E+03 energy without entropy= -0.676753970137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2444718E-03 (-0.3075857E-03) number of electron 559.9999995 magnetization augmentation part 35.1277112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.1255 0.9603 0.9603 free energy = -0.676753725665E+03 energy without entropy= -0.676753725665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4749971E-05 (-0.4601380E-04) number of electron 559.9999995 magnetization augmentation part 35.1281146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.3863 1.0685 1.0685 0.8561 free energy = -0.676753720915E+03 energy without entropy= -0.676753720915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7790870E-05 (-0.1423181E-04) number of electron 559.9999995 magnetization augmentation part 35.1280296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.5063 1.1017 1.1017 0.9142 0.9142 free energy = -0.676753728706E+03 energy without entropy= -0.676753728706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2573797E-05 (-0.8145759E-06) number of electron 559.9999995 magnetization augmentation part 35.1280296 magnetization free energy = -0.676753726132E+03 energy without entropy= -0.676753726132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5536 2 -35.5536 3 -35.1864 4 -35.1864 5 -35.0523 6 -35.0523 7 -35.0523 8 -35.0523 9 -39.0896 10 -39.1935 11 -39.0162 12 -39.0162 13 -39.0594 14 -39.0594 15 -39.0594 16 -39.0594 17 -95.1269 18 -95.1269 19 -95.1269 20 -95.1269 21 -94.8661 22 -94.8661 23 -94.8661 24 -94.8661 25 -93.8941 26 -93.8941 27 -93.3750 28 -93.3750 29 -93.2155 30 -93.2155 31 -93.2155 32 -93.2155 33 -74.4208 34 -74.4208 35 -74.4208 36 -74.4208 37 -74.5998 38 -74.5998 39 -74.5998 40 -74.5998 41 -74.6083 42 -74.6083 43 -74.6083 44 -74.6083 45 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-0.056400 -0.006857 8.57935 6.50955 0.38036 -0.000543 0.056400 -0.006857 10.41389 6.50955 8.94663 0.000543 0.056400 0.006857 21.34137 2.95572 1.15736 -0.045301 -0.033213 0.145311 17.60191 2.95572 7.88923 0.045301 -0.033213 -0.145311 7.62689 5.01202 8.02943 0.045301 0.033213 -0.145311 11.36635 5.01202 1.29756 -0.045301 0.033213 0.145311 22.86381 5.30076 4.79191 -0.083654 0.108939 -0.004908 16.07948 5.30076 4.25468 0.083654 0.108939 0.004908 6.10446 2.66698 4.39488 0.083654 -0.108939 0.004908 12.88879 2.66698 4.93211 -0.083654 -0.108939 -0.004908 3.39775 2.67706 0.08320 -0.053690 -0.026866 0.003525 15.59549 2.67706 9.24379 0.053690 -0.026866 -0.003525 25.57051 5.29069 9.10359 0.053690 0.026866 -0.003525 13.37278 5.29069 -0.05700 -0.053690 0.026866 0.003525 0.84222 -0.00000 1.88873 -0.043238 0.000000 0.120495 18.15102 -0.00000 7.43826 0.043238 0.000000 -0.120495 10.02579 -0.00000 6.63186 0.022192 0.000000 0.024340 8.96745 -0.00000 2.69513 -0.022192 0.000000 -0.024340 3.64113 2.69185 6.08003 0.035571 -0.005127 0.055336 15.35212 2.69185 3.24696 -0.035571 -0.005127 -0.055336 25.32714 5.27589 3.10676 -0.035571 0.005127 -0.055336 13.61615 5.27589 5.93983 0.035571 0.005127 0.055336 20.49803 5.81267 1.42061 0.057303 -0.010046 0.013217 18.44526 5.81267 7.62598 -0.057303 -0.010046 -0.013217 8.47024 2.15507 7.76618 -0.057303 0.010046 -0.013217 10.52301 2.15507 1.56081 0.057303 0.010046 0.013217 19.82067 2.14693 6.20759 -0.116028 0.062543 -0.057023 19.12262 2.14693 2.83900 0.116028 0.062543 0.057023 9.14759 5.82081 2.97920 0.116028 -0.062543 0.057023 9.84565 5.82081 6.34779 -0.116028 -0.062543 -0.057023 3.60725 2.99461 3.17214 -0.084142 0.000524 -0.070482 15.38600 2.99461 6.15485 0.084142 0.000524 0.070482 25.36102 4.97313 6.01465 0.084142 -0.000524 0.070482 13.58227 4.97313 3.03194 -0.084142 -0.000524 -0.070482 12.26797 -0.00000 7.95852 -0.044136 0.000000 -0.058340 6.72528 -0.00000 1.36847 0.044136 0.000000 0.058340 1.81682 -0.00000 2.03902 -0.076056 0.000000 -0.009438 17.17643 -0.00000 7.28797 0.076056 0.000000 0.009438 0.43515 -0.00000 2.77257 0.018506 0.000000 -0.040618 18.55810 -0.00000 6.55442 -0.018506 0.000000 0.040618 10.93693 -0.00000 7.04913 -0.070611 0.000000 -0.040159 8.05631 -0.00000 2.27786 0.070611 0.000000 0.040159 9.42060 -0.00000 7.39314 0.012714 0.000000 -0.039226 9.57265 -0.00000 1.93385 -0.012714 0.000000 0.039226 4.24350 2.38291 6.82619 -0.023211 0.028315 -0.011147 14.74975 2.38291 2.50080 0.023211 0.028315 0.011147 24.72477 5.58483 2.36060 0.023211 -0.028315 0.011147 14.21852 5.58483 6.68599 -0.023211 -0.028315 -0.011147 3.09672 1.90267 5.82786 -0.023347 -0.021423 0.004403 15.89653 1.90267 3.49913 0.023347 -0.021423 -0.004403 25.87155 6.06507 3.35893 0.023347 0.021423 -0.004403 13.07174 6.06507 5.68766 -0.023347 0.021423 0.004403 21.36495 5.73965 0.95144 -0.036265 0.008130 0.016010 17.57834 5.73965 8.09516 0.036265 0.008130 -0.016010 7.60332 2.22810 8.23535 0.036265 -0.008130 -0.016010 11.38993 2.22810 1.09163 -0.036265 -0.008130 0.016010 20.73739 6.24947 2.27461 -0.056340 -0.009816 0.004070 18.20590 6.24947 6.77198 0.056340 -0.009816 -0.004070 8.23088 1.71828 6.91218 0.056340 0.009816 -0.004070 10.76237 1.71828 2.41481 -0.056340 0.009816 0.004070 20.46422 2.02778 5.48713 0.091261 0.007637 -0.038013 18.47907 2.02778 3.55947 -0.091261 0.007637 0.038013 8.50405 5.93997 3.69966 -0.091261 -0.007637 0.038013 10.48919 5.93997 5.62732 0.091261 -0.007637 -0.038013 20.17574 1.67582 6.99869 0.036426 -0.050903 0.060769 18.76755 1.67582 2.04790 -0.036426 -0.050903 -0.060769 8.79252 6.29192 2.18810 -0.036426 0.050903 -0.060769 10.20072 6.29192 7.13889 0.036426 0.050903 0.060769 3.69307 2.01533 3.05903 0.006536 0.011031 0.028585 15.30017 2.01533 6.26796 -0.006536 0.011031 -0.028585 25.27519 5.95241 6.12776 -0.006536 -0.011031 -0.028585 13.66810 5.95241 2.91883 0.006536 -0.011031 0.028585 22.71361 3.21729 2.42658 0.089093 -0.024095 0.048804 16.22968 3.21729 6.62001 -0.089093 -0.024095 -0.048804 6.25465 4.75045 6.76021 -0.089093 0.024095 -0.048804 12.73859 4.75045 2.56678 0.089093 0.024095 0.048804 13.21535 -0.00000 7.66591 0.022845 0.000000 -0.013429 5.77790 -0.00000 1.66108 -0.022845 0.000000 0.013429 12.24392 -0.00000 8.93792 -0.000718 0.000000 0.052341 6.74933 -0.00000 0.38906 0.000718 0.000000 -0.052341 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1187264408 eV energy without entropy= -689.1187264408 energy(sigma->0) = -689.11872644 d Force = 0.2400884E-02[-0.420E-02, 0.901E-02] d Energy = 0.2654706E-02-0.254E-03 d Force = 0.9367363E+01[ 0.931E+01, 0.942E+01] d Ewald = 0.9770964E+01-0.404E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5372608E-03 (-0.8530426E-01) number of electron 559.9999994 magnetization augmentation part 35.1305743 magnetization free energy = -0.676753191445E+03 energy without entropy= -0.676753191445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1701804E-02 (-0.2018409E-02) number of electron 559.9999994 magnetization augmentation part 35.1281630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 0.9559 free energy = -0.676754893249E+03 energy without entropy= -0.676754893249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1188429E-03 (-0.4330098E-04) number of electron 559.9999994 magnetization augmentation part 35.1282203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 1.0297 1.7902 free energy = -0.676754774406E+03 energy without entropy= -0.676754774406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2402759E-04 (-0.2963163E-04) number of electron 559.9999994 magnetization augmentation part 35.1285065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 2.1172 0.9606 0.9606 free energy = -0.676754750379E+03 energy without entropy= -0.676754750379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1264947E-05 (-0.4296917E-05) number of electron 559.9999994 magnetization augmentation part 35.1285065 magnetization free energy = -0.676754749114E+03 energy without entropy= -0.676754749114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5543 2 -35.5543 3 -35.1875 4 -35.1875 5 -35.0535 6 -35.0535 7 -35.0535 8 -35.0535 9 -39.0928 10 -39.1931 11 -39.0196 12 -39.0196 13 -39.0578 14 -39.0578 15 -39.0578 16 -39.0578 17 -95.1272 18 -95.1272 19 -95.1272 20 -95.1272 21 -94.8647 22 -94.8646 23 -94.8647 24 -94.8646 25 -93.8957 26 -93.8957 27 -93.3774 28 -93.3774 29 -93.2146 30 -93.2146 31 -93.2146 32 -93.2146 33 -74.4164 34 -74.4164 35 -74.4164 36 -74.4164 37 -74.6027 38 -74.6027 39 -74.6027 40 -74.6027 41 -74.6077 42 -74.6077 43 -74.6077 44 -74.6077 45 -74.8009 46 -74.8010 47 -74.8009 48 -74.8010 49 -74.6267 50 -74.6267 51 -74.6267 52 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XC(G=0): -8.5416 alpha+bet : -7.7249 Fermi energy: -0.1275291981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9199 2.00000 4 -27.9199 2.00000 5 -27.7826 2.00000 6 -27.7825 2.00000 7 -27.7759 2.00000 8 -27.7758 2.00000 9 -23.5381 2.00000 10 -23.5289 2.00000 11 -23.4752 2.00000 12 -23.4719 2.00000 13 -23.2837 2.00000 14 -23.2780 2.00000 15 -23.2218 2.00000 16 -23.2172 2.00000 17 -20.0513 2.00000 18 -20.0277 2.00000 19 -19.9913 2.00000 20 -19.9742 2.00000 21 -19.8953 2.00000 22 -19.8815 2.00000 23 -19.8567 2.00000 24 -19.8467 2.00000 25 -19.7975 2.00000 26 -19.7920 2.00000 27 -19.7898 2.00000 28 -19.7802 2.00000 29 -19.6926 2.00000 30 -19.6888 2.00000 31 -19.6878 2.00000 32 -19.6761 2.00000 33 -19.6656 2.00000 34 -19.6634 2.00000 35 -19.6385 2.00000 36 -19.6319 2.00000 37 -19.3923 2.00000 38 -19.3529 2.00000 39 -19.3159 2.00000 40 -19.3153 2.00000 41 -19.3015 2.00000 42 -19.2972 2.00000 43 -19.2958 2.00000 44 -19.2898 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2.00000 145 -6.0980 2.00000 146 -6.0971 2.00000 147 -5.9045 2.00000 148 -5.8658 2.00000 149 -5.4804 2.00000 150 -5.4473 2.00000 151 -5.2718 2.00000 152 -5.2421 2.00000 153 -5.0755 2.00000 154 -5.0671 2.00000 155 -5.0300 2.00000 156 -4.9636 2.00000 157 -4.9622 2.00000 158 -4.8106 2.00000 159 -4.6998 2.00000 160 -4.6859 2.00000 161 -4.6665 2.00000 162 -4.5758 2.00000 163 -4.5562 2.00000 164 -4.5067 2.00000 165 -4.4793 2.00000 166 -4.4430 2.00000 167 -4.2979 2.00000 168 -4.2861 2.00000 169 -3.9034 2.00000 170 -3.8457 2.00000 171 -3.8248 2.00000 172 -3.7711 2.00000 173 -3.7471 2.00000 174 -3.7284 2.00000 175 -3.6385 2.00000 176 -3.6223 2.00000 177 -3.5891 2.00000 178 -3.5736 2.00000 179 -3.5387 2.00000 180 -3.4823 2.00000 181 -3.4107 2.00000 182 -3.4057 2.00000 183 -3.4016 2.00000 184 -3.3726 2.00000 185 -3.3219 2.00000 186 -3.3210 2.00000 187 -3.2867 2.00000 188 -3.2639 2.00000 189 -3.2580 2.00000 190 -3.2333 2.00000 191 -3.1705 2.00000 192 -3.1305 2.00000 193 -3.0919 2.00000 194 -3.0796 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7.66719 0.022415 0.000000 -0.016682 5.77693 -0.00000 1.65883 -0.022415 0.000000 0.016682 12.24682 -0.00000 8.93936 -0.006250 0.000000 0.029267 6.74748 -0.00000 0.38667 0.006250 0.000000 -0.029267 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1193278461 eV energy without entropy= -689.1193278461 energy(sigma->0) = -689.11932785 d Force = 0.6471276E-03[-0.188E-04, 0.131E-02] d Energy = 0.6014053E-03 0.457E-04 d Force =-0.2919762E+01[-0.293E+01,-0.291E+01] d Ewald =-0.3044972E+01 0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3955296E-02 (-0.5881207E-01) number of electron 559.9999994 magnetization augmentation part 35.1272258 magnetization free energy = -0.676758705675E+03 energy without entropy= -0.676758705675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1215851E-02 (-0.1489983E-02) number of electron 559.9999994 magnetization augmentation part 35.1283797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 0.9546 free energy = -0.676759921526E+03 energy without entropy= -0.676759921526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1309350E-03 (-0.4022602E-04) number of electron 559.9999994 magnetization augmentation part 35.1273699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 1.0849 1.7355 free energy = -0.676759790591E+03 energy without entropy= -0.676759790591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2591773E-04 (-0.2120347E-04) number of electron 559.9999994 magnetization augmentation part 35.1271262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.3911 1.0299 1.0299 free energy = -0.676759764673E+03 energy without entropy= -0.676759764673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1102606E-05 (-0.3731637E-05) number of electron 559.9999994 magnetization augmentation part 35.1271262 magnetization free energy = -0.676759765776E+03 energy without entropy= -0.676759765776E+03 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0.015435 20.46403 2.02740 5.48678 0.056847 0.015931 -0.006270 18.47811 2.02740 3.55944 -0.056847 0.015931 0.006270 8.50331 5.94035 3.69993 -0.056847 -0.015931 0.006270 10.48924 5.94035 5.62727 0.056847 -0.015931 -0.006270 20.17494 1.67529 6.99927 0.005343 -0.013743 0.008908 18.76720 1.67529 2.04695 -0.005343 -0.013743 -0.008908 8.79241 6.29245 2.18744 -0.005343 0.013743 -0.008908 10.20014 6.29245 7.13976 0.005343 0.013743 0.008908 3.69303 2.01552 3.05930 0.004391 -0.003611 0.024886 15.29952 2.01552 6.26790 -0.004391 -0.003611 -0.024886 25.27431 5.95222 6.12741 -0.004391 0.003611 -0.024886 13.66783 5.95222 2.91881 0.004391 0.003611 0.024886 22.71347 3.21699 2.42671 0.035413 -0.012668 0.019184 16.22867 3.21699 6.61951 -0.035413 -0.012668 -0.019184 6.25387 4.75075 6.76000 -0.035413 0.012668 -0.019184 12.73868 4.75075 2.56720 0.035413 0.012668 0.019184 13.21534 -0.00000 7.66638 0.004134 -0.000000 -0.009939 5.77721 -0.00000 1.66081 -0.004134 -0.000000 0.009939 12.24386 -0.00000 8.93895 -0.002079 -0.000000 0.018183 6.74869 -0.00000 0.38824 0.002079 -0.000000 -0.018183 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1240433227 eV energy without entropy= -689.1240433227 energy(sigma->0) = -689.12404332 d Force = 0.4638324E-02[ 0.354E-02, 0.573E-02] d Energy = 0.4715477E-02-0.772E-04 d Force = 0.3742404E+01[ 0.374E+01, 0.375E+01] d Ewald = 0.3401355E+01 0.341E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004715 1 .order -0.004717 -0.005841 -0.003592 (g-gl).g = 0.235E-01 g.g = 0.297E-01 gl.gl = 0.386E-01 g(Force) = 0.292E-01 g(Stress)= 0.469E-03 ortho = 0.258E-03 gamma = 0.60848 trial = 0.19566 opt step = 0.50820 (harmonic = 0.50820) maximal distance =0.00893744 next E = -689.126914 (d E = -0.00759) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6053079E-03 (-0.1500451E+00) number of electron 559.9999995 magnetization augmentation part 35.1253640 magnetization free energy = -0.676760369981E+03 energy without entropy= -0.676760369981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3162828E-02 (-0.3839071E-02) number of electron 559.9999995 magnetization augmentation part 35.1272032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 0.9527 free energy = -0.676763532809E+03 energy without entropy= -0.676763532809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3187613E-03 (-0.1016042E-03) number of electron 559.9999995 magnetization augmentation part 35.1255077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 1.0794 1.7407 free energy = -0.676763214048E+03 energy without entropy= -0.676763214048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5910980E-04 (-0.5327905E-04) number of electron 559.9999995 magnetization augmentation part 35.1250584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 2.4039 1.0324 1.0324 free energy = -0.676763154938E+03 energy without entropy= -0.676763154938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.3065688E-05 (-0.9663842E-05) number of electron 559.9999995 magnetization augmentation part 35.1250584 magnetization free energy = -0.676763158004E+03 energy without entropy= -0.676763158004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5497 2 -35.5497 3 -35.1893 4 -35.1893 5 -35.0586 6 -35.0586 7 -35.0586 8 -35.0586 9 -39.0938 10 -39.1825 11 -39.0267 12 -39.0267 13 -39.0514 14 -39.0514 15 -39.0514 16 -39.0514 17 -95.1205 18 -95.1205 19 -95.1205 20 -95.1205 21 -94.8764 22 -94.8764 23 -94.8764 24 -94.8764 25 -93.8908 26 -93.8908 27 -93.3793 28 -93.3793 29 -93.2159 30 -93.2159 31 -93.2159 32 -93.2159 33 -74.4276 34 -74.4276 35 -74.4276 36 -74.4276 37 -74.5986 38 -74.5986 39 -74.5986 40 -74.5986 41 -74.6027 42 -74.6027 43 -74.6027 44 -74.6027 45 -74.7902 46 -74.7902 47 -74.7902 48 -74.7902 49 -74.6119 50 -74.6119 51 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0.00000 295 7.1267 0.00000 296 7.1290 0.00000 297 7.1639 0.00000 298 7.2543 0.00000 299 7.3372 0.00000 300 7.4322 0.00000 301 7.4818 0.00000 302 7.5072 0.00000 303 7.5752 0.00000 304 7.5759 0.00000 305 7.5919 0.00000 306 7.6119 0.00000 307 7.6337 0.00000 308 7.7253 0.00000 309 7.7400 0.00000 310 7.7713 0.00000 311 7.8094 0.00000 312 7.8281 0.00000 313 7.8605 0.00000 314 7.9402 0.00000 315 7.9564 0.00000 316 7.9590 0.00000 317 7.9795 0.00000 318 7.9907 0.00000 319 8.0088 0.00000 320 8.0496 0.00000 321 8.0722 0.00000 322 8.0921 0.00000 323 8.1202 0.00000 324 8.1945 0.00000 325 8.2335 0.00000 326 8.2545 0.00000 327 8.2777 0.00000 328 8.3205 0.00000 329 8.3901 0.00000 330 8.4276 0.00000 331 8.4311 0.00000 332 8.4436 0.00000 333 8.4937 0.00000 334 8.5139 0.00000 335 8.5164 0.00000 336 8.5270 0.00000 337 8.5917 0.00000 338 8.6141 0.00000 339 8.6753 0.00000 340 8.6991 0.00000 341 8.7366 0.00000 342 8.7459 0.00000 343 8.7590 0.00000 344 8.7848 0.00000 345 8.7993 0.00000 346 8.8354 0.00000 347 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0.003590 0.011017 -0.000118 12.73799 4.75094 2.56734 -0.003590 0.011017 0.000118 13.21210 -0.00000 7.66509 -0.025220 -0.000000 0.000599 5.77764 -0.00000 1.66398 0.025220 -0.000000 -0.000599 12.23912 -0.00000 8.93831 0.004370 -0.000000 0.000054 6.75062 -0.00000 0.39076 -0.004370 -0.000000 -0.000054 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1269423765 eV energy without entropy= -689.1269423765 energy(sigma->0) = -689.12694238 d Force = 0.2890942E-02[ 0.122E-03, 0.566E-02] d Energy = 0.2899054E-02-0.811E-05 d Force = 0.5947099E+01[ 0.593E+01, 0.597E+01] d Ewald = 0.5401921E+01 0.545E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3125632E-02 (-0.6634437E-01) number of electron 559.9999995 magnetization augmentation part 35.1228836 magnetization free energy = -0.676766280570E+03 energy without entropy= -0.676766280570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1329170E-02 (-0.1557331E-02) number of electron 559.9999995 magnetization augmentation part 35.1242274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.676767609739E+03 energy without entropy= -0.676767609739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9939353E-04 (-0.3227920E-04) number of electron 559.9999995 magnetization augmentation part 35.1241498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 1.0637 1.8466 free energy = -0.676767510346E+03 energy without entropy= -0.676767510346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1767985E-04 (-0.2110730E-04) number of electron 559.9999995 magnetization augmentation part 35.1238577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 2.2407 1.0093 1.0093 free energy = -0.676767492666E+03 energy without entropy= -0.676767492666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1258966E-05 (-0.3314048E-05) number of electron 559.9999995 magnetization augmentation part 35.1238577 magnetization free energy = -0.676767493925E+03 energy without entropy= -0.676767493925E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5468 2 -35.5468 3 -35.1882 4 -35.1882 5 -35.0572 6 -35.0572 7 -35.0572 8 -35.0572 9 -39.0957 10 -39.1893 11 -39.0298 12 -39.0298 13 -39.0495 14 -39.0495 15 -39.0495 16 -39.0495 17 -95.1178 18 -95.1178 19 -95.1178 20 -95.1178 21 -94.8775 22 -94.8775 23 -94.8775 24 -94.8775 25 -93.8911 26 -93.8911 27 -93.3761 28 -93.3761 29 -93.2168 30 -93.2168 31 -93.2168 32 -93.2168 33 -74.4276 34 -74.4276 35 -74.4276 36 -74.4276 37 -74.5987 38 -74.5987 39 -74.5987 40 -74.5987 41 -74.6003 42 -74.6003 43 -74.6003 44 -74.6003 45 -74.7872 46 -74.7873 47 -74.7872 48 -74.7873 49 -74.6180 50 -74.6180 51 -74.6180 52 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6.77703 0.026838 0.003086 -0.035832 8.23790 1.71664 6.91587 0.026838 -0.003086 -0.035832 10.75054 1.71664 2.41425 -0.026838 -0.003086 0.035832 20.46400 2.03296 5.48910 0.009002 0.025212 0.037766 18.46805 2.03296 3.56335 -0.009002 0.025212 -0.037766 8.49624 5.93716 3.70219 -0.009002 -0.025212 -0.037766 10.49220 5.93716 5.62794 0.009002 -0.025212 0.037766 20.17420 1.67632 7.00202 -0.031500 0.032311 -0.061420 18.75785 1.67632 2.05043 0.031500 0.032311 0.061420 8.78605 6.29380 2.18927 0.031500 -0.032311 0.061420 10.20239 6.29380 7.14086 -0.031500 -0.032311 -0.061420 3.69191 2.01645 3.06223 -0.000149 -0.027088 0.016755 15.29653 2.01645 6.26790 0.000149 -0.027088 -0.016755 25.26833 5.95367 6.12905 0.000149 0.027088 -0.016755 13.66372 5.95367 2.92339 -0.000149 0.027088 0.016755 22.70954 3.21908 2.42861 -0.019979 -0.008184 -0.008250 16.22251 3.21908 6.62384 0.019979 -0.008184 0.008250 6.25071 4.75104 6.76268 0.019979 0.008184 0.008250 12.73773 4.75104 2.56745 -0.019979 0.008184 -0.008250 13.21016 -0.00000 7.66438 -0.023519 -0.000000 0.000904 5.77827 -0.00000 1.66574 0.023519 -0.000000 -0.000904 12.23672 -0.00000 8.93794 0.008301 -0.000000 -0.015614 6.75172 -0.00000 0.39218 -0.008301 -0.000000 0.015614 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1312364063 eV energy without entropy= -689.1312364063 energy(sigma->0) = -689.13123641 d Force = 0.4314159E-02[ 0.355E-02, 0.508E-02] d Energy = 0.4294030E-02 0.201E-04 d Force = 0.1996239E+01[ 0.199E+01, 0.200E+01] d Ewald = 0.1907514E+01 0.887E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004294 1 .order -0.004297 -0.005047 -0.003548 (g-gl).g = 0.200E-01 g.g = 0.195E-01 gl.gl = 0.297E-01 g(Force) = 0.194E-01 g(Stress)= 0.416E-04 ortho = 0.131E-03 gamma = 0.67309 trial = 0.25817 opt step = 0.86946 (harmonic = 0.86946) maximal distance =0.01159379 next E = -689.135440 (d E = -0.00850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2413451E-02 (-0.3718315E+00) number of electron 559.9999996 magnetization augmentation part 35.1187789 magnetization free energy = -0.676765079215E+03 energy without entropy= -0.676765079215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7404257E-02 (-0.8697769E-02) number of electron 559.9999996 magnetization augmentation part 35.1220572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 0.9693 free energy = -0.676772483472E+03 energy without entropy= -0.676772483472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5814819E-03 (-0.1809005E-03) number of electron 559.9999996 magnetization augmentation part 35.1215934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 1.0598 1.8547 free energy = -0.676771901990E+03 energy without entropy= -0.676771901990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1072056E-03 (-0.1219754E-03) number of electron 559.9999996 magnetization augmentation part 35.1208059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 2.2355 1.0075 1.0075 free energy = -0.676771794784E+03 energy without entropy= -0.676771794784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4887748E-05 (-0.1898863E-04) number of electron 559.9999996 magnetization augmentation part 35.1212445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 2.4294 0.8493 1.1075 1.1075 free energy = -0.676771799672E+03 energy without entropy= -0.676771799672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1793014E-05 (-0.4389078E-05) number of electron 559.9999996 magnetization augmentation part 35.1212445 magnetization free energy = -0.676771801465E+03 energy without entropy= -0.676771801465E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46484 -0.00000 3.88224 -0.001911 -0.000000 -0.021910 5.52051 -0.00000 5.45038 0.001911 -0.000000 0.021910 2.89516 -0.00000 8.81914 -0.016208 -0.000000 0.028166 16.09019 -0.00000 0.51348 0.016208 -0.000000 -0.028166 23.04913 4.89378 7.74935 -0.016083 0.006834 -0.003198 15.87514 4.89378 1.30848 0.016083 0.006834 0.003198 5.90568 3.07799 1.44588 0.016083 -0.006834 0.003198 13.07967 3.07799 7.88675 -0.016083 -0.006834 -0.003198 9.49268 -0.00000 4.66631 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.50795 3.98589 4.73501 0.000000 -0.000000 0.000000 14.47741 3.98589 4.59761 0.000000 -0.000000 0.000000 19.74107 3.99763 2.10379 0.006199 0.006896 0.024401 19.18321 3.99763 6.95404 -0.006199 0.006896 -0.024401 9.21375 3.97415 7.09144 -0.006199 -0.006896 -0.024401 9.77161 3.97415 2.24119 0.006199 -0.006896 0.024401 21.36387 5.23357 4.67050 -0.007559 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8.93708 0.017913 -0.000000 -0.052304 6.75432 -0.00000 0.39555 -0.017913 -0.000000 0.052304 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1354141328 eV energy without entropy= -689.1354141328 energy(sigma->0) = -689.13541413 d Force = 0.4053632E-02[-0.292E-03, 0.840E-02] d Energy = 0.4177726E-02-0.124E-03 d Force = 0.4709079E+01[ 0.470E+01, 0.472E+01] d Ewald = 0.4502248E+01 0.207E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1277286E-02 (-0.8501462E-01) number of electron 559.9999997 magnetization augmentation part 35.1194940 magnetization free energy = -0.676773076958E+03 energy without entropy= -0.676773076958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1696014E-02 (-0.2048605E-02) number of electron 559.9999997 magnetization augmentation part 35.1230057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9935 0.9935 free energy = -0.676774772972E+03 energy without entropy= -0.676774772972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1423416E-03 (-0.4668773E-04) number of electron 559.9999997 magnetization augmentation part 35.1241351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 1.0552 1.9048 free energy = -0.676774630631E+03 energy without entropy= -0.676774630631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2777299E-04 (-0.2695005E-04) number of electron 559.9999997 magnetization augmentation part 35.1239546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.2530 1.0206 1.0206 free energy = -0.676774602858E+03 energy without entropy= -0.676774602858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1645851E-05 (-0.4465282E-05) number of electron 559.9999997 magnetization augmentation part 35.1239546 magnetization free energy = -0.676774604504E+03 energy without entropy= -0.676774604504E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5343 2 -35.5343 3 -35.1834 4 -35.1834 5 -35.0514 6 -35.0514 7 -35.0514 8 -35.0514 9 -39.0992 10 -39.2045 11 -39.0334 12 -39.0334 13 -39.0457 14 -39.0457 15 -39.0457 16 -39.0457 17 -95.1127 18 -95.1127 19 -95.1127 20 -95.1127 21 -94.8767 22 -94.8767 23 -94.8767 24 -94.8767 25 -93.8894 26 -93.8894 27 -93.3671 28 -93.3671 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.4271 34 -74.4271 35 -74.4271 36 -74.4271 37 -74.6063 38 -74.6063 39 -74.6063 40 -74.6063 41 -74.5989 42 -74.5989 43 -74.5989 44 -74.5989 45 -74.7740 46 -74.7741 47 -74.7740 48 -74.7741 49 -74.6203 50 -74.6203 51 -74.6203 52 -74.6203 53 -74.5211 54 -74.5211 55 -74.5211 56 -74.5211 57 -74.6755 58 -74.6755 59 -74.6755 60 -74.6755 61 -74.1893 62 -74.1893 63 -74.1893 64 -74.1893 65 -75.1548 66 -75.1548 67 -74.7878 68 -74.7878 69 -75.0788 70 -75.0788 71 -75.0788 72 -75.0788 73 -74.8834 74 -74.8834 75 -74.8834 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----------------------------------------------------------------------------------- 13.46342 -0.00000 3.88232 -0.002350 0.000000 -0.020865 5.52078 -0.00000 5.45132 0.002350 0.000000 0.020865 2.89690 -0.00000 8.82094 -0.018799 0.000000 0.026343 16.08730 -0.00000 0.51270 0.018799 0.000000 -0.026343 23.04627 4.89490 7.75047 -0.013972 0.006718 -0.002611 15.87459 4.89490 1.31046 0.013972 0.006718 0.002611 5.90626 3.07758 1.44681 0.013972 -0.006718 0.002611 13.07794 3.07758 7.88682 -0.013972 -0.006718 -0.002611 9.49210 -0.00000 4.66682 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.50793 3.98624 4.73499 -0.000000 0.000000 0.000000 14.47627 3.98624 4.59864 -0.000000 0.000000 0.000000 19.73934 3.99865 2.10493 -0.000148 -0.003484 0.017909 19.18153 3.99865 6.95600 0.000148 -0.003484 -0.017909 9.21319 3.97383 7.09235 0.000148 0.003484 -0.017909 9.77101 3.97383 2.24128 -0.000148 0.003484 0.017909 21.36146 5.23361 4.67174 0.014687 0.018690 -0.001462 17.55940 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0.047393 20.97285 4.13037 3.76514 -0.008160 -0.003425 0.029950 17.94802 4.13037 5.29580 0.008160 -0.003425 -0.029950 7.97969 3.84212 5.43215 0.008160 0.003425 -0.029950 11.00451 3.84212 3.90149 -0.008160 0.003425 0.029950 20.76442 5.04107 6.00726 -0.006258 -0.004372 0.015685 18.15644 5.04107 3.05367 0.006258 -0.004372 -0.015685 8.18811 2.93141 3.19003 0.006258 0.004372 -0.015685 10.79609 2.93141 6.14361 -0.006258 0.004372 0.015685 20.92307 6.54761 4.08290 -0.043380 0.055943 -0.036299 17.99780 6.54761 4.97803 0.043380 0.055943 0.036299 8.02947 1.42488 5.11438 0.043380 -0.055943 0.036299 10.95474 1.42488 4.21925 -0.043380 -0.055943 -0.036299 20.38433 1.45715 8.82144 -0.001223 -0.003565 0.021750 18.53653 1.45715 0.23949 0.001223 -0.003565 -0.021750 8.56820 6.51533 0.37584 0.001223 0.003565 -0.021750 10.41600 6.51533 8.95780 -0.001223 0.003565 0.021750 21.33201 2.95698 1.17502 0.007435 -0.028687 -0.022299 17.58885 2.95698 7.88591 -0.007435 -0.028687 0.022299 7.62052 5.01550 8.02227 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5.81518 7.63742 0.012723 -0.000196 -0.010039 8.46939 2.15730 7.77377 0.012723 0.000196 -0.010039 10.51481 2.15730 1.55986 -0.012723 0.000196 0.010039 19.81501 2.15332 6.21237 0.004856 -0.000580 -0.015824 19.10586 2.15332 2.84856 -0.004856 -0.000580 0.015824 9.13752 5.81917 2.98491 -0.004856 0.000580 0.015824 9.84668 5.81917 6.34872 0.004856 0.000580 -0.015824 3.60647 2.99671 3.17223 0.040495 -0.014345 0.014792 15.37773 2.99671 6.16140 -0.040495 -0.014345 -0.014792 25.34606 4.97578 6.02505 -0.040495 0.014345 -0.014792 13.57480 4.97578 3.03588 0.040495 0.014345 0.014792 12.25527 -0.00000 7.95497 0.003553 0.000000 0.016796 6.72893 -0.00000 1.37867 -0.003553 0.000000 -0.016796 1.80087 -0.00000 2.05234 -0.037299 0.000000 -0.008270 17.18333 -0.00000 7.28129 0.037299 0.000000 0.008270 0.41911 -0.00000 2.78087 -0.022193 0.000000 0.027561 18.56509 -0.00000 6.55277 0.022193 0.000000 -0.027561 10.92511 -0.00000 7.05734 0.028769 0.000000 -0.066634 8.05909 -0.00000 2.27629 -0.028769 0.000000 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0.020570 0.026473 18.45592 2.04054 3.56720 -0.012533 0.020570 -0.026473 8.48758 5.93194 3.70355 -0.012533 -0.020570 -0.026473 10.49662 5.93194 5.63009 0.012533 -0.020570 0.026473 20.17278 1.67868 7.00328 -0.013348 0.008650 -0.029964 18.74808 1.67868 2.05765 0.013348 0.008650 0.029964 8.77975 6.29381 2.19400 0.013348 -0.008650 0.029964 10.20445 6.29381 7.13964 -0.013348 -0.008650 -0.029964 3.69076 2.01638 3.06630 -0.004646 0.018076 0.017672 15.29344 2.01638 6.26734 0.004646 0.018076 -0.017672 25.26178 5.95611 6.13099 0.004646 -0.018076 -0.017672 13.65909 5.95611 2.92995 -0.004646 -0.018076 0.017672 22.70454 3.22110 2.43145 -0.014572 -0.013998 -0.004241 16.21632 3.22110 6.62949 0.014572 -0.013998 0.004241 6.24799 4.75139 6.76584 0.014572 0.013998 0.004241 12.73621 4.75139 2.56780 -0.014572 0.013998 -0.004241 13.20356 -0.00000 7.66182 -0.009230 0.000000 -0.000005 5.78065 -0.00000 1.67182 0.009230 0.000000 0.000005 12.22897 -0.00000 8.93582 0.019491 0.000000 -0.014382 6.75524 -0.00000 0.39781 -0.019491 0.000000 0.014382 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1394455229 eV energy without entropy= -689.1394455229 energy(sigma->0) = -689.13944552 d Force = 0.3827080E-02[ 0.273E-02, 0.493E-02] d Energy = 0.4031390E-02-0.204E-03 d Force =-0.1982375E+00[-0.200E+00,-0.196E+00] d Ewald = 0.4517406E+00-0.650E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004031 1 .order -0.004022 -0.005153 -0.002891 (g-gl).g = 0.239E-01 g.g = 0.237E-01 gl.gl = 0.195E-01 g(Force) = 0.231E-01 g(Stress)= 0.652E-03 ortho =-0.164E-03 gamma = 1.22764 trial = 0.21891 opt step = 0.49865 (harmonic = 0.49865) maximal distance =0.00857706 next E = -689.141283 (d E = -0.00587) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2252653E-02 (-0.1386806E+00) number of electron 559.9999998 magnetization augmentation part 35.1214666 magnetization free energy = -0.676772350204E+03 energy without entropy= -0.676772350204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2769651E-02 (-0.3344726E-02) number of electron 559.9999998 magnetization augmentation part 35.1259051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 0.9924 free energy = -0.676775119855E+03 energy without entropy= -0.676775119855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2355107E-03 (-0.7507998E-04) number of electron 559.9999998 magnetization augmentation part 35.1272520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 1.0518 1.9169 free energy = -0.676774884344E+03 energy without entropy= -0.676774884344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4660864E-04 (-0.4502423E-04) number of electron 559.9999998 magnetization augmentation part 35.1270037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 2.2551 1.0215 1.0215 free energy = -0.676774837736E+03 energy without entropy= -0.676774837736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2088236E-05 (-0.7584485E-05) number of electron 559.9999998 magnetization augmentation part 35.1270037 magnetization free energy = -0.676774839824E+03 energy without entropy= -0.676774839824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5280 2 -35.5280 3 -35.1821 4 -35.1821 5 -35.0522 6 -35.0522 7 -35.0522 8 -35.0522 9 -39.0950 10 -39.1991 11 -39.0297 12 -39.0297 13 -39.0455 14 -39.0455 15 -39.0455 16 -39.0455 17 -95.1129 18 -95.1129 19 -95.1129 20 -95.1129 21 -94.8710 22 -94.8710 23 -94.8710 24 -94.8710 25 -93.8869 26 -93.8869 27 -93.3640 28 -93.3640 29 -93.2213 30 -93.2213 31 -93.2213 32 -93.2213 33 -74.4255 34 -74.4255 35 -74.4255 36 -74.4255 37 -74.6142 38 -74.6142 39 -74.6142 40 -74.6142 41 -74.6032 42 -74.6032 43 -74.6032 44 -74.6032 45 -74.7661 46 -74.7661 47 -74.7661 48 -74.7661 49 -74.6069 50 -74.6069 51 -74.6069 52 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-.189E-10 -.106E-09 0.566E-10 0.323E-12 0.998E-12 -.711E-13 0.133E-13 -.231E-13 0.338E-13 0.206E-11 0.123E-11 0.204E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46160 -0.00000 3.88241 -0.002891 0.000000 -0.019510 5.52113 -0.00000 5.45252 0.002891 0.000000 0.019510 2.89911 -0.00000 8.82323 -0.022060 0.000000 0.024222 16.08362 -0.00000 0.51170 0.022060 0.000000 -0.024222 23.04263 4.89634 7.75190 -0.011364 0.006486 -0.001861 15.87389 4.89634 1.31300 0.011364 0.006486 0.001861 5.90700 3.07706 1.44801 0.011364 -0.006486 0.001861 13.07573 3.07706 7.88692 -0.011364 -0.006486 -0.001861 9.49137 -0.00000 4.66746 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.50792 3.98670 4.73497 -0.000000 0.000000 -0.000000 14.47481 3.98670 4.59996 -0.000000 0.000000 -0.000000 19.73713 3.99996 2.10640 -0.008196 -0.017029 0.009399 19.17938 3.99996 6.95850 0.008196 -0.017029 -0.009399 9.21249 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-0.00000 7.66069 0.003909 0.000000 -0.002278 5.78177 -0.00000 1.67424 -0.003909 0.000000 0.002278 12.22633 -0.00000 8.93422 0.021452 0.000000 0.033999 6.75640 -0.00000 0.40071 -0.021452 0.000000 -0.033999 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1412281454 eV energy without entropy= -689.1412281454 energy(sigma->0) = -689.14122815 d Force = 0.1660999E-02[-0.165E-03, 0.349E-02] d Energy = 0.1782623E-02-0.122E-03 d Force =-0.2596508E+00[-0.263E+00,-0.256E+00] d Ewald = 0.5716947E+00-0.831E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1215708E-02 (-0.4871279E-01) number of electron 559.9999998 magnetization augmentation part 35.1244495 magnetization free energy = -0.676776053444E+03 energy without entropy= -0.676776053444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9390587E-03 (-0.1164147E-02) number of electron 559.9999998 magnetization augmentation part 35.1268424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.676776992502E+03 energy without entropy= -0.676776992502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8256641E-04 (-0.2875401E-04) number of electron 559.9999998 magnetization augmentation part 35.1271020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 1.0037 2.0265 free energy = -0.676776909936E+03 energy without entropy= -0.676776909936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1527694E-04 (-0.2015465E-04) number of electron 559.9999998 magnetization augmentation part 35.1266787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 2.3301 0.9501 0.9501 free energy = -0.676776894659E+03 energy without entropy= -0.676776894659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1595763E-06 (-0.3360451E-05) number of electron 559.9999998 magnetization augmentation part 35.1266787 magnetization free energy = -0.676776894819E+03 energy without entropy= -0.676776894819E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5268 2 -35.5268 3 -35.1811 4 -35.1811 5 -35.0513 6 -35.0513 7 -35.0513 8 -35.0513 9 -39.0926 10 -39.2003 11 -39.0294 12 -39.0294 13 -39.0448 14 -39.0448 15 -39.0448 16 -39.0448 17 -95.1154 18 -95.1154 19 -95.1154 20 -95.1154 21 -94.8672 22 -94.8672 23 -94.8672 24 -94.8672 25 -93.8838 26 -93.8838 27 -93.3662 28 -93.3662 29 -93.2210 30 -93.2210 31 -93.2210 32 -93.2210 33 -74.4267 34 -74.4267 35 -74.4267 36 -74.4267 37 -74.6135 38 -74.6135 39 -74.6135 40 -74.6135 41 -74.6007 42 -74.6007 43 -74.6007 44 -74.6007 45 -74.7682 46 -74.7682 47 -74.7682 48 -74.7682 49 -74.6062 50 -74.6062 51 -74.6062 52 -74.6062 53 -74.5107 54 -74.5107 55 -74.5107 56 -74.5107 57 -74.6763 58 -74.6763 59 -74.6763 60 -74.6763 61 -74.1890 62 -74.1890 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46109 -0.00000 3.88212 -0.002141 0.000000 -0.019397 5.52160 -0.00000 5.45316 0.002141 0.000000 0.019397 2.90021 -0.00000 8.82430 -0.020911 0.000000 0.023961 16.08247 -0.00000 0.51098 0.020911 0.000000 -0.023961 23.04138 4.89740 7.75244 -0.009984 0.006128 0.000221 15.87422 4.89740 1.31448 0.009984 0.006128 -0.000221 5.90777 3.07681 1.44866 0.009984 -0.006128 -0.000221 13.07492 3.07681 7.88662 -0.009984 -0.006128 0.000221 9.49134 -0.00000 4.66764 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.50812 3.98710 4.73473 0.000000 0.000000 -0.000000 14.47457 3.98710 4.60055 0.000000 0.000000 -0.000000 19.73653 4.00061 2.10740 -0.009434 -0.020591 0.006084 19.17907 4.00061 6.95953 0.009434 -0.020591 -0.006084 9.21261 3.97359 7.09371 0.009434 0.020591 -0.006084 9.77008 3.97359 2.24158 -0.009434 0.020591 0.006084 21.35807 5.23482 4.67399 0.014675 0.059074 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0.025494 6.75698 -0.00000 0.40187 -0.021440 0.000000 -0.025494 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1442972624 eV energy without entropy= -689.1442972624 energy(sigma->0) = -689.14429726 d Force = 0.2955139E-02[ 0.248E-02, 0.343E-02] d Energy = 0.3069117E-02-0.114E-03 d Force = 0.4666176E+00[ 0.466E+00, 0.467E+00] d Ewald = 0.8267254E+00-0.360E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003069 1 .order -0.003073 -0.003551 -0.002595 (g-gl).g = 0.131E-01 g.g = 0.130E-01 gl.gl = 0.237E-01 g(Force) = 0.128E-01 g(Stress)= 0.229E-03 ortho =-0.235E-03 gamma = 0.55084 trial = 0.27486 opt step = 1.02134 (harmonic = 1.02134) maximal distance =0.01010350 next E = -689.147826 (d E = -0.00660) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5274144E-02 (-0.3592418E+00) number of electron 559.9999998 magnetization augmentation part 35.1209987 magnetization free energy = -0.676771620515E+03 energy without entropy= -0.676771620515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6874259E-02 (-0.8538807E-02) number of electron 559.9999998 magnetization augmentation part 35.1278287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 0.9150 free energy = -0.676778494775E+03 energy without entropy= -0.676778494775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6344714E-03 (-0.2094550E-03) number of electron 559.9999998 magnetization augmentation part 35.1283400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 0.9997 2.0463 free energy = -0.676777860303E+03 energy without entropy= -0.676777860303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1283350E-03 (-0.1530616E-03) number of electron 559.9999998 magnetization augmentation part 35.1271042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 2.3282 0.9495 0.9495 free energy = -0.676777731968E+03 energy without entropy= -0.676777731968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3638117E-05 (-0.2561223E-04) number of electron 559.9999998 magnetization augmentation part 35.1271999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.5169 1.0578 1.0578 0.7954 free energy = -0.676777728330E+03 energy without entropy= -0.676777728330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1245266E-05 (-0.6340790E-05) number of electron 559.9999998 magnetization augmentation part 35.1271999 magnetization free energy = -0.676777729575E+03 energy without entropy= -0.676777729575E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5253 2 -35.5253 3 -35.1793 4 -35.1793 5 -35.0479 6 -35.0479 7 -35.0479 8 -35.0479 9 -39.0866 10 -39.2056 11 -39.0287 12 -39.0287 13 -39.0432 14 -39.0432 15 -39.0432 16 -39.0432 17 -95.1216 18 -95.1216 19 -95.1216 20 -95.1216 21 -94.8572 22 -94.8572 23 -94.8572 24 -94.8572 25 -93.8756 26 -93.8756 27 -93.3719 28 -93.3719 29 -93.2201 30 -93.2201 31 -93.2201 32 -93.2201 33 -74.4279 34 -74.4279 35 -74.4279 36 -74.4279 37 -74.6119 38 -74.6119 39 -74.6119 40 -74.6119 41 -74.5933 42 -74.5933 43 -74.5933 44 -74.5933 45 -74.7755 46 -74.7756 47 -74.7755 48 -74.7756 49 -74.6041 50 -74.6041 51 -74.6041 52 -74.6041 53 -74.4970 54 -74.4970 55 -74.4970 56 -74.4970 57 -74.6913 58 -74.6913 59 -74.6913 60 -74.6913 61 -74.1772 62 -74.1772 63 -74.1772 64 -74.1772 65 -75.1528 66 -75.1528 67 -74.7935 68 -74.7935 69 -75.0798 70 -75.0798 71 -75.0798 72 -75.0798 73 -74.8780 74 -74.8780 75 -74.8780 76 -74.8780 77 -75.2476 78 -75.2476 79 -75.2476 80 -75.2476 81 -75.1106 82 -75.1106 83 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1478559664 eV energy without entropy= -689.1478559664 energy(sigma->0) = -689.14785597 d Force = 0.3203873E-02[-0.315E-03, 0.672E-02] d Energy = 0.3558704E-02-0.355E-03 d Force = 0.1258216E+01[ 0.125E+01, 0.126E+01] d Ewald = 0.2242933E+01-0.985E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1423777E-02 (-0.3130757E-01) number of electron 559.9999998 magnetization augmentation part 35.1251106 magnetization free energy = -0.676779152107E+03 energy without entropy= -0.676779152107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6167532E-03 (-0.7694031E-03) number of electron 559.9999998 magnetization augmentation part 35.1266336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.676779768861E+03 energy without entropy= -0.676779768861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4825224E-04 (-0.1943438E-04) number of electron 559.9999998 magnetization augmentation part 35.1264747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 1.0808 1.6736 free energy = -0.676779720608E+03 energy without entropy= -0.676779720608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9694908E-05 (-0.1088946E-04) number of electron 559.9999998 magnetization augmentation part 35.1261195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.1242 0.9881 0.9881 free energy = -0.676779710913E+03 energy without entropy= -0.676779710913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5560287E-07 (-0.1387910E-05) number of electron 559.9999998 magnetization augmentation part 35.1261195 magnetization free energy = -0.676779710969E+03 energy without entropy= -0.676779710969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5245 2 -35.5245 3 -35.1784 4 -35.1784 5 -35.0467 6 -35.0467 7 -35.0467 8 -35.0467 9 -39.0855 10 -39.2050 11 -39.0287 12 -39.0287 13 -39.0433 14 -39.0433 15 -39.0433 16 -39.0433 17 -95.1209 18 -95.1209 19 -95.1209 20 -95.1209 21 -94.8579 22 -94.8579 23 -94.8579 24 -94.8579 25 -93.8745 26 -93.8745 27 -93.3701 28 -93.3701 29 -93.2203 30 -93.2203 31 -93.2203 32 -93.2203 33 -74.4249 34 -74.4249 35 -74.4249 36 -74.4249 37 -74.6105 38 -74.6105 39 -74.6105 40 -74.6105 41 -74.5955 42 -74.5955 43 -74.5955 44 -74.5955 45 -74.7761 46 -74.7761 47 -74.7761 48 -74.7761 49 -74.6055 50 -74.6055 51 -74.6055 52 -74.6055 53 -74.5002 54 -74.5002 55 -74.5002 56 -74.5002 57 -74.6889 58 -74.6889 59 -74.6889 60 -74.6889 61 -74.1759 62 -74.1759 63 -74.1759 64 -74.1759 65 -75.1536 66 -75.1536 67 -74.7948 68 -74.7948 69 -75.0808 70 -75.0808 71 -75.0808 72 -75.0808 73 -74.8764 74 -74.8764 75 -74.8764 76 -74.8764 77 -75.2483 78 -75.2483 79 -75.2483 80 -75.2483 81 -75.1106 82 -75.1106 83 -75.1106 84 -75.1106 85 -75.0289 86 -75.0289 87 -38.6837 88 -38.6837 89 -39.0546 90 -39.0546 91 -37.9440 92 -37.9440 93 -38.8960 94 -38.8960 95 -38.2376 96 -38.2376 97 -38.2376 98 -38.2376 99 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5.29403 9.11677 -0.080230 0.005539 -0.008415 13.36551 5.29403 -0.04252 0.080230 0.005539 0.008415 0.81382 -0.00000 1.90874 -0.043188 -0.000000 -0.036836 18.16947 -0.00000 7.42777 0.043188 -0.000000 0.036836 10.01313 -0.00000 6.63791 -0.059833 -0.000000 -0.026835 8.97016 -0.00000 2.69859 0.059833 -0.000000 0.026835 3.64108 2.69765 6.08507 -0.056015 -0.062132 -0.009499 15.34222 2.69765 3.25143 0.056015 -0.062132 0.009499 25.30748 5.27955 3.12031 0.056015 0.062132 0.009499 13.60634 5.27955 5.95395 -0.056015 0.062132 -0.009499 20.47457 5.81776 1.42991 -0.029983 0.004309 0.004803 18.43926 5.81776 7.64435 0.029983 0.004309 -0.004803 8.47399 2.15945 7.77547 0.029983 -0.004309 -0.004803 10.50930 2.15945 1.56103 -0.029983 -0.004309 0.004803 19.81627 2.15885 6.21493 0.022141 -0.003149 0.006912 19.09755 2.15885 2.85933 -0.022141 -0.003149 -0.006912 9.13228 5.81836 2.99045 -0.022141 0.003149 -0.006912 9.85101 5.81836 6.34605 0.022141 0.003149 0.006912 3.61017 2.99891 3.17192 0.005223 0.010006 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3.50198 -0.055520 0.050232 -0.041119 25.85799 6.06850 3.37085 -0.055520 -0.050232 -0.041119 13.05583 6.06850 5.70340 0.055520 -0.050232 0.041119 21.35188 5.75741 0.97938 0.006632 0.009776 0.019749 17.56195 5.75741 8.09487 -0.006632 0.009776 -0.019749 7.59668 2.21980 8.22600 -0.006632 -0.009776 -0.019749 11.38661 2.21980 1.11051 0.006632 -0.009776 0.019749 20.68172 6.26477 2.28638 0.002801 -0.019578 0.017940 18.23210 6.26477 6.78788 -0.002801 -0.019578 -0.017940 8.26684 1.71243 6.91900 -0.002801 0.019578 -0.017940 10.71646 1.71243 2.41750 0.002801 0.019578 0.017940 20.47287 2.05293 5.50167 0.005643 0.027783 -0.003419 18.44095 2.05293 3.57259 -0.005643 0.027783 0.003419 8.47569 5.92428 3.70371 -0.005643 -0.027783 0.003419 10.50761 5.92428 5.63279 0.005643 -0.027783 -0.003419 20.17488 1.68188 7.00355 -0.027334 0.007250 -0.014975 18.73895 1.68188 2.07070 0.027334 0.007250 0.014975 8.77368 6.29532 2.20183 0.027334 -0.007250 0.014975 10.20961 6.29532 7.13468 -0.027334 -0.007250 -0.014975 3.69005 2.01813 3.07241 0.004307 -0.009260 0.012375 15.29324 2.01813 6.26409 -0.004307 -0.009260 -0.012375 25.25851 5.95907 6.13297 -0.004307 0.009260 -0.012375 13.65532 5.95907 2.94128 0.004307 0.009260 0.012375 22.70256 3.22246 2.43869 0.001632 -0.015556 0.004249 16.21126 3.22246 6.63556 -0.001632 -0.015556 -0.004249 6.24600 4.75474 6.76669 -0.001632 0.015556 -0.004249 12.73730 4.75474 2.56982 0.001632 0.015556 0.004249 13.19794 -0.00000 7.65631 0.017997 -0.000000 -0.006334 5.78535 -0.00000 1.68020 -0.017997 -0.000000 0.006334 12.22415 -0.00000 8.93049 0.020614 -0.000000 -0.001331 6.75914 -0.00000 0.40601 -0.020614 -0.000000 0.001331 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1505431513 eV energy without entropy= -689.1505431513 energy(sigma->0) = -689.15054315 d Force = 0.2538338E-02[ 0.231E-02, 0.276E-02] d Energy = 0.2687185E-02-0.149E-03 d Force = 0.9326368E+00[ 0.933E+00, 0.932E+00] d Ewald = 0.1058425E+01-0.126E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002687 1 .order -0.002675 -0.002905 -0.002446 (g-gl).g = 0.226E-01 g.g = 0.229E-01 gl.gl = 0.130E-01 g(Force) = 0.225E-01 g(Stress)= 0.401E-03 ortho =-0.320E-05 gamma = 1.73121 trial = 0.12687 opt step = 0.50749 (harmonic = 0.80399) maximal distance =0.00900506 next E = -689.157059 (d E = -0.00920) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1797345E-02 (-0.2808242E+00) number of electron 560.0000000 magnetization augmentation part 35.1204942 magnetization free energy = -0.676777913569E+03 energy without entropy= -0.676777913569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5477141E-02 (-0.6855843E-02) number of electron 560.0000000 magnetization augmentation part 35.1252814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.676783390710E+03 energy without entropy= -0.676783390710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4629948E-03 (-0.1692877E-03) number of electron 560.0000000 magnetization augmentation part 35.1245924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 1.0788 1.6672 free energy = -0.676782927715E+03 energy without entropy= -0.676782927715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1030435E-03 (-0.1013275E-03) number of electron 560.0000000 magnetization augmentation part 35.1234305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.1160 0.9952 0.9952 free energy = -0.676782824671E+03 energy without entropy= -0.676782824671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.1463821E-05 (-0.1499166E-04) number of electron 560.0000000 magnetization augmentation part 35.1236834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.4229 1.0783 1.0783 0.8375 free energy = -0.676782823207E+03 energy without entropy= -0.676782823207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4529385E-05 (-0.3193141E-05) number of electron 560.0000000 magnetization augmentation part 35.1236834 magnetization free energy = -0.676782827737E+03 energy without entropy= -0.676782827737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5208 2 -35.5208 3 -35.1774 4 -35.1774 5 -35.0440 6 -35.0440 7 -35.0440 8 -35.0440 9 -39.0801 10 -39.2053 11 -39.0273 12 -39.0273 13 -39.0444 14 -39.0444 15 -39.0444 16 -39.0444 17 -95.1202 18 -95.1202 19 -95.1202 20 -95.1202 21 -94.8596 22 -94.8596 23 -94.8596 24 -94.8596 25 -93.8712 26 -93.8712 27 -93.3650 28 -93.3650 29 -93.2211 30 -93.2211 31 -93.2211 32 -93.2211 33 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2.00000 234 -1.6239 2.00000 235 -1.5252 2.00000 236 -1.5046 2.00000 237 -1.4159 2.00000 238 -1.4110 2.00000 239 -1.3828 2.00000 240 -1.3397 2.00000 241 -1.3060 2.00000 242 -1.3046 2.00000 243 -1.3019 2.00000 244 -1.2987 2.00000 245 -1.2776 2.00000 246 -1.2271 2.00000 247 -1.2231 2.00000 248 -1.2006 2.00000 249 -1.2000 2.00000 250 -1.1557 2.00000 251 -1.1395 2.00000 252 -1.1161 2.00000 253 -1.1030 2.00000 254 -1.0790 2.00000 255 -1.0737 2.00000 256 -1.0672 2.00000 257 -1.0449 2.00000 258 -1.0389 2.00000 259 -1.0266 2.00000 260 -1.0240 2.00000 261 -0.9918 2.00000 262 -0.9778 2.00000 263 -0.9756 2.00000 264 -0.9667 2.00000 265 -0.9583 2.00000 266 -0.9555 2.00000 267 -0.9056 2.00000 268 -0.8853 2.00000 269 -0.8674 2.00000 270 -0.8548 2.00000 271 -0.8158 2.00000 272 -0.8042 2.00000 273 -0.8001 2.00000 274 -0.8000 2.00000 275 -0.7216 2.00000 276 -0.7127 2.00000 277 -0.6994 2.00000 278 -0.6851 2.00000 279 -0.4779 2.00000 280 -0.4697 2.00000 281 4.4731 0.00000 282 5.6181 0.00000 283 5.7907 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3.22264 2.44235 -0.025284 -0.002433 -0.007883 16.21091 3.22264 6.63736 0.025284 -0.002433 0.007883 6.24566 4.75698 6.76615 0.025284 0.002433 0.007883 12.73980 4.75698 2.57114 -0.025284 0.002433 -0.007883 13.19796 -0.00000 7.65378 0.012161 0.000000 -0.005447 5.78750 -0.00000 1.68351 -0.012161 0.000000 0.005447 12.22460 -0.00000 8.92833 0.017957 0.000000 -0.011923 6.76086 -0.00000 0.40895 -0.017957 0.000000 0.011923 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1557493562 eV energy without entropy= -689.1557493562 energy(sigma->0) = -689.15574936 d Force = 0.4889684E-02[ 0.284E-02, 0.694E-02] d Energy = 0.5206205E-02-0.317E-03 d Force = 0.2803449E+01[ 0.281E+01, 0.280E+01] d Ewald = 0.3185633E+01-0.382E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2611281E-01 (-0.1123571E+01) number of electron 560.0000005 magnetization augmentation part 35.1127674 magnetization free energy = -0.676756710402E+03 energy without entropy= -0.676756710402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2190560E-01 (-0.2747639E-01) number of electron 560.0000005 magnetization augmentation part 35.1225343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 0.9390 free energy = -0.676778616003E+03 energy without entropy= -0.676778616003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1840879E-02 (-0.6833354E-03) number of electron 560.0000005 magnetization augmentation part 35.1204503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 1.0886 1.6418 free energy = -0.676776775125E+03 energy without entropy= -0.676776775125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4303934E-03 (-0.4004983E-03) number of electron 560.0000005 magnetization augmentation part 35.1178933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.1224 0.9927 0.9927 free energy = -0.676776344731E+03 energy without entropy= -0.676776344731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.6428891E-05 (-0.5939843E-04) number of electron 560.0000005 magnetization augmentation part 35.1183303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 2.4275 1.0753 1.0753 0.8417 free energy = -0.676776338302E+03 energy without entropy= -0.676776338302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1648677E-04 (-0.1290696E-04) number of electron 560.0000005 magnetization augmentation part 35.1183291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.5637 1.2047 1.2047 0.8908 0.8908 free energy = -0.676776354789E+03 energy without entropy= -0.676776354789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2204724E-05 (-0.1054240E-05) number of electron 560.0000005 magnetization augmentation part 35.1183291 magnetization free energy = -0.676776352584E+03 energy without entropy= -0.676776352584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5131 2 -35.5131 3 -35.1755 4 -35.1755 5 -35.0386 6 -35.0386 7 -35.0386 8 -35.0386 9 -39.0695 10 -39.2067 11 -39.0245 12 -39.0245 13 -39.0463 14 -39.0463 15 -39.0463 16 -39.0463 17 -95.1187 18 -95.1187 19 -95.1187 20 -95.1187 21 -94.8627 22 -94.8627 23 -94.8627 24 -94.8627 25 -93.8646 26 -93.8646 27 -93.3549 28 -93.3549 29 -93.2227 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=-0.2423713E-02-0.908E-04 d Force = 0.5633335E+01[ 0.565E+01, 0.561E+01] d Ewald = 0.6418577E+01-0.785E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2077668E-02 (-0.4750866E+00) number of electron 560.0000001 magnetization augmentation part 35.1275411 magnetization free energy = -0.676774277122E+03 energy without entropy= -0.676774277122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9179442E-02 (-0.1149173E-01) number of electron 560.0000001 magnetization augmentation part 35.1215166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 0.9586 free energy = -0.676783456564E+03 energy without entropy= -0.676783456564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7922091E-03 (-0.2900783E-03) number of electron 560.0000001 magnetization augmentation part 35.1212261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 1.0812 1.6607 free energy = -0.676782664354E+03 energy without entropy= -0.676782664354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1760562E-03 (-0.1640465E-03) number of electron 560.0000001 magnetization augmentation part 35.1223477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.1112 0.9947 0.9947 free energy = -0.676782488298E+03 energy without entropy= -0.676782488298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.5642061E-05 (-0.2390995E-04) number of electron 560.0000001 magnetization augmentation part 35.1219467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.3986 1.0821 1.0821 0.8316 free energy = -0.676782482656E+03 energy without entropy= -0.676782482656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5523390E-05 (-0.5243510E-05) number of electron 560.0000001 magnetization augmentation part 35.1219467 magnetization free energy = -0.676782488180E+03 energy without entropy= -0.676782488180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.710 0.094 0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.094 -2.123 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.792 -0.000 -0.000 -16.544 -0.000 -0.000 -0.000 -0.001 -0.000 -16.794 0.001 -0.000 -16.546 0.001 -0.001 -0.002 -0.000 0.001 -16.793 -0.000 0.001 -16.545 0.000 0.000 -16.544 -0.000 -0.000 -16.292 -0.000 -0.000 -0.000 -0.001 -0.000 -16.546 0.001 -0.000 -16.294 0.001 -0.001 -0.002 -0.000 0.001 -16.545 -0.000 0.001 -16.293 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.026 0.000 0.008 0.026 0.000 0.000 0.001 -0.000 0.000 -0.006 0.207 0.000 0.052 0.021 0.000 -0.047 -0.007 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.255 0.000 0.000 -1.244 0.000 0.000 0.031 0.002 0.000 0.000 0.000 -0.008 0.052 0.000 3.080 -0.022 0.000 -1.099 0.025 0.000 0.000 0.026 -0.014 -0.004 -0.026 0.021 0.000 -0.022 3.196 0.000 0.025 -1.200 0.000 0.000 -0.019 -0.011 -0.005 0.000 0.000 -1.244 0.000 0.000 1.244 0.000 0.000 -0.024 -0.003 0.000 0.000 0.000 0.008 -0.047 0.000 -1.099 0.025 0.000 1.128 -0.028 0.000 0.000 -0.022 0.014 0.004 0.026 -0.007 0.000 0.025 -1.200 0.000 -0.028 1.216 0.000 0.000 0.015 0.010 0.007 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.003 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.026 -0.019 0.000 -0.022 0.015 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.001 0.000 -0.014 -0.011 0.000 0.014 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.004 -0.005 0.000 0.004 0.007 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2924334 Edisp (eV): -12.37436 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.08639 1133.08639 1133.08639 Ewald -5240.02399 -8284.13656 -7103.91183 0.00000 0.00000 392.01115 Hartree 5977.53400 3944.79198 4428.51818 -0.00000 0.00004 273.23091 E(xc) -2508.49035 -2513.30121 -2509.35816 0.00012 0.00001 1.17304 Local -8995.04249 -4140.22492 -5576.18659 0.00113 -0.00007 -646.96672 n-local -685.82634 -695.29787 -684.58684 0.00285 -0.00113 -2.42914 augment 157.41839 171.24588 155.81026 -0.00118 0.00020 -0.43030 Kinetic 10174.78493 10399.15415 10170.44224 0.06671 0.00018 -17.12014 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98454 -15.02803 -13.80008 -0.00000 0.00000 0.46195 ------------------------------------------------------------------------------------- Total -0.54402 0.28980 0.01356 0.00000 0.00000 -0.06924 in kB -0.57196 0.30469 0.01426 0.00000 0.00000 -0.07280 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1523.92 direct lattice vectors reciprocal lattice vectors 19.930471803 0.000000000 -0.254317552 0.050237481 -0.062646397 0.004941433 9.965235902 7.981304971 -0.127158776 0.000000000 0.125292794 0.000000000 -0.943498329 0.000000000 9.592152447 0.001331951 0.000000000 0.104382900 length of vectors 19.932094313 12.768058779 9.638442699 0.080453672 0.125292794 0.104391398 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.76206 -0.00000 0.41101 -0.015932 -0.000000 0.018721 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1568455568 eV energy without entropy= -689.1568455568 energy(sigma->0) = -689.15684556 d Force = 0.3399456E-02[-0.161E-03, 0.696E-02] d Energy = 0.3519913E-02-0.120E-03 d Force =-0.3678442E+01[-0.367E+01,-0.369E+01] d Ewald =-0.4187966E+01 0.510E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4718618E-03 (-0.1307344E+00) number of electron 560.0000005 magnetization augmentation part 35.1201175 magnetization free energy = -0.676782954518E+03 energy without entropy= -0.676782954518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2517112E-02 (-0.3133624E-02) number of electron 560.0000005 magnetization augmentation part 35.1231495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.676785471630E+03 energy without entropy= -0.676785471630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2588358E-03 (-0.7554925E-04) number of electron 560.0000005 magnetization augmentation part 35.1233093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 1.0325 1.9659 free energy = -0.676785212794E+03 energy without entropy= -0.676785212794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6191641E-04 (-0.5179344E-04) number of electron 560.0000005 magnetization augmentation part 35.1228480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 2.3003 0.9848 0.9848 free energy = -0.676785150877E+03 energy without entropy= -0.676785150877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1124790E-06 (-0.9110530E-05) number of electron 560.0000005 magnetization augmentation part 35.1228480 magnetization free energy = -0.676785150990E+03 energy without entropy= -0.676785150990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2924584 Edisp (eV): -12.37537 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.16420 1133.16420 1133.16420 Ewald -5237.34578 -8279.81702 -7111.43514 0.00000 -0.00000 392.24684 Hartree 5977.04691 3947.91069 4425.55441 -0.00000 0.00004 272.59953 E(xc) -2508.49923 -2513.31211 -2509.39854 0.00012 0.00001 1.17580 Local -8996.84902 -4147.53611 -5566.35770 0.00113 -0.00007 -646.63974 n-local -685.66388 -695.30427 -684.83223 0.00297 -0.00121 -2.31518 augment 157.41666 171.23997 155.82808 -0.00110 0.00015 -0.41607 Kinetic 10174.32457 10399.07515 10171.33506 0.06673 0.00017 -17.11918 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98227 -15.01824 -13.79484 -0.00000 0.00000 0.46419 ------------------------------------------------------------------------------------- Total -0.38783 0.40227 0.06329 0.00000 0.00000 -0.00379 in kB -0.40778 0.42296 0.06654 0.00000 0.00000 -0.00399 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1523.82 direct lattice vectors reciprocal lattice vectors 19.929424003 0.000000000 -0.251733300 0.050239415 -0.062633648 0.004936153 9.964712002 7.982929526 -0.125866650 0.000000000 0.125267297 0.000000000 -0.942233578 0.000000000 9.589910971 0.001318775 0.000000000 0.104405828 length of vectors 19.931013791 12.768652690 9.636088239 0.080444629 0.125267297 0.104414156 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.231E-06 0.541E+02 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1605170916 eV energy without entropy= -689.1605170916 energy(sigma->0) = -689.16051709 d Force = 0.3636222E-02[ 0.226E-02, 0.501E-02] d Energy = 0.3671535E-02-0.353E-04 d Force = 0.2714063E+00[ 0.266E+00, 0.276E+00] d Ewald = 0.5254431E+00-0.254E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003672 1 .order -0.003713 -0.005076 -0.002350 (g-gl).g = 0.198E-01 g.g = 0.194E-01 gl.gl = 0.229E-01 g(Force) = 0.193E-01 g(Stress)= 0.145E-03 ortho = 0.455E-03 gamma = 0.86446 trial = 0.25618 opt step = 0.52809 (harmonic = 0.47711) maximal distance =0.00922370 next E = -689.161715 (d E = -0.00487) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2654848E-02 (-0.1474926E+00) number of electron 560.0000008 magnetization augmentation part 35.1209890 magnetization free energy = -0.676782496029E+03 energy without entropy= -0.676782496029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2911430E-02 (-0.3570668E-02) number of electron 560.0000008 magnetization augmentation part 35.1241593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9667 0.9667 free energy = -0.676785407459E+03 energy without entropy= -0.676785407459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2749413E-03 (-0.8267342E-04) number of electron 560.0000008 magnetization augmentation part 35.1242602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 1.0273 1.9957 free energy = -0.676785132518E+03 energy without entropy= -0.676785132518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6262057E-04 (-0.5692744E-04) number of electron 560.0000008 magnetization augmentation part 35.1237316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 2.3174 0.9868 0.9868 free energy = -0.676785069897E+03 energy without entropy= -0.676785069897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2740417E-06 (-0.1016834E-04) number of electron 560.0000008 magnetization augmentation part 35.1236627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.4574 0.8252 1.0828 1.0828 free energy = -0.676785070171E+03 energy without entropy= -0.676785070171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.1934241E-06 (-0.1919271E-05) number of electron 560.0000008 magnetization augmentation part 35.1236627 magnetization free energy = -0.676785070365E+03 energy without entropy= -0.676785070365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5164 2 -35.5164 3 -35.1748 4 -35.1748 5 -35.0471 6 -35.0471 7 -35.0471 8 -35.0471 9 -39.0700 10 -39.1845 11 -39.0334 12 -39.0334 13 -39.0420 14 -39.0420 15 -39.0420 16 -39.0420 17 -95.1095 18 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0.015979 -0.016245 0.010742 15.29668 2.02054 6.25868 -0.015979 -0.016245 -0.010742 25.26083 5.96412 6.13419 -0.015979 0.016245 -0.010742 13.65490 5.96412 2.95536 0.015979 0.016245 0.010742 22.70619 3.22332 2.44856 0.003911 -0.004193 0.012568 16.20954 3.22332 6.64099 -0.003911 -0.004193 -0.012568 6.24539 4.76133 6.76549 -0.003911 0.004193 -0.012568 12.74203 4.76133 2.57306 0.003911 0.004193 0.012568 13.19670 -0.00000 7.64869 0.033375 -0.000000 -0.009574 5.79072 -0.00000 1.68985 -0.033375 -0.000000 0.009574 12.22443 -0.00000 8.92362 0.016086 -0.000000 0.009545 6.76300 -0.00000 0.41492 -0.016086 -0.000000 -0.009545 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1614920768 eV energy without entropy= -689.1614920768 energy(sigma->0) = -689.16149208 d Force = 0.8692398E-03[-0.664E-03, 0.240E-02] d Energy = 0.9749851E-03-0.106E-03 d Force = 0.2771926E+00[ 0.272E+00, 0.283E+00] d Ewald = 0.5505809E+00-0.273E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7277689E-03 (-0.1161289E+00) number of electron 560.0000010 magnetization augmentation part 35.1225469 magnetization free energy = -0.676785797940E+03 energy without entropy= -0.676785797940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2219149E-02 (-0.2630028E-02) number of electron 560.0000010 magnetization augmentation part 35.1232835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 0.9254 free energy = -0.676788017089E+03 energy without entropy= -0.676788017089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1746344E-03 (-0.5202010E-04) number of electron 560.0000010 magnetization augmentation part 35.1235570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 1.0145 1.9393 free energy = -0.676787842454E+03 energy without entropy= -0.676787842454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5008749E-04 (-0.4221932E-04) number of electron 560.0000010 magnetization augmentation part 35.1233007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 2.1928 0.9607 0.9607 free energy = -0.676787792367E+03 energy without entropy= -0.676787792367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8685965E-06 (-0.6951779E-05) number of electron 560.0000010 magnetization augmentation part 35.1233007 magnetization free energy = -0.676787791498E+03 energy without entropy= -0.676787791498E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5129 2 -35.5129 3 -35.1720 4 -35.1720 5 -35.0452 6 -35.0452 7 -35.0452 8 -35.0452 9 -39.0692 10 -39.1905 11 -39.0331 12 -39.0331 13 -39.0437 14 -39.0437 15 -39.0437 16 -39.0437 17 -95.1079 18 -95.1079 19 -95.1079 20 -95.1079 21 -94.8677 22 -94.8677 23 -94.8677 24 -94.8677 25 -93.8615 26 -93.8615 27 -93.3594 28 -93.3594 29 -93.2222 30 -93.2222 31 -93.2222 32 -93.2222 33 -74.4274 34 -74.4274 35 -74.4274 36 -74.4274 37 -74.5902 38 -74.5902 39 -74.5902 40 -74.5902 41 -74.5851 42 -74.5851 43 -74.5851 44 -74.5851 45 -74.7831 46 -74.7831 47 -74.7831 48 -74.7831 49 -74.6038 50 -74.6038 51 -74.6038 52 -74.6038 53 -74.5033 54 -74.5033 55 -74.5033 56 -74.5033 57 -74.6816 58 -74.6816 59 -74.6816 60 -74.6816 61 -74.1892 62 -74.1892 63 -74.1892 64 -74.1892 65 -75.1573 66 -75.1573 67 -74.8093 68 -74.8093 69 -75.0909 70 -75.0909 71 -75.0909 72 -75.0909 73 -74.8580 74 -74.8580 75 -74.8580 76 -74.8580 77 -75.2585 78 -75.2585 79 -75.2585 80 -75.2585 81 -75.1101 82 -75.1101 83 -75.1101 84 -75.1101 85 -75.0521 86 -75.0521 87 -38.6838 88 -38.6838 89 -39.0456 90 -39.0456 91 -37.9437 92 -37.9437 93 -38.9096 94 -38.9096 95 -38.2599 96 -38.2599 97 -38.2599 98 -38.2599 99 -38.5574 100 -38.5574 101 -38.5574 102 -38.5574 103 -38.2617 104 -38.2617 105 -38.2617 106 -38.2617 107 -38.5010 108 -38.5010 109 -38.5010 110 -38.5010 111 -39.0268 112 -39.0268 113 -39.0268 114 -39.0268 115 -38.7158 116 -38.7157 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0.134E+02 0.321E-12 -.883E+02 -.431E+00 0.000E+00 0.815E+01 0.231E-03 0.286E-07 -.136E-03 ----------------------------------------------------------------------------------------------- -.233E-09 -.170E-10 0.437E-09 0.455E-12 0.372E-12 -.426E-13 0.711E-14 -.133E-13 -.142E-13 0.134E-10 -.117E-10 -.316E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45838 -0.00000 3.87712 0.002416 -0.000000 -0.010812 5.52883 -0.00000 5.46204 -0.002416 -0.000000 0.010812 2.91311 -0.00000 8.83719 -0.001292 -0.000000 0.004634 16.07410 -0.00000 0.50196 0.001292 -0.000000 -0.004634 23.03174 4.91206 7.76033 -0.001222 0.001707 0.011703 15.88228 4.91206 1.33242 0.001222 0.001707 -0.011703 5.91888 3.07457 1.45562 0.001222 -0.001707 -0.011703 13.06833 3.07457 7.88354 -0.001222 -0.001707 0.011703 9.49360 -0.00000 4.66958 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51190 3.99332 4.73118 -0.000000 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0.018944 20.39455 1.45116 8.84639 0.041168 0.051197 0.000215 18.51947 1.45116 0.24636 -0.041168 0.051197 -0.000215 8.55607 6.53547 0.36957 -0.041168 -0.051197 -0.000215 10.43114 6.53547 8.96959 0.041168 -0.051197 0.000215 21.32978 2.95475 1.21520 0.011714 -0.008933 -0.050237 17.58424 2.95475 7.87755 -0.011714 -0.008933 0.050237 7.62083 5.03188 8.00076 -0.011714 0.008933 0.050237 11.36638 5.03188 1.33840 0.011714 0.008933 -0.050237 22.84208 5.32250 4.80155 0.044049 0.028784 -0.004037 16.07194 5.32250 4.29120 -0.044049 0.028784 0.004037 6.10853 2.66413 4.41441 -0.044049 -0.028784 0.004037 12.87868 2.66413 4.92475 0.044049 -0.028784 -0.004037 3.40604 2.68753 0.09530 -0.041689 -0.018647 -0.003818 15.58117 2.68753 9.24385 0.041689 -0.018647 0.003818 25.54458 5.29910 9.12065 0.041689 0.018647 0.003818 13.36944 5.29910 -0.02790 -0.041689 0.018647 -0.003818 0.79136 -0.00000 1.92025 0.001256 -0.000000 0.002591 18.19584 -0.00000 7.41890 -0.001256 -0.000000 -0.002591 10.00765 -0.00000 6.63606 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2.45064 0.017953 -0.007349 0.020512 16.20861 3.22370 6.64211 -0.017953 -0.007349 -0.020512 6.24520 4.76293 6.76532 -0.017953 0.007349 -0.020512 12.74201 4.76293 2.57384 0.017953 0.007349 0.020512 13.19634 -0.00000 7.64725 0.040953 -0.000000 -0.009420 5.79087 -0.00000 1.69190 -0.040953 -0.000000 0.009420 12.22420 -0.00000 8.92254 0.018783 -0.000000 0.007270 6.76301 -0.00000 0.41662 -0.018783 -0.000000 -0.007270 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1644363829 eV energy without entropy= -689.1644363829 energy(sigma->0) = -689.16443638 d Force = 0.2787124E-02[ 0.220E-02, 0.338E-02] d Energy = 0.2944306E-02-0.157E-03 d Force =-0.7664692E+00[-0.762E+00,-0.770E+00] d Ewald =-0.9520810E+00 0.186E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002944 1 .order -0.002935 -0.003506 -0.002363 (g-gl).g = 0.151E-01 g.g = 0.129E-01 gl.gl = 0.194E-01 g(Force) = 0.128E-01 g(Stress)= 0.117E-03 ortho =-0.205E-02 gamma = 0.77539 trial = 0.31057 opt step = 0.95256 (harmonic = 0.95256) maximal distance =0.01361579 next E = -689.166869 (d E = -0.00538) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6630005E-02 (-0.4955604E+00) number of electron 560.0000014 magnetization augmentation part 35.1214270 magnetization free energy = -0.676781162362E+03 energy without entropy= -0.676781162362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.9454309E-02 (-0.1122853E-01) number of electron 560.0000014 magnetization augmentation part 35.1232137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 0.9274 free energy = -0.676790616671E+03 energy without entropy= -0.676790616671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7503090E-03 (-0.2218876E-03) number of electron 560.0000014 magnetization augmentation part 35.1234862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 1.0143 1.9371 free energy = -0.676789866362E+03 energy without entropy= -0.676789866362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2161543E-03 (-0.1805162E-03) number of electron 560.0000014 magnetization augmentation part 35.1228065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.1904 0.9628 0.9628 free energy = -0.676789650207E+03 energy without entropy= -0.676789650207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5405571E-05 (-0.2989467E-04) number of electron 560.0000014 magnetization augmentation part 35.1230209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.3696 1.0772 1.0772 0.8112 free energy = -0.676789644802E+03 energy without entropy= -0.676789644802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3564783E-06 (-0.7223081E-05) number of electron 560.0000014 magnetization augmentation part 35.1230209 magnetization free energy = -0.676789645158E+03 energy without entropy= -0.676789645158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5045 2 -35.5045 3 -35.1651 4 -35.1651 5 -35.0395 6 -35.0395 7 -35.0395 8 -35.0395 9 -39.0679 10 -39.2059 11 -39.0314 12 -39.0314 13 -39.0485 14 -39.0485 15 -39.0485 16 -39.0485 17 -95.1049 18 -95.1049 19 -95.1049 20 -95.1049 21 -94.8704 22 -94.8704 23 -94.8704 24 -94.8704 25 -93.8539 26 -93.8539 27 -93.3646 28 -93.3646 29 -93.2178 30 -93.2178 31 -93.2178 32 -93.2178 33 -74.4332 34 -74.4332 35 -74.4332 36 -74.4332 37 -74.5936 38 -74.5936 39 -74.5936 40 -74.5936 41 -74.5869 42 -74.5869 43 -74.5869 44 -74.5869 45 -74.7817 46 -74.7817 47 -74.7817 48 -74.7817 49 -74.6129 50 -74.6129 51 -74.6129 52 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XC(G=0): -8.5475 alpha+bet : -7.7325 Fermi energy: -0.2296631926 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2218 2.00000 2 -28.2218 2.00000 3 -27.8982 2.00000 4 -27.8982 2.00000 5 -27.7690 2.00000 6 -27.7689 2.00000 7 -27.7631 2.00000 8 -27.7630 2.00000 9 -23.5486 2.00000 10 -23.5395 2.00000 11 -23.4838 2.00000 12 -23.4806 2.00000 13 -23.2531 2.00000 14 -23.2473 2.00000 15 -23.1935 2.00000 16 -23.1889 2.00000 17 -20.0641 2.00000 18 -20.0403 2.00000 19 -19.9960 2.00000 20 -19.9766 2.00000 21 -19.9181 2.00000 22 -19.8966 2.00000 23 -19.8855 2.00000 24 -19.8824 2.00000 25 -19.8217 2.00000 26 -19.8048 2.00000 27 -19.7870 2.00000 28 -19.7869 2.00000 29 -19.7025 2.00000 30 -19.6987 2.00000 31 -19.6799 2.00000 32 -19.6695 2.00000 33 -19.6694 2.00000 34 -19.6450 2.00000 35 -19.6423 2.00000 36 -19.6359 2.00000 37 -19.3979 2.00000 38 -19.3525 2.00000 39 -19.3346 2.00000 40 -19.3298 2.00000 41 -19.3064 2.00000 42 -19.3055 2.00000 43 -19.2884 2.00000 44 -19.2839 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0.000439 8.55226 6.54010 0.36922 -0.009648 -0.022619 0.000439 10.43451 6.54010 8.97121 0.009648 -0.022619 -0.000439 21.32711 2.95465 1.22355 0.007213 -0.010504 -0.059180 17.58337 2.95465 7.87582 -0.007213 -0.010504 0.059180 7.62152 5.03607 7.99635 -0.007213 0.010504 0.059180 11.36525 5.03607 1.34408 0.007213 0.010504 -0.059180 22.83840 5.32660 4.80179 0.097187 0.009937 0.014738 16.07208 5.32660 4.29757 -0.097187 0.009937 -0.014738 6.11023 2.66412 4.41810 -0.097187 -0.009937 -0.014738 12.87655 2.66412 4.92232 0.097187 -0.009937 0.014738 3.40741 2.68837 0.09744 -0.125686 -0.009781 -0.000689 15.57936 2.68837 9.24299 0.125686 -0.009781 0.000689 25.54121 5.30235 9.12246 0.125686 0.009781 0.000689 13.36927 5.30235 -0.02309 -0.125686 0.009781 -0.000689 0.78384 -0.00000 1.92477 -0.049175 0.000000 -0.027010 18.20293 -0.00000 7.41566 0.049175 -0.000000 0.027010 10.00530 -0.00000 6.63398 -0.028351 0.000000 0.032298 8.98147 -0.00000 2.70644 0.028351 0.000000 -0.032298 3.64203 2.70556 6.08637 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-0.048121 0.013837 -0.037468 12.74195 4.76624 2.57546 0.048121 0.013837 0.037468 13.19560 -0.00000 7.64428 0.056910 0.000000 -0.009290 5.79117 -0.00000 1.69614 -0.056910 0.000000 0.009290 12.22374 -0.00000 8.92029 0.024417 -0.000000 0.003651 6.76303 -0.00000 0.42014 -0.024417 0.000000 -0.003651 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1667205466 eV energy without entropy= -689.1667205465 energy(sigma->0) = -689.16672055 d Force = 0.1905956E-02[-0.733E-03, 0.454E-02] d Energy = 0.2284164E-02-0.378E-03 d Force =-0.1562803E+01[-0.155E+01,-0.158E+01] d Ewald =-0.1936270E+01 0.373E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1781596E-02 (-0.8407116E-01) number of electron 560.0000013 magnetization augmentation part 35.1232521 magnetization free energy = -0.676791426398E+03 energy without entropy= -0.676791426398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1603691E-02 (-0.1951650E-02) number of electron 560.0000013 magnetization augmentation part 35.1228030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.676793030089E+03 energy without entropy= -0.676793030089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1492248E-03 (-0.4226103E-04) number of electron 560.0000013 magnetization augmentation part 35.1224628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 1.0718 1.8233 free energy = -0.676792880864E+03 energy without entropy= -0.676792880864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3695700E-04 (-0.3003967E-04) number of electron 560.0000013 magnetization augmentation part 35.1222308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 2.1130 1.0335 1.0335 free energy = -0.676792843907E+03 energy without entropy= -0.676792843907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1010303E-05 (-0.4953197E-05) number of electron 560.0000013 magnetization augmentation part 35.1222308 magnetization free energy = -0.676792842897E+03 energy without entropy= -0.676792842897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5008 2 -35.5008 3 -35.1638 4 -35.1638 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.0673 10 -39.2094 11 -39.0328 12 -39.0328 13 -39.0477 14 -39.0477 15 -39.0477 16 -39.0477 17 -95.1078 18 -95.1078 19 -95.1078 20 -95.1078 21 -94.8679 22 -94.8679 23 -94.8679 24 -94.8679 25 -93.8536 26 -93.8536 27 -93.3620 28 -93.3620 29 -93.2196 30 -93.2196 31 -93.2196 32 -93.2196 33 -74.4244 34 -74.4244 35 -74.4244 36 -74.4244 37 -74.5970 38 -74.5970 39 -74.5970 40 -74.5970 41 -74.5925 42 -74.5925 43 -74.5925 44 -74.5925 45 -74.7806 46 -74.7806 47 -74.7806 48 -74.7806 49 -74.6102 50 -74.6102 51 -74.6102 52 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0.003879 0.000095 8.55054 6.54204 0.36930 -0.000715 -0.003879 0.000095 10.43604 6.54204 8.97228 0.000715 -0.003879 -0.000095 21.32584 2.95463 1.22700 0.002715 -0.009936 -0.038224 17.58293 2.95463 7.87617 -0.002715 -0.009936 0.038224 7.62184 5.03803 7.99537 -0.002715 0.009936 0.038224 11.36475 5.03803 1.34621 0.002715 0.009936 -0.038224 22.83751 5.32853 4.80266 0.079935 -0.000864 0.018619 16.07126 5.32853 4.30051 -0.079935 -0.000864 -0.018619 6.11017 2.66413 4.41972 -0.079935 0.000864 -0.018619 12.87642 2.66413 4.92186 0.079935 0.000864 0.018619 3.40693 2.68872 0.09838 -0.076448 -0.009278 0.004642 15.57966 2.68872 9.24320 0.076448 -0.009278 -0.004642 25.54076 5.30394 9.12399 0.076448 0.009278 -0.004642 13.36802 5.30394 -0.02082 -0.076448 0.009278 0.004642 0.78044 -0.00000 1.92643 -0.042108 -0.000000 -0.023737 18.20615 -0.00000 7.41514 0.042108 -0.000000 0.023737 10.00416 -0.00000 6.63377 -0.016470 -0.000000 0.015028 8.98243 -0.00000 2.70781 0.016470 -0.000000 -0.015028 3.64141 2.70638 6.08669 -0.070512 -0.048627 -0.020321 15.34518 2.70638 3.25489 0.070512 -0.048627 0.020321 25.30627 5.28628 3.13568 0.070512 0.048627 0.020321 13.60250 5.28628 5.96749 -0.070512 0.048627 -0.020321 20.45816 5.82862 1.44687 -0.005247 -0.004291 0.025317 18.45061 5.82862 7.65630 0.005247 -0.004291 -0.025317 8.48952 2.16404 7.77550 0.005247 0.004291 -0.025317 10.49707 2.16404 1.56607 -0.005247 0.004291 0.025317 19.82702 2.17322 6.22019 -0.004622 0.027154 -0.007710 19.08176 2.17322 2.88298 0.004622 0.027154 0.007710 9.12066 5.81944 3.00219 0.004622 -0.027154 0.007710 9.86592 5.81944 6.33939 -0.004622 -0.027154 -0.007710 3.61909 3.00527 3.17151 -0.036067 -0.020859 -0.012405 15.36749 3.00527 6.17007 0.036067 -0.020859 0.012405 25.32859 4.98739 6.05087 0.036067 0.020859 0.012405 13.58019 4.98739 3.05230 -0.036067 0.020859 -0.012405 12.24964 -0.00000 7.93922 0.001899 -0.000000 -0.005458 6.73694 -0.00000 1.40236 -0.001899 -0.000000 0.005458 1.75174 -0.00000 2.07664 0.025757 -0.000000 0.020717 17.23484 -0.00000 7.26494 -0.025757 -0.000000 -0.020717 0.37219 -0.00000 2.80822 -0.019902 -0.000000 0.004640 18.61439 -0.00000 6.53336 0.019902 -0.000000 -0.004640 10.91760 -0.00000 7.04119 -0.003606 -0.000000 0.015817 8.06899 -0.00000 2.30039 0.003606 -0.000000 -0.015817 9.40352 -0.00000 7.39855 0.042348 -0.000000 -0.021547 9.58307 -0.00000 1.94303 -0.042348 -0.000000 0.021547 4.24827 2.39748 6.82564 0.025349 0.018409 0.036527 14.73832 2.39748 2.51593 -0.025349 0.018409 -0.036527 24.69941 5.59518 2.39673 -0.025349 -0.018409 -0.036527 14.20937 5.59518 6.70644 0.025349 -0.018409 0.036527 3.09455 1.91283 5.84323 0.045667 0.048392 0.020970 15.89204 1.91283 3.49835 -0.045667 0.048392 -0.020970 25.85313 6.07983 3.37915 -0.045667 -0.048392 -0.020970 13.05564 6.07983 5.72402 0.045667 -0.048392 0.020970 21.34842 5.78106 1.01855 -0.006777 -0.007808 0.000262 17.56035 5.78106 8.08462 0.006777 -0.007808 -0.000262 7.59926 2.21160 8.20382 0.006777 0.007808 -0.000262 11.38733 2.21160 1.13776 -0.006777 0.007808 0.000262 20.64402 6.27585 2.30846 0.000434 -0.023704 0.017543 18.26476 6.27585 6.79471 -0.000434 -0.023704 -0.017543 8.30366 1.71681 6.91391 -0.000434 0.023704 -0.017543 10.68293 1.71681 2.42766 0.000434 0.023704 0.017543 20.49438 2.08540 5.51515 0.008779 0.018198 -0.021319 18.41439 2.08540 3.58802 -0.008779 0.018198 0.021319 8.45330 5.90726 3.70722 -0.008779 -0.018198 0.021319 10.53329 5.90726 5.63435 0.008779 -0.018198 -0.021319 20.17805 1.68838 7.00539 0.002926 -0.019155 0.012112 18.73073 1.68838 2.09778 -0.002926 -0.019155 -0.012112 8.76963 6.30428 2.21698 -0.002926 0.019155 -0.012112 10.21695 6.30428 7.12460 0.002926 0.019155 0.012112 3.69190 2.02205 3.08674 0.014607 0.004586 0.004340 15.29469 2.02205 6.25484 -0.014607 0.004586 -0.004340 25.25578 5.97061 6.13563 -0.014607 -0.004586 -0.004340 13.65299 5.97061 2.96754 0.014607 -0.004586 0.004340 22.70330 3.22479 2.45757 0.025920 -0.009348 0.025941 16.20547 3.22479 6.64560 -0.025920 -0.009348 -0.025941 6.24438 4.76787 6.76480 -0.025920 0.009348 -0.025941 12.74221 4.76787 2.57677 0.025920 0.009348 0.025941 13.19578 -0.00000 7.64347 0.045268 -0.000000 -0.004972 5.79081 -0.00000 1.69811 -0.045268 -0.000000 0.004972 12.22381 -0.00000 8.91987 0.025343 -0.000000 -0.002512 6.76277 -0.00000 0.42171 -0.025343 -0.000000 0.002512 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1698735498 eV energy without entropy= -689.1698735498 energy(sigma->0) = -689.16987355 d Force = 0.2940106E-02[ 0.229E-02, 0.359E-02] d Energy = 0.3153003E-02-0.213E-03 d Force =-0.7612344E-01[-0.738E-01,-0.785E-01] d Ewald =-0.5656975E+00 0.490E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003153 1 .order -0.003158 -0.003809 -0.002506 (g-gl).g = 0.202E-01 g.g = 0.238E-01 gl.gl = 0.129E-01 g(Force) = 0.235E-01 g(Stress)= 0.293E-03 ortho =-0.480E-03 gamma = 1.57073 trial = 0.16560 opt step = 0.48408 (harmonic = 0.48408) maximal distance =0.01051879 next E = -689.172288 (d E = -0.00557) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2768025E-02 (-0.3102865E+00) number of electron 560.0000010 magnetization augmentation part 35.1229257 magnetization free energy = -0.676790075882E+03 energy without entropy= -0.676790075882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5899171E-02 (-0.7186062E-02) number of electron 560.0000010 magnetization augmentation part 35.1221694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 0.9485 free energy = -0.676795975053E+03 energy without entropy= -0.676795975053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5711784E-03 (-0.1557821E-03) number of electron 560.0000010 magnetization augmentation part 35.1213085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 1.0734 1.8185 free energy = -0.676795403875E+03 energy without entropy= -0.676795403875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1426717E-03 (-0.1110636E-03) number of electron 560.0000010 magnetization augmentation part 35.1208119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 2.1186 1.0412 1.0412 free energy = -0.676795261203E+03 energy without entropy= -0.676795261203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.3244852E-05 (-0.1887548E-04) number of electron 560.0000010 magnetization augmentation part 35.1210140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.4462 1.1217 1.1217 0.7816 free energy = -0.676795257959E+03 energy without entropy= -0.676795257959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2607165E-05 (-0.2608954E-05) number of electron 560.0000010 magnetization augmentation part 35.1210140 magnetization free energy = -0.676795260566E+03 energy without entropy= -0.676795260566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4950 2 -35.4950 3 -35.1622 4 -35.1622 5 -35.0423 6 -35.0423 7 -35.0423 8 -35.0423 9 -39.0657 10 -39.2136 11 -39.0371 12 -39.0371 13 -39.0447 14 -39.0447 15 -39.0447 16 -39.0447 17 -95.1126 18 -95.1126 19 -95.1126 20 -95.1126 21 -94.8630 22 -94.8629 23 -94.8630 24 -94.8629 25 -93.8535 26 -93.8535 27 -93.3565 28 -93.3565 29 -93.2240 30 -93.2240 31 -93.2240 32 -93.2240 33 -74.4049 34 -74.4049 35 -74.4049 36 -74.4049 37 -74.6033 38 -74.6033 39 -74.6033 40 -74.6033 41 -74.6028 42 -74.6028 43 -74.6028 44 -74.6028 45 -74.7799 46 -74.7799 47 -74.7799 48 -74.7799 49 -74.6049 50 -74.6049 51 -74.6049 52 -74.6049 53 -74.5167 54 -74.5167 55 -74.5167 56 -74.5167 57 -74.6691 58 -74.6691 59 -74.6691 60 -74.6691 61 -74.1869 62 -74.1869 63 -74.1869 64 -74.1869 65 -75.1859 66 -75.1859 67 -74.8420 68 -74.8420 69 -75.0855 70 -75.0855 71 -75.0855 72 -75.0855 73 -74.8443 74 -74.8443 75 -74.8443 76 -74.8443 77 -75.2700 78 -75.2700 79 -75.2700 80 -75.2700 81 -75.1144 82 -75.1144 83 -75.1144 84 -75.1144 85 -75.0481 86 -75.0481 87 -38.7232 88 -38.7232 89 -39.0733 90 -39.0733 91 -37.9933 92 -37.9933 93 -38.9452 94 -38.9452 95 -38.2401 96 -38.2401 97 -38.2401 98 -38.2401 99 -38.5510 100 -38.5510 101 -38.5510 102 -38.5510 103 -38.2444 104 -38.2445 105 -38.2444 106 -38.2445 107 -38.4931 108 -38.4931 109 -38.4931 110 -38.4931 111 -39.0240 112 -39.0240 113 -39.0240 114 -39.0240 115 -38.7167 116 -38.7166 117 -38.7167 118 -38.7166 119 -38.6130 120 -38.6129 121 -38.6130 122 -38.6129 123 -38.4612 124 -38.4612 125 -38.4612 126 -38.4612 127 -38.5720 128 -38.5720 129 -38.7113 130 -38.7113 E-fermi : -0.2298 XC(G=0): -8.5472 alpha+bet : -7.7319 Fermi energy: -0.2297923417 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8956 2.00000 4 -27.8955 2.00000 5 -27.7717 2.00000 6 -27.7716 2.00000 7 -27.7659 2.00000 8 -27.7658 2.00000 9 -23.5382 2.00000 10 -23.5291 2.00000 11 -23.4729 2.00000 12 -23.4697 2.00000 13 -23.2616 2.00000 14 -23.2559 2.00000 15 -23.2029 2.00000 16 -23.1984 2.00000 17 -20.0586 2.00000 18 -20.0350 2.00000 19 -19.9837 2.00000 20 -19.9653 2.00000 21 -19.9269 2.00000 22 -19.9052 2.00000 23 -19.8919 2.00000 24 -19.8877 2.00000 25 -19.8249 2.00000 26 -19.8098 2.00000 27 -19.7981 2.00000 28 -19.7964 2.00000 29 -19.6995 2.00000 30 -19.6958 2.00000 31 -19.6753 2.00000 32 -19.6660 2.00000 33 -19.6638 2.00000 34 -19.6465 2.00000 35 -19.6372 2.00000 36 -19.6362 2.00000 37 -19.3977 2.00000 38 -19.3512 2.00000 39 -19.3484 2.00000 40 -19.3408 2.00000 41 -19.3012 2.00000 42 -19.3006 2.00000 43 -19.2933 2.00000 44 -19.2876 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0.017252 0.000905 -0.003664 12.74271 4.77099 2.57931 -0.017252 0.000905 0.003664 13.19611 -0.00000 7.64191 0.024175 0.000000 0.002854 5.79012 -0.00000 1.70188 -0.024175 0.000000 -0.002854 12.22395 -0.00000 8.91907 0.027136 0.000000 -0.013469 6.76227 -0.00000 0.42472 -0.027136 0.000000 0.013469 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1721788801 eV energy without entropy= -689.1721788801 energy(sigma->0) = -689.17217888 d Force = 0.1865111E-02[-0.676E-03, 0.441E-02] d Energy = 0.2305330E-02-0.440E-03 d Force =-0.1355603E+00[-0.127E+00,-0.144E+00] d Ewald =-0.1071819E+01 0.936E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1073517E-02 (-0.3005338E-01) number of electron 560.0000009 magnetization augmentation part 35.1218554 magnetization free energy = -0.676796331476E+03 energy without entropy= -0.676796331476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5423642E-03 (-0.6840916E-03) number of electron 560.0000009 magnetization augmentation part 35.1208994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 1.0294 free energy = -0.676796873840E+03 energy without entropy= -0.676796873840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6420082E-04 (-0.1707527E-04) number of electron 560.0000009 magnetization augmentation part 35.1202086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 1.0355 2.0327 free energy = -0.676796809639E+03 energy without entropy= -0.676796809639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1658596E-04 (-0.9127447E-05) number of electron 560.0000009 magnetization augmentation part 35.1202023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 2.2685 0.9792 0.9792 free energy = -0.676796793053E+03 energy without entropy= -0.676796793053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1396329E-06 (-0.1483308E-05) number of electron 560.0000009 magnetization augmentation part 35.1202023 magnetization free energy = -0.676796793193E+03 energy without entropy= -0.676796793193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4946 2 -35.4946 3 -35.1591 4 -35.1591 5 -35.0431 6 -35.0431 7 -35.0431 8 -35.0431 9 -39.0647 10 -39.2103 11 -39.0398 12 -39.0398 13 -39.0459 14 -39.0459 15 -39.0459 16 -39.0459 17 -95.1158 18 -95.1158 19 -95.1158 20 -95.1158 21 -94.8618 22 -94.8618 23 -94.8618 24 -94.8618 25 -93.8520 26 -93.8520 27 -93.3542 28 -93.3542 29 -93.2246 30 -93.2246 31 -93.2246 32 -93.2246 33 -74.4144 34 -74.4144 35 -74.4144 36 -74.4144 37 -74.6068 38 -74.6068 39 -74.6068 40 -74.6068 41 -74.6017 42 -74.6017 43 -74.6017 44 -74.6017 45 -74.7804 46 -74.7804 47 -74.7804 48 -74.7804 49 -74.6003 50 -74.6003 51 -74.6003 52 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XC(G=0): -8.5470 alpha+bet : -7.7316 Fermi energy: -0.2310984637 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2122 2.00000 2 -28.2121 2.00000 3 -27.8926 2.00000 4 -27.8925 2.00000 5 -27.7726 2.00000 6 -27.7725 2.00000 7 -27.7667 2.00000 8 -27.7667 2.00000 9 -23.5348 2.00000 10 -23.5256 2.00000 11 -23.4694 2.00000 12 -23.4662 2.00000 13 -23.2628 2.00000 14 -23.2571 2.00000 15 -23.2040 2.00000 16 -23.1995 2.00000 17 -20.0590 2.00000 18 -20.0354 2.00000 19 -19.9858 2.00000 20 -19.9672 2.00000 21 -19.9278 2.00000 22 -19.9058 2.00000 23 -19.8938 2.00000 24 -19.8900 2.00000 25 -19.8228 2.00000 26 -19.8078 2.00000 27 -19.8002 2.00000 28 -19.7981 2.00000 29 -19.7020 2.00000 30 -19.6985 2.00000 31 -19.6752 2.00000 32 -19.6660 2.00000 33 -19.6640 2.00000 34 -19.6489 2.00000 35 -19.6392 2.00000 36 -19.6361 2.00000 37 -19.3983 2.00000 38 -19.3517 2.00000 39 -19.3482 2.00000 40 -19.3396 2.00000 41 -19.3025 2.00000 42 -19.3020 2.00000 43 -19.2902 2.00000 44 -19.2843 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6.76436 0.012113 0.005022 -0.005328 12.74313 4.77196 2.58031 -0.012113 0.005022 0.005328 13.19709 -0.00000 7.64168 0.017864 -0.000000 0.003868 5.78989 -0.00000 1.70299 -0.017864 -0.000000 -0.003868 12.22492 -0.00000 8.91881 0.026343 -0.000000 -0.010143 6.76207 -0.00000 0.42586 -0.026343 -0.000000 0.010143 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1734368534 eV energy without entropy= -689.1734368534 energy(sigma->0) = -689.17343685 d Force = 0.1102018E-02[ 0.756E-03, 0.145E-02] d Energy = 0.1257973E-02-0.156E-03 d Force = 0.1676904E+00[ 0.167E+00, 0.168E+00] d Ewald =-0.2634583E+00 0.431E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001258 1 .order -0.001241 -0.001576 -0.000907 (g-gl).g = 0.893E-02 g.g = 0.730E-02 gl.gl = 0.238E-01 g(Force) = 0.711E-02 g(Stress)= 0.186E-03 ortho =-0.113E-02 gamma = 0.37609 trial = 0.22929 opt step = 0.53968 (harmonic = 0.53968) maximal distance =0.00509064 next E = -689.174034 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1643030E-03 (-0.5498053E-01) number of electron 560.0000006 magnetization augmentation part 35.1214117 magnetization free energy = -0.676796957356E+03 energy without entropy= -0.676796957356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9830199E-03 (-0.1243832E-02) number of electron 560.0000006 magnetization augmentation part 35.1201464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 1.0313 free energy = -0.676797940376E+03 energy without entropy= -0.676797940376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1206802E-03 (-0.3088431E-04) number of electron 560.0000006 magnetization augmentation part 35.1192096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 1.0314 2.0538 free energy = -0.676797819696E+03 energy without entropy= -0.676797819696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3110794E-04 (-0.1699757E-04) number of electron 560.0000006 magnetization augmentation part 35.1191977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.2678 0.9807 0.9807 free energy = -0.676797788588E+03 energy without entropy= -0.676797788588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.3912428E-06 (-0.2868037E-05) number of electron 560.0000006 magnetization augmentation part 35.1191977 magnetization free energy = -0.676797788979E+03 energy without entropy= -0.676797788979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4942 2 -35.4942 3 -35.1548 4 -35.1548 5 -35.0440 6 -35.0440 7 -35.0440 8 -35.0440 9 -39.0632 10 -39.2056 11 -39.0431 12 -39.0431 13 -39.0480 14 -39.0480 15 -39.0480 16 -39.0480 17 -95.1201 18 -95.1201 19 -95.1201 20 -95.1201 21 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329 8.3776 0.00000 330 8.4298 0.00000 331 8.4512 0.00000 332 8.4886 0.00000 333 8.5183 0.00000 334 8.5248 0.00000 335 8.5258 0.00000 336 8.5718 0.00000 337 8.5994 0.00000 338 8.6110 0.00000 339 8.6987 0.00000 340 8.7204 0.00000 341 8.7440 0.00000 342 8.7520 0.00000 343 8.7837 0.00000 344 8.7945 0.00000 345 8.8003 0.00000 346 8.8597 0.00000 347 8.8855 0.00000 348 8.9342 0.00000 349 8.9467 0.00000 350 9.0201 0.00000 351 9.0407 0.00000 352 9.0538 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2118 2.00000 2 -28.2118 2.00000 3 -27.8884 2.00000 4 -27.8883 2.00000 5 -27.7735 2.00000 6 -27.7735 2.00000 7 -27.7677 2.00000 8 -27.7677 2.00000 9 -23.5294 2.00000 10 -23.5218 2.00000 11 -23.4655 2.00000 12 -23.4607 2.00000 13 -23.2650 2.00000 14 -23.2585 2.00000 15 -23.2053 2.00000 16 -23.2017 2.00000 17 -20.0594 2.00000 18 -20.0353 2.00000 19 -19.9889 2.00000 20 -19.9713 2.00000 21 -19.9266 2.00000 22 -19.9046 2.00000 23 -19.8966 2.00000 24 -19.8945 2.00000 25 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15.29419 2.02370 6.25392 -0.009312 -0.029899 0.007192 25.25365 5.97554 6.13952 -0.009312 0.029899 0.007192 13.65327 5.97554 2.97753 0.009312 0.029899 -0.007192 22.70316 3.22597 2.46726 -0.005065 -0.010639 0.007654 16.20376 3.22597 6.64979 0.005065 -0.010639 -0.007654 6.24430 4.77328 6.76419 0.005065 0.010639 -0.007654 12.74371 4.77328 2.58166 -0.005065 0.010639 0.007654 13.19842 -0.00000 7.64137 0.009568 -0.000000 0.005156 5.78959 -0.00000 1.70448 -0.009568 -0.000000 -0.005156 12.22622 -0.00000 8.91846 0.025371 -0.000000 -0.005563 6.76179 -0.00000 0.42740 -0.025371 -0.000000 0.005563 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1740585729 eV energy without entropy= -689.1740585729 energy(sigma->0) = -689.17405857 d Force = 0.3896097E-03[-0.245E-03, 0.102E-02] d Energy = 0.6217195E-03-0.232E-03 d Force = 0.2258350E+00[ 0.225E+00, 0.226E+00] d Ewald =-0.3557708E+00 0.582E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1490212E-02 (-0.3909166E-01) number of electron 560.0000004 magnetization augmentation part 35.1208393 magnetization free energy = -0.676799278800E+03 energy without entropy= -0.676799278800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6157127E-03 (-0.8865873E-03) number of electron 560.0000004 magnetization augmentation part 35.1195473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 0.9681 free energy = -0.676799894513E+03 energy without entropy= -0.676799894513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9000490E-04 (-0.2751756E-04) number of electron 560.0000004 magnetization augmentation part 35.1190719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 1.1341 1.5593 free energy = -0.676799804508E+03 energy without entropy= -0.676799804508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3122712E-04 (-0.1199287E-04) number of electron 560.0000004 magnetization augmentation part 35.1192304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 2.1801 0.9492 0.9492 free energy = -0.676799773281E+03 energy without entropy= -0.676799773281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.2183297E-05 (-0.1666946E-05) number of electron 560.0000004 magnetization augmentation part 35.1192304 magnetization free energy = -0.676799771097E+03 energy without entropy= -0.676799771097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4946 2 -35.4946 3 -35.1536 4 -35.1536 5 -35.0440 6 -35.0440 7 -35.0440 8 -35.0440 9 -39.0644 10 -39.2072 11 -39.0431 12 -39.0431 13 -39.0466 14 -39.0466 15 -39.0466 16 -39.0466 17 -95.1200 18 -95.1200 19 -95.1200 20 -95.1200 21 -94.8609 22 -94.8609 23 -94.8609 24 -94.8609 25 -93.8490 26 -93.8490 27 -93.3531 28 -93.3531 29 -93.2246 30 -93.2246 31 -93.2246 32 -93.2246 33 -74.4233 34 -74.4233 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0.002379 -0.013879 0.011773 16.20391 3.22627 6.65096 -0.002379 -0.013879 -0.011773 6.24483 4.77481 6.76391 -0.002379 0.013879 -0.011773 12.74386 4.77481 2.58326 0.002379 0.013879 0.011773 13.19959 -0.00000 7.64137 0.018444 0.000000 0.000350 5.78910 -0.00000 1.70581 -0.018444 -0.000000 -0.000350 12.22766 -0.00000 8.91819 0.023643 0.000000 -0.005975 6.76102 -0.00000 0.42899 -0.023643 -0.000000 0.005975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1757525529 eV energy without entropy= -689.1757525529 energy(sigma->0) = -689.17575255 d Force = 0.1466592E-02[ 0.119E-02, 0.175E-02] d Energy = 0.1693980E-02-0.227E-03 d Force =-0.1091538E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1618674E+01 0.527E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001694 1 .order -0.001695 -0.002018 -0.001371 (g-gl).g = 0.655E-02 g.g = 0.694E-02 gl.gl = 0.730E-02 g(Force) = 0.670E-02 g(Stress)= 0.247E-03 ortho =-0.193E-04 gamma = 0.89780 trial = 0.29137 opt step = 0.90814 (harmonic = 0.90814) maximal distance =0.00814574 next E = -689.177204 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7657961E-04 (-0.1750538E+00) number of electron 560.0000001 magnetization augmentation part 35.1223159 magnetization free energy = -0.676799696701E+03 energy without entropy= -0.676799696701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2729372E-02 (-0.3951605E-02) number of electron 560.0000001 magnetization augmentation part 35.1195520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 free energy = -0.676802426073E+03 energy without entropy= -0.676802426073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4065662E-03 (-0.1244110E-03) number of electron 560.0000001 magnetization augmentation part 35.1183687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 1.1398 1.5448 free energy = -0.676802019507E+03 energy without entropy= -0.676802019507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1419460E-03 (-0.5375046E-04) number of electron 560.0000001 magnetization augmentation part 35.1186549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.1825 0.9479 0.9479 free energy = -0.676801877561E+03 energy without entropy= -0.676801877561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8739997E-05 (-0.8337266E-05) number of electron 560.0000001 magnetization augmentation part 35.1186549 magnetization free energy = -0.676801868821E+03 energy without entropy= -0.676801868821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4951 2 -35.4951 3 -35.1526 4 -35.1526 5 -35.0434 6 -35.0434 7 -35.0434 8 -35.0434 9 -39.0660 10 -39.2126 11 -39.0422 12 -39.0422 13 -39.0432 14 -39.0432 15 -39.0432 16 -39.0432 17 -95.1198 18 -95.1198 19 -95.1198 20 -95.1198 21 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-------------------------------------------------------------------------------------- Alpha Z 1132.95520 1132.95520 1132.95520 Ewald -5233.31651 -8238.32521 -7147.32608 0.00000 -0.00000 386.58474 Hartree 5979.22372 3974.04042 4405.78967 -0.00001 0.00003 266.81282 E(xc) -2508.42289 -2513.20764 -2509.42924 0.00012 0.00001 1.15712 Local -9001.99212 -4212.76589 -5513.36706 0.00113 -0.00003 -635.98533 n-local -685.56794 -694.97078 -685.20964 0.00379 -0.00163 -2.14986 augment 157.33176 171.10572 155.94548 -0.00070 -0.00018 -0.36348 Kinetic 10173.28276 10396.09520 10174.56608 0.06656 -0.00005 -16.48201 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96207 -14.95786 -13.72945 -0.00000 0.00000 0.47482 ------------------------------------------------------------------------------------- Total -0.46810 -0.03084 0.19496 0.00000 0.00000 0.04883 in kB -0.49208 -0.03242 0.20495 0.00000 0.00000 0.05133 external pressure = -0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now 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-0.007980 15.29404 2.02413 6.25520 -0.003948 0.001355 0.007980 25.25236 5.98084 6.14530 -0.003948 -0.001355 0.007980 13.65437 5.98084 2.98488 0.003948 -0.001355 -0.007980 22.70249 3.22691 2.47676 0.018139 -0.020636 0.020764 16.20424 3.22691 6.65343 -0.018139 -0.020636 -0.020764 6.24593 4.77805 6.76333 -0.018139 0.020636 -0.020764 12.74418 4.77805 2.58665 0.018139 0.020636 0.020764 13.20205 -0.00000 7.64137 0.036554 -0.000000 -0.009660 5.78806 -0.00000 1.70861 -0.036554 -0.000000 0.009660 12.23070 -0.00000 8.91762 0.019995 -0.000000 -0.007146 6.75941 -0.00000 0.43236 -0.019995 -0.000000 0.007146 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1772329882 eV energy without entropy= -689.1772329882 energy(sigma->0) = -689.17723299 d Force = 0.1260958E-02[ 0.740E-05, 0.251E-02] d Energy = 0.1480435E-02-0.219E-03 d Force =-0.2308691E+01[-0.231E+01,-0.231E+01] d Ewald =-0.3418664E+01 0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1156519E-02 (-0.4763919E-01) number of electron 559.9999998 magnetization augmentation part 35.1212418 magnetization free energy = -0.676803034079E+03 energy without entropy= -0.676803034079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7993573E-03 (-0.1080743E-02) number of electron 559.9999998 magnetization augmentation part 35.1200320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9634 0.9634 free energy = -0.676803833437E+03 energy without entropy= -0.676803833437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1100803E-03 (-0.2717868E-04) number of electron 559.9999998 magnetization augmentation part 35.1202542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 1.0393 1.9177 free energy = -0.676803723356E+03 energy without entropy= -0.676803723356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3557077E-04 (-0.1670413E-04) number of electron 559.9999998 magnetization augmentation part 35.1206825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 2.2715 0.9605 0.9605 free energy = -0.676803687786E+03 energy without entropy= -0.676803687786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4745525E-06 (-0.2400486E-05) number of electron 559.9999998 magnetization augmentation part 35.1206825 magnetization free energy = -0.676803687311E+03 energy without entropy= -0.676803687311E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4958 2 -35.4958 3 -35.1509 4 -35.1509 5 -35.0437 6 -35.0437 7 -35.0437 8 -35.0437 9 -39.0712 10 -39.2105 11 -39.0423 12 -39.0423 13 -39.0411 14 -39.0411 15 -39.0411 16 -39.0411 17 -95.1176 18 -95.1176 19 -95.1176 20 -95.1176 21 -94.8619 22 -94.8619 23 -94.8619 24 -94.8619 25 -93.8496 26 -93.8496 27 -93.3561 28 -93.3561 29 -93.2259 30 -93.2259 31 -93.2259 32 -93.2259 33 -74.4164 34 -74.4164 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-0.017572 0.013912 16.20349 3.22697 6.65460 -0.004282 -0.017572 -0.013912 6.24601 4.77991 6.76293 -0.004282 0.017572 -0.013912 12.74401 4.77991 2.58871 0.004282 0.017572 0.013912 13.20317 -0.00000 7.64145 0.029886 0.000000 -0.010222 5.78685 -0.00000 1.71019 -0.029886 0.000000 0.010222 12.23196 -0.00000 8.91747 0.017113 0.000000 -0.003134 6.75806 -0.00000 0.43417 -0.017113 0.000000 0.003134 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1788851421 eV energy without entropy= -689.1788851421 energy(sigma->0) = -689.17888514 d Force = 0.1678990E-02[ 0.135E-02, 0.201E-02] d Energy = 0.1652154E-02 0.268E-04 d Force =-0.2892634E+01[-0.289E+01,-0.289E+01] d Ewald =-0.3320623E+01 0.428E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001652 1 .order -0.001646 -0.002027 -0.001264 (g-gl).g = 0.841E-02 g.g = 0.797E-02 gl.gl = 0.694E-02 g(Force) = 0.787E-02 g(Stress)= 0.975E-04 ortho =-0.774E-05 gamma = 1.21068 trial = 0.25460 opt step = 0.67662 (harmonic = 0.67662) maximal distance =0.00783676 next E = -689.179927 (d E = -0.00269) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4180167E-03 (-0.1307974E+00) number of electron 559.9999995 magnetization augmentation part 35.1247976 magnetization free energy = -0.676803269769E+03 energy without entropy= -0.676803269769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2172129E-02 (-0.2950130E-02) number of electron 559.9999995 magnetization augmentation part 35.1226896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 free energy = -0.676805441898E+03 energy without entropy= -0.676805441898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3075251E-03 (-0.7645453E-04) number of electron 559.9999995 magnetization augmentation part 35.1228911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 1.0502 1.8685 free energy = -0.676805134373E+03 energy without entropy= -0.676805134373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1054685E-03 (-0.4592520E-04) number of electron 559.9999995 magnetization augmentation part 35.1235814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.2600 0.9532 0.9532 free energy = -0.676805028904E+03 energy without entropy= -0.676805028904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8057759E-06 (-0.7153036E-05) number of electron 559.9999995 magnetization augmentation part 35.1235814 magnetization free energy = -0.676805028098E+03 energy without entropy= -0.676805028098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4967 2 -35.4967 3 -35.1484 4 -35.1484 5 -35.0446 6 -35.0446 7 -35.0446 8 -35.0446 9 -39.0796 10 -39.2056 11 -39.0426 12 -39.0426 13 -39.0382 14 -39.0382 15 -39.0382 16 -39.0382 17 -95.1140 18 -95.1140 19 -95.1140 20 -95.1140 21 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15.29206 2.02454 6.25711 0.001212 0.024247 0.007992 25.24817 5.98553 6.15139 0.001212 -0.024247 0.007992 13.65393 5.98553 2.99156 -0.001212 -0.024247 -0.007992 22.69984 3.22707 2.48639 -0.018597 -0.012591 0.002702 16.20225 3.22707 6.65655 0.018597 -0.012591 -0.002702 6.24615 4.78300 6.76228 0.018597 0.012591 -0.002702 12.74373 4.78300 2.59212 -0.018597 0.012591 0.002702 13.20505 -0.00000 7.64158 0.019194 -0.000000 -0.011296 5.78483 -0.00000 1.71281 -0.019194 -0.000000 0.011296 12.23405 -0.00000 8.91722 0.012282 -0.000000 0.003002 6.75582 -0.00000 0.43718 -0.012282 -0.000000 -0.003002 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1799368179 eV energy without entropy= -689.1799368179 energy(sigma->0) = -689.17993682 d Force = 0.1293008E-02[ 0.349E-03, 0.224E-02] d Energy = 0.1051676E-02 0.241E-03 d Force =-0.4800633E+01[-0.480E+01,-0.480E+01] d Ewald =-0.5507127E+01 0.706E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2581969E-02 (-0.8457159E-01) number of electron 559.9999991 magnetization augmentation part 35.1266794 magnetization free energy = -0.676807610873E+03 energy without entropy= -0.676807610873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1540987E-02 (-0.1917698E-02) number of electron 559.9999991 magnetization augmentation part 35.1229648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9518 0.9518 free energy = -0.676809151860E+03 energy without entropy= -0.676809151860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1548967E-03 (-0.3839524E-04) number of electron 559.9999991 magnetization augmentation part 35.1223891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 1.0197 1.9299 free energy = -0.676808996964E+03 energy without entropy= -0.676808996964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5104308E-04 (-0.2774780E-04) number of electron 559.9999991 magnetization augmentation part 35.1228507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 2.2073 0.9535 0.9535 free energy = -0.676808945921E+03 energy without entropy= -0.676808945921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2183224E-06 (-0.4426359E-05) number of electron 559.9999991 magnetization augmentation part 35.1228507 magnetization free energy = -0.676808946139E+03 energy without entropy= -0.676808946139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4972 2 -35.4972 3 -35.1450 4 -35.1450 5 -35.0449 6 -35.0449 7 -35.0449 8 -35.0449 9 -39.0852 10 -39.2017 11 -39.0452 12 -39.0452 13 -39.0379 14 -39.0379 15 -39.0379 16 -39.0379 17 -95.1161 18 -95.1161 19 -95.1161 20 -95.1161 21 -94.8600 22 -94.8600 23 -94.8600 24 -94.8600 25 -93.8497 26 -93.8497 27 -93.3524 28 -93.3524 29 -93.2328 30 -93.2328 31 -93.2328 32 -93.2328 33 -74.4209 34 -74.4209 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6.21825 8.10279 -0.001812 -0.000142 0.002454 5.49812 1.79430 8.20709 -0.001812 0.000142 0.002454 13.49048 1.79430 1.14940 0.001812 0.000142 -0.002454 20.45595 3.86230 8.57758 0.007057 -0.006475 -0.003509 18.44210 3.86230 0.57032 -0.007057 -0.006475 0.003509 8.48737 4.15024 0.67461 -0.007057 0.006475 0.003509 10.50122 4.15024 8.68188 0.007057 0.006475 -0.003509 20.94013 4.16260 3.82749 0.011592 -0.024697 -0.042514 17.95791 4.16260 5.32041 -0.011592 -0.024697 0.042514 8.00319 3.84994 5.42471 -0.011592 0.024697 0.042514 10.98541 3.84994 3.93178 0.011592 0.024697 -0.042514 20.76140 5.09064 6.05888 -0.000216 -0.009994 0.063095 18.13664 5.09064 3.08902 0.000216 -0.009994 -0.063095 8.18192 2.92190 3.19332 0.000216 0.009994 -0.063095 10.80668 2.92190 6.16317 -0.000216 0.009994 0.063095 20.90352 6.58382 4.12559 0.024294 0.026739 -0.014815 17.99453 6.58382 5.02231 -0.024294 0.026739 0.014815 8.03980 1.42873 5.12661 -0.024294 -0.026739 0.014815 10.94879 1.42873 4.22989 0.024294 -0.026739 -0.014815 20.40189 1.44744 8.87686 0.004401 0.032384 -0.005158 18.49615 1.44744 0.27104 -0.004401 0.032384 0.005158 8.54143 6.56511 0.37533 -0.004401 -0.032384 0.005158 10.44717 6.56511 8.98116 0.004401 -0.032384 -0.005158 21.31252 2.95558 1.26199 -0.019323 -0.002984 0.005056 17.58552 2.95558 7.88591 0.019323 -0.002984 -0.005056 7.63080 5.05697 7.99021 0.019323 0.002984 -0.005056 11.35780 5.05697 1.36628 -0.019323 0.002984 0.005056 22.83515 5.34108 4.82444 -0.009189 0.007745 -0.002719 16.06289 5.34108 4.32346 0.009189 0.007745 0.002719 6.10817 2.67147 4.42776 0.009189 -0.007745 0.002719 12.88043 2.67147 4.92873 -0.009189 -0.007745 -0.002719 3.40462 2.69267 0.10739 -0.011162 -0.002310 -0.022576 15.58397 2.69267 9.24910 0.011162 -0.002310 0.022576 25.53870 5.31988 9.14480 0.011162 0.002310 0.022576 13.35935 5.31988 0.00309 -0.011162 0.002310 -0.022576 0.75631 -0.00000 1.93757 0.005473 0.000000 -0.000886 18.23228 -0.00000 7.41893 -0.005473 0.000000 0.000886 10.00345 -0.00000 6.63805 0.001657 0.000000 0.000627 8.98514 -0.00000 2.71844 -0.001657 0.000000 -0.000627 3.64021 2.71773 6.09469 0.039807 0.025930 0.035170 15.34838 2.71773 3.26181 -0.039807 0.025930 -0.035170 25.30311 5.29481 3.15751 -0.039807 -0.025930 -0.035170 13.59494 5.29481 5.99039 0.039807 -0.025930 0.035170 20.44038 5.83939 1.47985 0.003406 -0.009403 0.004509 18.45767 5.83939 7.66804 -0.003406 -0.009403 -0.004509 8.50295 2.17315 7.77234 -0.003406 0.009403 -0.004509 10.48565 2.17315 1.58415 0.003406 0.009403 0.004509 19.83439 2.19139 6.23600 0.018323 -0.014569 -0.001542 19.06365 2.19139 2.91190 -0.018323 -0.014569 0.001542 9.10893 5.82115 3.01620 -0.018323 0.014569 0.001542 9.87967 5.82115 6.34029 0.018323 0.014569 -0.001542 3.62364 3.00856 3.17637 0.006746 -0.005139 0.014328 15.36496 3.00856 6.18012 -0.006746 -0.005139 -0.014328 25.31968 5.00399 6.07583 -0.006746 0.005139 -0.014328 13.57837 5.00399 3.07207 0.006746 0.005139 0.014328 12.25836 -0.00000 7.93669 0.029172 0.000000 0.001390 6.73023 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-0.003548 7.60804 2.21217 8.19235 0.006740 0.009270 -0.003548 11.38056 2.21217 1.16415 -0.006740 0.009270 0.003548 20.61377 6.28314 2.34591 0.013862 -0.005616 0.014695 18.28428 6.28314 6.80199 -0.013862 -0.005616 -0.014695 8.32956 1.72941 6.90628 -0.013862 0.005616 -0.014695 10.65904 1.72941 2.45021 0.013862 0.005616 0.014695 20.50635 2.11665 5.53325 -0.008739 0.012016 0.004560 18.39169 2.11665 3.61465 0.008739 0.012016 -0.004560 8.43697 5.89590 3.71895 0.008739 -0.012016 -0.004560 10.55163 5.89590 5.63754 -0.008739 -0.012016 0.004560 20.17793 1.69222 7.01650 0.005712 0.019121 -0.033480 18.72011 1.69222 2.13140 -0.005712 0.019121 0.033480 8.76539 6.32032 2.23570 -0.005712 -0.019121 0.033480 10.22321 6.32032 7.12079 0.005712 -0.019121 -0.033480 3.69833 2.02515 3.09847 0.000212 -0.003849 -0.010065 15.29027 2.02515 6.25802 -0.000212 -0.003849 0.010065 25.24499 5.98740 6.15372 -0.000212 0.003849 0.010065 13.65305 5.98740 2.99418 0.000212 0.003849 -0.010065 22.69735 3.22697 2.49004 -0.015921 -0.014293 0.004071 16.20070 3.22697 6.65786 0.015921 -0.014293 -0.004071 6.24597 4.78558 6.76215 0.015921 0.014293 -0.004071 12.74263 4.78558 2.59434 -0.015921 0.014293 0.004071 13.20589 -0.00000 7.64164 0.012111 0.000000 -0.010870 5.78271 -0.00000 1.71485 -0.012111 0.000000 0.010870 12.23492 -0.00000 8.91741 0.010467 0.000000 -0.003157 6.75367 -0.00000 0.43908 -0.010467 0.000000 0.003157 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1820351199 eV energy without entropy= -689.1820351199 energy(sigma->0) = -689.18203512 d Force = 0.2142847E-02[ 0.166E-02, 0.263E-02] d Energy = 0.2098302E-02 0.445E-04 d Force =-0.2787409E+01[-0.279E+01,-0.279E+01] d Ewald =-0.4045123E+01 0.126E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002098 1 .order -0.002090 -0.002520 -0.001661 (g-gl).g = 0.747E-02 g.g = 0.742E-02 gl.gl = 0.797E-02 g(Force) = 0.698E-02 g(Stress)= 0.445E-03 ortho = 0.787E-05 gamma = 0.93698 trial = 0.33900 opt step = 0.99498 (harmonic = 0.99498) maximal distance =0.01233757 next E = -689.183634 (d E = -0.00370) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1917862E-03 (-0.3164920E+00) number of electron 559.9999986 magnetization augmentation part 35.1298404 magnetization free energy = -0.676809137707E+03 energy without entropy= -0.676809137707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.5732878E-02 (-0.7146400E-02) number of electron 559.9999986 magnetization augmentation part 35.1227842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.676814870585E+03 energy without entropy= -0.676814870585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6009280E-03 (-0.1462291E-03) number of electron 559.9999986 magnetization augmentation part 35.1214765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 1.0182 1.9307 free energy = -0.676814269657E+03 energy without entropy= -0.676814269657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1947762E-03 (-0.1036653E-03) number of electron 559.9999986 magnetization augmentation part 35.1223155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.2072 0.9544 0.9544 free energy = -0.676814074880E+03 energy without entropy= -0.676814074880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3054323E-05 (-0.1652703E-04) number of electron 559.9999986 magnetization augmentation part 35.1224127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 2.2949 1.0724 1.0724 0.8580 free energy = -0.676814077935E+03 energy without entropy= -0.676814077935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.2384739E-05 (-0.3123336E-05) number of electron 559.9999986 magnetization augmentation part 35.1224127 magnetization free energy = -0.676814075550E+03 energy without entropy= -0.676814075550E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4980 2 -35.4980 3 -35.1378 4 -35.1378 5 -35.0452 6 -35.0452 7 -35.0452 8 -35.0452 9 -39.0960 10 -39.1937 11 -39.0506 12 -39.0506 13 -39.0380 14 -39.0380 15 -39.0380 16 -39.0380 17 -95.1197 18 -95.1197 19 -95.1197 20 -95.1197 21 -94.8574 22 -94.8574 23 -94.8574 24 -94.8574 25 -93.8471 26 -93.8471 27 -93.3523 28 -93.3523 29 -93.2359 30 -93.2359 31 -93.2359 32 -93.2359 33 -74.4330 34 -74.4330 35 -74.4330 36 -74.4330 37 -74.6079 38 -74.6079 39 -74.6079 40 -74.6079 41 -74.5904 42 -74.5904 43 -74.5904 44 -74.5904 45 -74.7922 46 -74.7922 47 -74.7922 48 -74.7922 49 -74.5922 50 -74.5922 51 -74.5922 52 -74.5922 53 -74.4999 54 -74.4999 55 -74.4999 56 -74.4999 57 -74.6952 58 -74.6952 59 -74.6952 60 -74.6952 61 -74.1657 62 -74.1657 63 -74.1657 64 -74.1657 65 -75.2009 66 -75.2009 67 -74.8675 68 -74.8675 69 -75.0800 70 -75.0800 71 -75.0800 72 -75.0800 73 -74.8534 74 -74.8534 75 -74.8534 76 -74.8534 77 -75.2822 78 -75.2822 79 -75.2822 80 -75.2822 81 -75.1304 82 -75.1304 83 -75.1304 84 -75.1304 85 -75.0544 86 -75.0544 87 -38.7240 88 -38.7240 89 -39.0836 90 -39.0836 91 -38.0192 92 -38.0192 93 -38.9496 94 -38.9496 95 -38.2319 96 -38.2319 97 -38.2319 98 -38.2319 99 -38.5491 100 -38.5491 101 -38.5491 102 -38.5491 103 -38.2561 104 -38.2561 105 -38.2561 106 -38.2561 107 -38.4913 108 -38.4913 109 -38.4913 110 -38.4913 111 -39.0433 112 -39.0433 113 -39.0433 114 -39.0433 115 -38.7258 116 -38.7258 117 -38.7258 118 -38.7258 119 -38.6430 120 -38.6429 121 -38.6430 122 -38.6429 123 -38.4712 124 -38.4712 125 -38.4712 126 -38.4712 127 -38.5595 128 -38.5595 129 -38.7244 130 -38.7244 E-fermi : -0.2359 XC(G=0): -8.5436 alpha+bet : -7.7272 Fermi energy: -0.2358647810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2156 2.00000 2 -28.2156 2.00000 3 -27.8722 2.00000 4 -27.8722 2.00000 5 -27.7749 2.00000 6 -27.7748 2.00000 7 -27.7691 2.00000 8 -27.7690 2.00000 9 -23.5491 2.00000 10 -23.5401 2.00000 11 -23.4837 2.00000 12 -23.4806 2.00000 13 -23.2590 2.00000 14 -23.2533 2.00000 15 -23.1992 2.00000 16 -23.1947 2.00000 17 -20.0672 2.00000 18 -20.0435 2.00000 19 -19.9941 2.00000 20 -19.9745 2.00000 21 -19.9368 2.00000 22 -19.9137 2.00000 23 -19.9014 2.00000 24 -19.8979 2.00000 25 -19.8312 2.00000 26 -19.8180 2.00000 27 -19.8150 2.00000 28 -19.8101 2.00000 29 -19.6944 2.00000 30 -19.6892 2.00000 31 -19.6810 2.00000 32 -19.6736 2.00000 33 -19.6710 2.00000 34 -19.6471 2.00000 35 -19.6454 2.00000 36 -19.6391 2.00000 37 -19.4093 2.00000 38 -19.3637 2.00000 39 -19.3624 2.00000 40 -19.3472 2.00000 41 -19.3168 2.00000 42 -19.3163 2.00000 43 -19.2866 2.00000 44 -19.2809 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0.010616 0.017606 -0.006639 12.74048 4.79057 2.59864 -0.010616 0.017606 0.006639 13.20752 -0.00000 7.64177 -0.001654 0.000000 -0.010039 5.77859 -0.00000 1.71879 0.001654 0.000000 0.010039 12.23660 -0.00000 8.91779 0.006994 0.000000 -0.015314 6.74952 -0.00000 0.44276 -0.006994 0.000000 0.015314 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1836128300 eV energy without entropy= -689.1836128300 energy(sigma->0) = -689.18361283 d Force = 0.1342098E-02[-0.522E-03, 0.321E-02] d Energy = 0.1577710E-02-0.236E-03 d Force =-0.5410746E+01[-0.542E+01,-0.540E+01] d Ewald =-0.7837163E+01 0.243E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2455063E-02 (-0.3920588E-01) number of electron 559.9999985 magnetization augmentation part 35.1255932 magnetization free energy = -0.676816532998E+03 energy without entropy= -0.676816532998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6685718E-03 (-0.9123759E-03) number of electron 559.9999985 magnetization augmentation part 35.1226075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.676817201569E+03 energy without entropy= -0.676817201569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8335180E-04 (-0.2204622E-04) number of electron 559.9999985 magnetization augmentation part 35.1217318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 1.0746 1.6941 free energy = -0.676817118218E+03 energy without entropy= -0.676817118218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2752583E-04 (-0.1302538E-04) number of electron 559.9999985 magnetization augmentation part 35.1219376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 2.1263 0.9872 0.9872 free energy = -0.676817090692E+03 energy without entropy= -0.676817090692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.1674969E-05 (-0.1805178E-05) number of electron 559.9999985 magnetization augmentation part 35.1219376 magnetization free energy = -0.676817089017E+03 energy without entropy= -0.676817089017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4979 2 -35.4979 3 -35.1367 4 -35.1367 5 -35.0453 6 -35.0453 7 -35.0453 8 -35.0453 9 -39.1005 10 -39.1946 11 -39.0514 12 -39.0514 13 -39.0363 14 -39.0363 15 -39.0363 16 -39.0363 17 -95.1223 18 -95.1223 19 -95.1223 20 -95.1223 21 -94.8562 22 -94.8562 23 -94.8562 24 -94.8562 25 -93.8486 26 -93.8486 27 -93.3535 28 -93.3535 29 -93.2355 30 -93.2355 31 -93.2355 32 -93.2355 33 -74.4266 34 -74.4266 35 -74.4266 36 -74.4266 37 -74.6092 38 -74.6093 39 -74.6092 40 -74.6093 41 -74.5957 42 -74.5957 43 -74.5957 44 -74.5957 45 -74.7937 46 -74.7937 47 -74.7937 48 -74.7937 49 -74.5917 50 -74.5917 51 -74.5917 52 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0.011127 0.016177 -0.007234 12.73951 4.79258 2.60020 -0.011127 0.016177 0.007234 13.20792 -0.00000 7.64179 0.000849 0.000000 -0.010757 5.77708 -0.00000 1.72024 -0.000849 -0.000000 0.010757 12.23707 -0.00000 8.91789 0.006456 0.000000 -0.012328 6.74792 -0.00000 0.44414 -0.006456 -0.000000 0.012328 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1850906630 eV energy without entropy= -689.1850906630 energy(sigma->0) = -689.18509066 d Force = 0.1315509E-02[ 0.112E-02, 0.151E-02] d Energy = 0.1477833E-02-0.162E-03 d Force =-0.1192018E+01[-0.119E+01,-0.119E+01] d Ewald =-0.2288806E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001478 1 .order -0.001466 -0.001688 -0.001244 (g-gl).g = 0.144E-01 g.g = 0.143E-01 gl.gl = 0.742E-02 g(Force) = 0.141E-01 g(Stress)= 0.203E-03 ortho =-0.140E-03 gamma = 1.93454 trial = 0.11991 opt step = 0.45587 (harmonic = 0.45587) maximal distance =0.01078215 next E = -689.186821 (d E = -0.00321) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1783909E-02 (-0.3072703E+00) number of electron 559.9999983 magnetization augmentation part 35.1308425 magnetization free energy = -0.676818874601E+03 energy without entropy= -0.676818874601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5185551E-02 (-0.7106023E-02) number of electron 559.9999983 magnetization augmentation part 35.1224219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 0.9557 free energy = -0.676824060151E+03 energy without entropy= -0.676824060151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6780258E-03 (-0.1724201E-03) number of electron 559.9999983 magnetization augmentation part 35.1196884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 1.0747 1.6914 free energy = -0.676823382126E+03 energy without entropy= -0.676823382126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2186794E-03 (-0.1034306E-03) number of electron 559.9999983 magnetization augmentation part 35.1201496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.1240 0.9889 0.9889 free energy = -0.676823163446E+03 energy without entropy= -0.676823163446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.6994494E-05 (-0.1564178E-04) number of electron 559.9999983 magnetization augmentation part 35.1205183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 2.3583 1.0974 1.0974 0.8223 free energy = -0.676823156452E+03 energy without entropy= -0.676823156452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.2086526E-06 (-0.3042931E-05) number of electron 559.9999983 magnetization augmentation part 35.1205183 magnetization free energy = -0.676823156243E+03 energy without entropy= -0.676823156243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4970 2 -35.4970 3 -35.1361 4 -35.1361 5 -35.0460 6 -35.0460 7 -35.0460 8 -35.0460 9 -39.1109 10 -39.1999 11 -39.0533 12 -39.0533 13 -39.0309 14 -39.0309 15 -39.0309 16 -39.0309 17 -95.1281 18 -95.1281 19 -95.1281 20 -95.1281 21 -94.8537 22 -94.8537 23 -94.8537 24 -94.8537 25 -93.8533 26 -93.8533 27 -93.3572 28 -93.3572 29 -93.2344 30 -93.2344 31 -93.2344 32 -93.2344 33 -74.4073 34 -74.4073 35 -74.4073 36 -74.4073 37 -74.6119 38 -74.6119 39 -74.6119 40 -74.6119 41 -74.6105 42 -74.6105 43 -74.6105 44 -74.6105 45 -74.7983 46 -74.7983 47 -74.7983 48 -74.7983 49 -74.5945 50 -74.5945 51 -74.5945 52 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1075658E-02 (-0.5222781E-02) number of electron 559.9999983 magnetization augmentation part 35.1224234 magnetization free energy = -0.676824232110E+03 energy without entropy= -0.676824232110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1013289E-03 (-0.1314760E-03) number of electron 559.9999983 magnetization augmentation part 35.1211408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 0.9837 free energy = -0.676824333439E+03 energy without entropy= -0.676824333439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1065747E-04 (-0.3159655E-05) number of electron 559.9999983 magnetization augmentation part 35.1205798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 1.0538 1.9484 free energy = -0.676824322782E+03 energy without entropy= -0.676824322782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3489651E-05 (-0.1508688E-05) number of electron 559.9999983 magnetization augmentation part 35.1205798 magnetization free energy = -0.676824319292E+03 energy without entropy= -0.676824319292E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4972 2 -35.4972 3 -35.1352 4 -35.1352 5 -35.0459 6 -35.0459 7 -35.0459 8 -35.0459 9 -39.1139 10 -39.2001 11 -39.0535 12 -39.0535 13 -39.0312 14 -39.0312 15 -39.0312 16 -39.0312 17 -95.1286 18 -95.1286 19 -95.1286 20 -95.1286 21 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2.02667 6.26277 -0.001721 -0.007952 0.006918 25.22879 5.99872 6.16514 -0.001721 0.007952 0.006918 13.64846 5.99872 3.00616 0.001721 0.007952 -0.006918 22.68427 3.22635 2.50749 -0.015024 -0.010314 0.008048 16.19298 3.22635 6.66382 0.015024 -0.010314 -0.008048 6.24521 4.79904 6.76144 0.015024 0.010314 -0.008048 12.73650 4.79904 2.60511 -0.015024 0.010314 0.008048 13.20941 -0.00000 7.64164 0.010992 0.000000 -0.012114 5.77230 -0.00000 1.72492 -0.010992 0.000000 0.012114 12.23875 -0.00000 8.91805 0.006319 0.000000 0.000426 6.74296 -0.00000 0.44850 -0.006319 0.000000 -0.000426 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1874044610 eV energy without entropy= -689.1874044610 energy(sigma->0) = -689.18740446 d Force = 0.5878307E-03[ 0.483E-03, 0.693E-03] d Energy = 0.5807189E-03 0.711E-05 d Force =-0.1929939E+00[-0.193E+00,-0.193E+00] d Ewald =-0.6454072E+00 0.452E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000581 1 .order -0.000573 -0.000679 -0.000467 (g-gl).g = 0.329E-02 g.g = 0.369E-02 gl.gl = 0.143E-01 g(Force) = 0.366E-02 g(Stress)= 0.289E-04 ortho =-0.281E-03 gamma = 0.22942 trial = 0.18710 opt step = 0.59918 (harmonic = 0.59918) maximal distance =0.00330220 next E = -689.187910 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1408166E-02 (-0.2519818E-01) number of electron 559.9999983 magnetization augmentation part 35.1243125 magnetization free energy = -0.676825730947E+03 energy without entropy= -0.676825730947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4726531E-03 (-0.6227726E-03) number of electron 559.9999983 magnetization augmentation part 35.1213540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 1.0036 free energy = -0.676826203600E+03 energy without entropy= -0.676826203600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5360040E-04 (-0.1620411E-04) number of electron 559.9999983 magnetization augmentation part 35.1200205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 1.0657 1.8823 free energy = -0.676826150000E+03 energy without entropy= -0.676826150000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1546078E-04 (-0.7087759E-05) number of electron 559.9999983 magnetization augmentation part 35.1204730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 2.3304 1.0182 1.0182 free energy = -0.676826134539E+03 energy without entropy= -0.676826134539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4198810E-06 (-0.1015411E-05) number of electron 559.9999983 magnetization augmentation part 35.1204730 magnetization free energy = -0.676826134119E+03 energy without entropy= -0.676826134119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2921152 Edisp (eV): -12.36180 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.94559 1131.94559 1131.94559 Ewald -5210.37349 -8221.72402 -7155.38629 0.00000 -0.00000 375.33632 Hartree 6003.77531 3978.84789 4403.85213 -0.00004 0.00001 261.92605 E(xc) -2508.46362 -2513.22493 -2509.48254 0.00012 0.00001 1.12757 Local -9049.31607 -4230.56964 -5503.93255 0.00120 -0.00000 -621.59970 n-local -685.80358 -694.84433 -685.32116 0.00386 -0.00205 -2.23581 augment 157.41266 170.97554 156.04381 0.00017 -0.00030 -0.27621 Kinetic 10174.76750 10393.35828 10176.27626 0.06631 -0.00005 -14.90408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93855 -14.95280 -13.67469 -0.00000 0.00000 0.45722 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-0.015035 20.17218 1.69637 7.01924 0.023467 0.008616 0.003141 18.70375 1.69637 2.15411 -0.023467 0.008616 -0.003141 8.75647 6.33049 2.25114 -0.023467 -0.008616 -0.003141 10.22490 6.33049 7.11627 0.023467 -0.008616 0.003141 3.70108 2.02625 3.10414 -0.000537 0.030478 -0.003136 15.28028 2.02625 6.26326 0.000537 0.030478 0.003136 25.22757 6.00060 6.16624 0.000537 -0.030478 0.003136 13.64837 6.00060 3.00712 -0.000537 -0.030478 -0.003136 22.68319 3.22603 2.50930 -0.020042 -0.006532 0.005546 16.19275 3.22603 6.66406 0.020042 -0.006532 -0.005546 6.24546 4.80083 6.76108 0.020042 0.006532 -0.005546 12.73590 4.80083 2.60632 -0.020042 0.006532 0.005546 13.21022 -0.00000 7.64118 0.019018 0.000000 -0.011065 5.77114 -0.00000 1.72622 -0.019018 -0.000000 0.011065 12.23952 -0.00000 8.91785 0.009665 0.000000 0.009748 6.74184 -0.00000 0.44956 -0.009665 0.000000 -0.009748 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1879342632 eV energy without entropy= -689.1879342632 energy(sigma->0) = -689.18793426 d Force = 0.5673240E-03[ 0.714E-04, 0.106E-02] d Energy = 0.5298022E-03 0.375E-04 d Force =-0.4287060E+00[-0.431E+00,-0.426E+00] d Ewald =-0.1424791E+01 0.996E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1357443E-02 (-0.6214031E-02) number of electron 559.9999983 magnetization augmentation part 35.1219769 magnetization free energy = -0.676827491982E+03 energy without entropy= -0.676827491982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1131951E-03 (-0.1431178E-03) number of electron 559.9999983 magnetization augmentation part 35.1204486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 0.8824 free energy = -0.676827605177E+03 energy without entropy= -0.676827605177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.9179690E-05 (-0.2661094E-05) number of electron 559.9999983 magnetization augmentation part 35.1204486 magnetization free energy = -0.676827595997E+03 energy without entropy= -0.676827595997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4976 2 -35.4976 3 -35.1337 4 -35.1337 5 -35.0465 6 -35.0465 7 -35.0465 8 -35.0465 9 -39.1207 10 -39.2006 11 -39.0541 12 -39.0541 13 -39.0336 14 -39.0336 15 -39.0336 16 -39.0336 17 -95.1306 18 -95.1306 19 -95.1306 20 -95.1306 21 -94.8571 22 -94.8571 23 -94.8571 24 -94.8571 25 -93.8554 26 -93.8554 27 -93.3510 28 -93.3510 29 -93.2366 30 -93.2366 31 -93.2366 32 -93.2366 33 -74.4121 34 -74.4121 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3.22580 2.51000 -0.018189 -0.007253 0.006021 16.19274 3.22580 6.66409 0.018189 -0.007253 -0.006021 6.24567 4.80165 6.76094 0.018189 0.007253 -0.006021 12.73546 4.80165 2.60685 -0.018189 0.007253 0.006021 13.21067 -0.00000 7.64090 0.018534 0.000000 -0.009055 5.77045 -0.00000 1.72688 -0.018534 0.000000 0.009055 12.23986 -0.00000 8.91787 0.011469 0.000000 0.008047 6.74126 -0.00000 0.44992 -0.011469 0.000000 -0.008047 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1886055322 eV energy without entropy= -689.1886055322 energy(sigma->0) = -689.18860553 d Force = 0.6790501E-03[ 0.634E-03, 0.725E-03] d Energy = 0.6712691E-03 0.778E-05 d Force =-0.4846672E+00[-0.485E+00,-0.485E+00] d Ewald =-0.9908300E+00 0.506E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000671 1 .order -0.000665 -0.000706 -0.000624 (g-gl).g = 0.457E-02 g.g = 0.462E-02 gl.gl = 0.369E-02 g(Force) = 0.455E-02 g(Stress)= 0.724E-04 ortho = 0.157E-04 gamma = 1.23815 trial = 0.15207 opt step = 0.60829 (harmonic = 1.31205) maximal distance =0.00464550 next E = -689.190979 (d E = -0.00305) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2932714E-02 (-0.5540466E-01) number of electron 559.9999984 magnetization augmentation part 35.1246231 magnetization free energy = -0.676830537891E+03 energy without entropy= -0.676830537891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9546390E-03 (-0.1241359E-02) number of electron 559.9999984 magnetization augmentation part 35.1197515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 0.8852 free energy = -0.676831492530E+03 energy without entropy= -0.676831492530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8323672E-04 (-0.2624423E-04) number of electron 559.9999984 magnetization augmentation part 35.1184581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 1.0618 1.8055 free energy = -0.676831409293E+03 energy without entropy= -0.676831409293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3102198E-04 (-0.1835317E-04) number of electron 559.9999984 magnetization augmentation part 35.1191425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.2078 1.0176 0.8773 free energy = -0.676831378271E+03 energy without entropy= -0.676831378271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2228917E-06 (-0.2997953E-05) number of electron 559.9999984 magnetization augmentation part 35.1191425 magnetization free energy = -0.676831378494E+03 energy without entropy= -0.676831378494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4981 2 -35.4981 3 -35.1335 4 -35.1335 5 -35.0491 6 -35.0491 7 -35.0491 8 -35.0491 9 -39.1222 10 -39.1958 11 -39.0578 12 -39.0578 13 -39.0346 14 -39.0346 15 -39.0346 16 -39.0346 17 -95.1294 18 -95.1294 19 -95.1294 20 -95.1294 21 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15.27873 2.02631 6.26413 0.000649 0.008021 0.003964 25.22516 6.00290 6.16782 0.000649 -0.008021 0.003964 13.64809 6.00290 3.00847 -0.000649 -0.008021 -0.003964 22.68055 3.22511 2.51209 -0.012707 -0.010113 0.007922 16.19270 3.22511 6.66420 0.012707 -0.010113 -0.007922 6.24627 4.80410 6.76051 0.012707 0.010113 -0.007922 12.73413 4.80410 2.60841 -0.012707 0.010113 0.007922 13.21201 -0.00000 7.64007 0.018077 -0.000000 -0.003823 5.76839 -0.00000 1.72885 -0.018077 -0.000000 0.003823 12.24089 -0.00000 8.91793 0.017278 -0.000000 0.000039 6.73951 -0.00000 0.45099 -0.017278 -0.000000 -0.000039 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1900092938 eV energy without entropy= -689.1900092938 energy(sigma->0) = -689.19000929 d Force = 0.1452680E-02[ 0.100E-02, 0.190E-02] d Energy = 0.1403762E-02 0.489E-04 d Force =-0.1452558E+01[-0.145E+01,-0.145E+01] d Ewald =-0.2970513E+01 0.152E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1399781E-02 (-0.2232704E+00) number of electron 559.9999984 magnetization augmentation part 35.1281462 magnetization free energy = -0.676832778053E+03 energy without entropy= -0.676832778053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3988661E-02 (-0.5101726E-02) number of electron 559.9999984 magnetization augmentation part 35.1182773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 0.8742 free energy = -0.676836766714E+03 energy without entropy= -0.676836766714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3433695E-03 (-0.1025723E-03) number of electron 559.9999984 magnetization augmentation part 35.1155101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 1.0605 1.8000 free energy = -0.676836423345E+03 energy without entropy= -0.676836423345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1298693E-03 (-0.7486755E-04) number of electron 559.9999984 magnetization augmentation part 35.1167500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 2.1928 1.0273 0.8721 free energy = -0.676836293475E+03 energy without entropy= -0.676836293475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5336784E-05 (-0.1280455E-04) number of electron 559.9999984 magnetization augmentation part 35.1172700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 2.3506 1.1066 1.1066 0.7945 free energy = -0.676836298812E+03 energy without entropy= -0.676836298812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.2430679E-05 (-0.2627372E-05) number of electron 559.9999984 magnetization augmentation part 35.1172700 magnetization free energy = -0.676836296381E+03 energy without entropy= -0.676836296381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5004 2 -35.5004 3 -35.1348 4 -35.1348 5 -35.0557 6 -35.0557 7 -35.0557 8 -35.0557 9 -39.1246 10 -39.1869 11 -39.0653 12 -39.0653 13 -39.0364 14 -39.0364 15 -39.0364 16 -39.0364 17 -95.1289 18 -95.1289 19 -95.1289 20 -95.1289 21 -94.8628 22 -94.8628 23 -94.8628 24 -94.8628 25 -93.8544 26 -93.8544 27 -93.3480 28 -93.3480 29 -93.2429 30 -93.2429 31 -93.2429 32 -93.2429 33 -74.4318 34 -74.4318 35 -74.4318 36 -74.4318 37 -74.6210 38 -74.6210 39 -74.6210 40 -74.6210 41 -74.5950 42 -74.5950 43 -74.5950 44 -74.5950 45 -74.7966 46 -74.7966 47 -74.7966 48 -74.7966 49 -74.5841 50 -74.5841 51 -74.5841 52 -74.5841 53 -74.4916 54 -74.4916 55 -74.4916 56 -74.4916 57 -74.7050 58 -74.7050 59 -74.7050 60 -74.7050 61 -74.1921 62 -74.1921 63 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0.147E-10 0.789E-11 -.325E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43984 -0.00000 3.88244 -0.006082 0.000000 0.010583 5.53911 -0.00000 5.48875 0.006082 0.000000 -0.010583 2.94659 -0.00000 8.86284 -0.009738 0.000000 0.005053 16.03236 -0.00000 0.50836 0.009738 0.000000 -0.005053 22.99887 4.94739 7.82134 0.005425 -0.001976 -0.008473 15.87034 4.94739 1.35936 -0.005425 -0.001976 0.008473 5.92521 3.08535 1.45461 -0.005425 0.001976 0.008473 13.05374 3.08535 7.91658 0.005425 0.001976 -0.008473 9.48948 -0.00000 4.68560 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.51691 4.01637 4.73322 0.000000 0.000000 0.000000 14.46204 4.01637 4.63797 0.000000 0.000000 0.000000 19.69806 4.02228 2.16846 0.011354 0.006661 0.009414 19.17115 4.02228 7.01224 -0.011354 0.006661 -0.009414 9.22602 4.01046 7.10749 -0.011354 -0.006661 -0.009414 9.75293 4.01046 2.26371 0.011354 -0.006661 0.009414 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12.24294 -0.00000 8.91806 0.028845 0.000000 -0.013576 6.73601 -0.00000 0.45313 -0.028845 0.000000 0.013576 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1901387857 eV energy without entropy= -689.1901387857 energy(sigma->0) = -689.19013879 d Force = 0.2768935E-03[-0.146E-02, 0.201E-02] d Energy = 0.1294919E-03 0.147E-03 d Force =-0.2898041E+01[-0.289E+01,-0.290E+01] d Ewald =-0.5931821E+01 0.303E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2684294E-02 (-0.5090661E-01) number of electron 559.9999984 magnetization augmentation part 35.1132445 magnetization free energy = -0.676833614518E+03 energy without entropy= -0.676833614518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8825617E-03 (-0.1154621E-02) number of electron 559.9999984 magnetization augmentation part 35.1180780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 0.8680 free energy = -0.676834497079E+03 energy without entropy= -0.676834497079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8236892E-04 (-0.2339662E-04) number of electron 559.9999984 magnetization augmentation part 35.1192489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 1.0627 1.7853 free energy = -0.676834414711E+03 energy without entropy= -0.676834414711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3057816E-04 (-0.1756880E-04) number of electron 559.9999984 magnetization augmentation part 35.1186104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 2.1677 1.0312 0.8600 free energy = -0.676834384132E+03 energy without entropy= -0.676834384132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3120607E-05 (-0.2823221E-05) number of electron 559.9999984 magnetization augmentation part 35.1186104 magnetization free energy = -0.676834387253E+03 energy without entropy= -0.676834387253E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4998 2 -35.4998 3 -35.1345 4 -35.1345 5 -35.0539 6 -35.0539 7 -35.0539 8 -35.0539 9 -39.1226 10 -39.1897 11 -39.0623 12 -39.0623 13 -39.0349 14 -39.0349 15 -39.0349 16 -39.0349 17 -95.1296 18 -95.1296 19 -95.1296 20 -95.1296 21 -94.8606 22 -94.8606 23 -94.8606 24 -94.8606 25 -93.8548 26 -93.8548 27 -93.3491 28 -93.3491 29 -93.2415 30 -93.2415 31 -93.2415 32 -93.2415 33 -74.4250 34 -74.4250 35 -74.4250 36 -74.4250 37 -74.6196 38 -74.6196 39 -74.6196 40 -74.6196 41 -74.6001 42 -74.6001 43 -74.6001 44 -74.6001 45 -74.7983 46 -74.7983 47 -74.7983 48 -74.7983 49 -74.5866 50 -74.5866 51 -74.5866 52 -74.5866 53 -74.4968 54 -74.4968 55 -74.4968 56 -74.4968 57 -74.7006 58 -74.7006 59 -74.7006 60 -74.7006 61 -74.1849 62 -74.1849 63 -74.1849 64 -74.1849 65 -75.2097 66 -75.2097 67 -74.8758 68 -74.8758 69 -75.0950 70 -75.0950 71 -75.0950 72 -75.0950 73 -74.8528 74 -74.8528 75 -74.8528 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6.73768 -0.00000 0.45211 -0.023472 -0.000000 0.006475 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1905237723 eV energy without entropy= -689.1905237723 energy(sigma->0) = -689.19052377 d Force = 0.2874971E-03[-0.121E-03, 0.696E-03] d Energy = 0.3849866E-03-0.975E-04 d Force = 0.1382260E+01[ 0.138E+01, 0.138E+01] d Ewald = 0.2832926E+01-0.145E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1385848E-02 (-0.1209267E-01) number of electron 559.9999984 magnetization augmentation part 35.1202246 magnetization free energy = -0.676835769980E+03 energy without entropy= -0.676835769980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2502028E-03 (-0.2951927E-03) number of electron 559.9999984 magnetization augmentation part 35.1182451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9330 0.9330 free energy = -0.676836020183E+03 energy without entropy= -0.676836020183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2127142E-04 (-0.5319548E-05) number of electron 559.9999984 magnetization augmentation part 35.1180194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 1.0714 1.8455 free energy = -0.676835998912E+03 energy without entropy= -0.676835998912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6889364E-05 (-0.4291897E-05) number of electron 559.9999984 magnetization augmentation part 35.1180194 magnetization free energy = -0.676835992022E+03 energy without entropy= -0.676835992022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4993 2 -35.4993 3 -35.1347 4 -35.1347 5 -35.0534 6 -35.0534 7 -35.0534 8 -35.0534 9 -39.1227 10 -39.1923 11 -39.0615 12 -39.0615 13 -39.0366 14 -39.0366 15 -39.0366 16 -39.0366 17 -95.1293 18 -95.1293 19 -95.1293 20 -95.1293 21 -94.8603 22 -94.8603 23 -94.8603 24 -94.8603 25 -93.8556 26 -93.8556 27 -93.3503 28 -93.3503 29 -93.2408 30 -93.2408 31 -93.2408 32 -93.2408 33 -74.4235 34 -74.4235 35 -74.4235 36 -74.4235 37 -74.6203 38 -74.6203 39 -74.6203 40 -74.6203 41 -74.6015 42 -74.6015 43 -74.6015 44 -74.6015 45 -74.7982 46 -74.7982 47 -74.7982 48 -74.7982 49 -74.5887 50 -74.5887 51 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6.10798 0.023654 0.021675 0.012457 15.33953 2.73493 3.26234 -0.023654 0.021675 -0.012457 25.28503 5.29678 3.16672 -0.023654 -0.021675 -0.012457 13.58528 5.29678 6.01235 0.023654 -0.021675 0.012457 20.41783 5.84753 1.50581 0.006146 -0.000340 0.006507 18.45248 5.84753 7.67326 -0.006146 -0.000340 -0.006507 8.50698 2.18418 7.76889 -0.006146 0.000340 -0.006507 10.47232 2.18418 1.60143 0.006146 0.000340 0.006507 19.83018 2.20603 6.24295 0.010467 -0.020323 -0.000062 19.04014 2.20603 2.93612 -0.010467 -0.020323 0.000062 9.09463 5.82568 3.03174 -0.010467 0.020323 0.000062 9.88467 5.82568 6.33858 0.010467 0.020323 -0.000062 3.62311 3.00913 3.18492 -0.013970 0.010781 -0.004965 15.35619 3.00913 6.18540 0.013970 0.010781 0.004965 25.30170 5.02258 6.08978 0.013970 -0.010781 0.004965 13.56861 5.02258 3.08929 -0.013970 -0.010781 -0.004965 12.26733 -0.00000 7.93713 -0.005911 -0.000000 -0.002508 6.71197 -0.00000 1.43319 0.005911 -0.000000 0.002508 1.70807 -0.00000 2.11407 0.013367 -0.000000 0.012098 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0.013397 0.010321 -0.009389 20.58761 6.28788 2.37474 0.006618 0.006461 0.000343 18.28270 6.28788 6.80433 -0.006618 0.006461 -0.000343 8.33719 1.74383 6.89995 -0.006618 -0.006461 -0.000343 10.64211 1.74383 2.47037 0.006618 -0.006461 0.000343 20.50585 2.14708 5.54282 -0.001722 0.007147 -0.011779 18.36446 2.14708 3.63625 0.001722 0.007147 0.011779 8.41896 5.88463 3.73187 0.001722 -0.007147 0.011779 10.56034 5.88463 5.63845 -0.001722 -0.007147 -0.011779 20.17388 1.69970 7.01787 0.013426 0.015044 -0.020891 18.69643 1.69970 2.16120 -0.013426 0.015044 0.020891 8.75093 6.33201 2.25682 -0.013426 -0.015044 0.020891 10.22838 6.33201 7.11350 0.013426 -0.015044 -0.020891 3.70229 2.02627 3.10541 -0.000861 -0.013490 -0.004756 15.27701 2.02627 6.26491 0.000861 -0.013490 0.004756 25.22252 6.00544 6.16928 0.000861 0.013490 0.004756 13.64779 6.00544 3.00979 -0.000861 0.013490 -0.004756 22.67763 3.22396 2.51501 -0.007528 -0.012559 0.008875 16.19268 3.22396 6.66406 0.007528 -0.012559 -0.008875 6.24718 4.80775 6.75969 0.007528 0.012559 -0.008875 12.73213 4.80775 2.61063 -0.007528 0.012559 0.008875 13.21408 -0.00000 7.63864 0.010874 -0.000000 0.004934 5.76523 -0.00000 1.73168 -0.010874 -0.000000 -0.004934 12.24252 -0.00000 8.91777 0.024144 -0.000000 -0.006940 6.73678 -0.00000 0.45255 -0.024144 -0.000000 0.006940 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1913158147 eV energy without entropy= -689.1913158147 energy(sigma->0) = -689.19131581 d Force = 0.8044982E-03[ 0.664E-03, 0.945E-03] d Energy = 0.7920425E-03 0.125E-04 d Force =-0.1269676E+01[-0.127E+01,-0.127E+01] d Ewald =-0.1774802E+01 0.505E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000792 1 .order -0.000772 -0.000912 -0.000632 (g-gl).g = 0.713E-02 g.g = 0.688E-02 gl.gl = 0.462E-02 g(Force) = 0.679E-02 g(Stress)= 0.894E-04 ortho = 0.567E-04 gamma = 1.54308 trial = 0.13096 opt step = 0.42546 (harmonic = 0.42546) maximal distance =0.00503311 next E = -689.192006 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1576141E-02 (-0.6130882E-01) number of electron 559.9999985 magnetization augmentation part 35.1222599 magnetization free energy = -0.676837575053E+03 energy without entropy= -0.676837575053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1291136E-02 (-0.1518319E-02) number of electron 559.9999985 magnetization augmentation part 35.1179195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.676838866188E+03 energy without entropy= -0.676838866188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9874097E-04 (-0.2679771E-04) number of electron 559.9999985 magnetization augmentation part 35.1176077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 1.0612 1.8979 free energy = -0.676838767447E+03 energy without entropy= -0.676838767447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2722206E-04 (-0.2133992E-04) number of electron 559.9999985 magnetization augmentation part 35.1183073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.1867 1.0380 0.9168 free energy = -0.676838740225E+03 energy without entropy= -0.676838740225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1072971E-05 (-0.3318378E-05) number of electron 559.9999985 magnetization augmentation part 35.1183073 magnetization free energy = -0.676838741298E+03 energy without entropy= -0.676838741298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4983 2 -35.4983 3 -35.1355 4 -35.1355 5 -35.0529 6 -35.0529 7 -35.0529 8 -35.0529 9 -39.1220 10 -39.1977 11 -39.0596 12 -39.0596 13 -39.0399 14 -39.0399 15 -39.0399 16 -39.0399 17 -95.1293 18 -95.1293 19 -95.1293 20 -95.1293 21 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2.00000 227 -1.9101 2.00000 228 -1.8984 2.00000 229 -1.6904 2.00000 230 -1.6884 2.00000 231 -1.6847 2.00000 232 -1.6551 2.00000 233 -1.6220 2.00000 234 -1.6200 2.00000 235 -1.5659 2.00000 236 -1.5300 2.00000 237 -1.4295 2.00000 238 -1.4277 2.00000 239 -1.4154 2.00000 240 -1.3574 2.00000 241 -1.3207 2.00000 242 -1.3163 2.00000 243 -1.3095 2.00000 244 -1.3031 2.00000 245 -1.2758 2.00000 246 -1.2314 2.00000 247 -1.2215 2.00000 248 -1.2094 2.00000 249 -1.2089 2.00000 250 -1.1743 2.00000 251 -1.1460 2.00000 252 -1.1180 2.00000 253 -1.1164 2.00000 254 -1.0844 2.00000 255 -1.0825 2.00000 256 -1.0670 2.00000 257 -1.0553 2.00000 258 -1.0388 2.00000 259 -1.0339 2.00000 260 -1.0204 2.00000 261 -0.9932 2.00000 262 -0.9919 2.00000 263 -0.9826 2.00000 264 -0.9802 2.00000 265 -0.9784 2.00000 266 -0.9665 2.00000 267 -0.9112 2.00000 268 -0.9018 2.00000 269 -0.8767 2.00000 270 -0.8580 2.00000 271 -0.8192 2.00000 272 -0.8148 2.00000 273 -0.8140 2.00000 274 -0.7882 2.00000 275 -0.7112 2.00000 276 -0.7094 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6.10607 3.40223 -0.005984 -0.031595 -0.001788 13.06186 6.10607 5.77792 0.005984 -0.031595 0.001788 21.31261 5.81470 1.09062 0.015239 -0.012105 -0.016033 17.55584 5.81470 8.08953 -0.015239 -0.012105 0.016033 7.61089 2.21849 8.18486 -0.015239 0.012105 0.016033 11.36766 2.21849 1.18594 0.015239 0.012105 -0.016033 20.58668 6.28809 2.37627 -0.000408 0.005973 -0.002288 18.28178 6.28809 6.80388 0.000408 0.005973 0.002288 8.33682 1.74510 6.89920 0.000408 -0.005973 0.002288 10.64172 1.74510 2.47160 -0.000408 -0.005973 -0.002288 20.50637 2.15045 5.54201 -0.003885 0.005847 -0.009377 18.36208 2.15045 3.63814 0.003885 0.005847 0.009377 8.41713 5.88274 3.73346 0.003885 -0.005847 0.009377 10.56142 5.88274 5.63734 -0.003885 -0.005847 -0.009377 20.17464 1.70106 7.01658 0.018603 0.006934 -0.015088 18.69381 1.70106 2.16357 -0.018603 0.006934 0.015088 8.74886 6.33213 2.25890 -0.018603 -0.006934 0.015088 10.22968 6.33213 7.11190 0.018603 -0.006934 -0.015088 3.70268 2.02610 3.10567 -0.001105 -0.021764 -0.004873 15.27587 2.02610 6.26513 0.001105 -0.021764 0.004873 25.22082 6.00709 6.16980 0.001105 0.021764 0.004873 13.64763 6.00709 3.01035 -0.001105 0.021764 -0.004873 22.67570 3.22297 2.51664 -0.007091 -0.011926 0.007737 16.19275 3.22297 6.66351 0.007091 -0.011926 -0.007737 6.24780 4.81022 6.75884 0.007091 0.011926 -0.007737 12.73075 4.81022 2.61196 -0.007091 0.011926 0.007737 13.21561 -0.00000 7.63736 -0.004352 -0.000000 0.012059 5.76294 -0.00000 1.73344 0.004352 -0.000000 -0.012059 12.24379 -0.00000 8.91726 0.026314 -0.000000 -0.006607 6.73476 -0.00000 0.45354 -0.026314 -0.000000 0.006607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1922295183 eV energy without entropy= -689.1922295183 energy(sigma->0) = -689.19222952 d Force = 0.9350571E-03[ 0.378E-03, 0.149E-02] d Energy = 0.9137035E-03 0.214E-04 d Force =-0.2858113E+01[-0.286E+01,-0.286E+01] d Ewald =-0.3993675E+01 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4414332E-03 (-0.4262384E-02) number of electron 559.9999985 magnetization augmentation part 35.1193432 magnetization free energy = -0.676839181659E+03 energy without entropy= -0.676839181659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9408775E-04 (-0.1084672E-03) number of electron 559.9999985 magnetization augmentation part 35.1182375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.676839275746E+03 energy without entropy= -0.676839275746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.6111331E-05 (-0.1726907E-05) number of electron 559.9999985 magnetization augmentation part 35.1182375 magnetization free energy = -0.676839269635E+03 energy without entropy= -0.676839269635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4984 2 -35.4984 3 -35.1360 4 -35.1360 5 -35.0531 6 -35.0531 7 -35.0531 8 -35.0531 9 -39.1218 10 -39.1990 11 -39.0593 12 -39.0593 13 -39.0407 14 -39.0407 15 -39.0407 16 -39.0407 17 -95.1299 18 -95.1299 19 -95.1299 20 -95.1299 21 -94.8610 22 -94.8610 23 -94.8610 24 -94.8610 25 -93.8591 26 -93.8591 27 -93.3539 28 -93.3539 29 -93.2398 30 -93.2398 31 -93.2398 32 -93.2398 33 -74.4173 34 -74.4173 35 -74.4173 36 -74.4173 37 -74.6223 38 -74.6223 39 -74.6223 40 -74.6223 41 -74.6067 42 -74.6067 43 -74.6067 44 -74.6067 45 -74.7967 46 -74.7967 47 -74.7967 48 -74.7967 49 -74.5962 50 -74.5962 51 -74.5962 52 -74.5962 53 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alpha+bet : -7.7185 Fermi energy: -0.2490873910 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2158 2.00000 2 -28.2158 2.00000 3 -27.8708 2.00000 4 -27.8707 2.00000 5 -27.7829 2.00000 6 -27.7829 2.00000 7 -27.7770 2.00000 8 -27.7769 2.00000 9 -23.5507 2.00000 10 -23.5419 2.00000 11 -23.4848 2.00000 12 -23.4819 2.00000 13 -23.2569 2.00000 14 -23.2511 2.00000 15 -23.1965 2.00000 16 -23.1919 2.00000 17 -20.0983 2.00000 18 -20.0735 2.00000 19 -20.0325 2.00000 20 -20.0098 2.00000 21 -19.9392 2.00000 22 -19.9166 2.00000 23 -19.9082 2.00000 24 -19.9066 2.00000 25 -19.8536 2.00000 26 -19.8344 2.00000 27 -19.8182 2.00000 28 -19.8177 2.00000 29 -19.7144 2.00000 30 -19.7109 2.00000 31 -19.6863 2.00000 32 -19.6794 2.00000 33 -19.6731 2.00000 34 -19.6624 2.00000 35 -19.6538 2.00000 36 -19.6451 2.00000 37 -19.4132 2.00000 38 -19.3736 2.00000 39 -19.3650 2.00000 40 -19.3561 2.00000 41 -19.3167 2.00000 42 -19.3162 2.00000 43 -19.2983 2.00000 44 -19.2933 2.00000 45 -19.2801 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0.00000 349 8.9299 0.00000 350 9.0246 0.00000 351 9.0303 0.00000 352 9.0337 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2158 2.00000 2 -28.2158 2.00000 3 -27.8707 2.00000 4 -27.8707 2.00000 5 -27.7829 2.00000 6 -27.7829 2.00000 7 -27.7770 2.00000 8 -27.7770 2.00000 9 -23.5500 2.00000 10 -23.5427 2.00000 11 -23.4856 2.00000 12 -23.4811 2.00000 13 -23.2573 2.00000 14 -23.2507 2.00000 15 -23.1961 2.00000 16 -23.1924 2.00000 17 -20.0982 2.00000 18 -20.0730 2.00000 19 -20.0328 2.00000 20 -20.0109 2.00000 21 -19.9364 2.00000 22 -19.9152 2.00000 23 -19.9100 2.00000 24 -19.9073 2.00000 25 -19.8541 2.00000 26 -19.8348 2.00000 27 -19.8187 2.00000 28 -19.8178 2.00000 29 -19.7128 2.00000 30 -19.7122 2.00000 31 -19.6897 2.00000 32 -19.6768 2.00000 33 -19.6701 2.00000 34 -19.6614 2.00000 35 -19.6579 2.00000 36 -19.6438 2.00000 37 -19.4111 2.00000 38 -19.3740 2.00000 39 -19.3671 2.00000 40 -19.3570 2.00000 41 -19.3210 2.00000 42 -19.3120 2.00000 43 -19.2965 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0.011615 -0.007269 12.73038 4.81086 2.61232 -0.007186 0.011615 0.007269 13.21601 -0.00000 7.63702 -0.008397 0.000000 0.014039 5.76233 -0.00000 1.73391 0.008397 0.000000 -0.014039 12.24412 -0.00000 8.91712 0.026783 0.000000 -0.005948 6.73422 -0.00000 0.45380 -0.026783 0.000000 0.005948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1922720963 eV energy without entropy= -689.1922720963 energy(sigma->0) = -689.19227210 d Force = 0.6102701E-04[ 0.224E-04, 0.996E-04] d Energy = 0.4257804E-04 0.184E-04 d Force =-0.7539382E+00[-0.754E+00,-0.754E+00] d Ewald =-0.1053296E+01 0.299E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1244636E-02 (-0.1285177E-01) number of electron 559.9999984 magnetization augmentation part 35.1204206 magnetization free energy = -0.676840520382E+03 energy without entropy= -0.676840520382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2413740E-03 (-0.2992859E-03) number of electron 559.9999984 magnetization augmentation part 35.1188528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 0.8565 free energy = -0.676840761756E+03 energy without entropy= -0.676840761756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1559271E-04 (-0.6827201E-05) number of electron 559.9999984 magnetization augmentation part 35.1188988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 1.0120 1.8817 free energy = -0.676840746163E+03 energy without entropy= -0.676840746163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.4971676E-05 (-0.5538629E-05) number of electron 559.9999984 magnetization augmentation part 35.1188988 magnetization free energy = -0.676840741192E+03 energy without entropy= -0.676840741192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4981 2 -35.4981 3 -35.1357 4 -35.1357 5 -35.0530 6 -35.0530 7 -35.0530 8 -35.0530 9 -39.1226 10 -39.2004 11 -39.0593 12 -39.0593 13 -39.0416 14 -39.0416 15 -39.0416 16 -39.0416 17 -95.1305 18 -95.1305 19 -95.1305 20 -95.1305 21 -94.8593 22 -94.8593 23 -94.8593 24 -94.8593 25 -93.8601 26 -93.8601 27 -93.3525 28 -93.3525 29 -93.2401 30 -93.2401 31 -93.2401 32 -93.2401 33 -74.4166 34 -74.4166 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-0.014943 -0.008325 0.002449 16.19213 3.22207 6.66254 0.014943 -0.008325 -0.002449 6.24786 4.81204 6.75806 0.014943 0.008325 -0.002449 12.72919 4.81204 2.61255 -0.014943 0.008325 0.002449 13.21595 -0.00000 7.63621 -0.006798 0.000000 0.013255 5.76110 -0.00000 1.73441 0.006798 0.000000 -0.013255 12.24426 -0.00000 8.91655 0.026384 0.000000 -0.010699 6.73279 -0.00000 0.45406 -0.026384 0.000000 0.010699 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1931430923 eV energy without entropy= -689.1931430923 energy(sigma->0) = -689.19314309 d Force = 0.8094005E-03[ 0.684E-03, 0.934E-03] d Energy = 0.8709960E-03-0.616E-04 d Force =-0.1279276E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1722003E+01 0.443E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000871 1 .order -0.000844 -0.000975 -0.000713 (g-gl).g = 0.466E-02 g.g = 0.471E-02 gl.gl = 0.688E-02 g(Force) = 0.435E-02 g(Stress)= 0.356E-03 ortho = 0.571E-04 gamma = 0.67701 trial = 0.20538 opt step = 0.76238 (harmonic = 0.76238) maximal distance =0.00625561 next E = -689.194082 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1203930E-02 (-0.9554610E-01) number of electron 559.9999983 magnetization augmentation part 35.1247835 magnetization free energy = -0.676841950094E+03 energy without entropy= -0.676841950094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1843258E-02 (-0.2275379E-02) number of electron 559.9999983 magnetization augmentation part 35.1204400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 0.8509 free energy = -0.676843793352E+03 energy without entropy= -0.676843793352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1232645E-03 (-0.5033317E-04) number of electron 559.9999983 magnetization augmentation part 35.1205137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 1.0092 1.8739 free energy = -0.676843670087E+03 energy without entropy= -0.676843670087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3776408E-04 (-0.4278716E-04) number of electron 559.9999983 magnetization augmentation part 35.1215398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.2133 0.9373 0.8362 free energy = -0.676843632323E+03 energy without entropy= -0.676843632323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1516120E-05 (-0.6546234E-05) number of electron 559.9999983 magnetization augmentation part 35.1215398 magnetization free energy = -0.676843630807E+03 energy without entropy= -0.676843630807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4988 2 -35.4988 3 -35.1353 4 -35.1353 5 -35.0540 6 -35.0540 7 -35.0540 8 -35.0540 9 -39.1266 10 -39.2020 11 -39.0602 12 -39.0602 13 -39.0435 14 -39.0435 15 -39.0435 16 -39.0435 17 -95.1329 18 -95.1329 19 -95.1329 20 -95.1329 21 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2.02471 6.26401 0.005830 0.026081 -0.001188 25.21383 6.01082 6.16773 0.005830 -0.026081 -0.001188 13.64535 6.01082 3.00947 -0.005830 -0.026081 0.001188 22.66877 3.22031 2.51691 -0.036469 0.000402 -0.010574 16.19041 3.22031 6.66028 0.036469 0.000402 0.010574 6.24759 4.81522 6.75657 0.036469 -0.000402 0.010574 12.72595 4.81522 2.61320 -0.036469 -0.000402 -0.010574 13.21580 -0.00000 7.63401 -0.002260 0.000000 0.011300 5.75775 -0.00000 1.73575 0.002260 0.000000 -0.011300 12.24464 -0.00000 8.91501 0.025411 0.000000 -0.023483 6.72891 -0.00000 0.45476 -0.025411 0.000000 0.023483 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1943977333 eV energy without entropy= -689.1943977333 energy(sigma->0) = -689.19439773 d Force = 0.1146638E-02[ 0.437E-03, 0.186E-02] d Energy = 0.1254641E-02-0.108E-03 d Force =-0.3468726E+01[-0.347E+01,-0.347E+01] d Ewald =-0.4669457E+01 0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1505679E-02 (-0.2986998E-01) number of electron 559.9999983 magnetization augmentation part 35.1215700 magnetization free energy = -0.676845138002E+03 energy without entropy= -0.676845138002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6310629E-03 (-0.7497067E-03) number of electron 559.9999983 magnetization augmentation part 35.1199466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 1.0118 free energy = -0.676845769065E+03 energy without entropy= -0.676845769065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5226515E-04 (-0.1666312E-04) number of electron 559.9999983 magnetization augmentation part 35.1193996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 1.0670 1.9484 free energy = -0.676845716800E+03 energy without entropy= -0.676845716800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1204827E-04 (-0.1059101E-04) number of electron 559.9999983 magnetization augmentation part 35.1195470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.3019 0.9526 0.9526 free energy = -0.676845704752E+03 energy without entropy= -0.676845704752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3115565E-07 (-0.1510884E-05) number of electron 559.9999983 magnetization augmentation part 35.1195470 magnetization free energy = -0.676845704721E+03 energy without entropy= -0.676845704721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4978 2 -35.4978 3 -35.1343 4 -35.1343 5 -35.0559 6 -35.0559 7 -35.0559 8 -35.0559 9 -39.1268 10 -39.1976 11 -39.0612 12 -39.0612 13 -39.0454 14 -39.0454 15 -39.0454 16 -39.0454 17 -95.1346 18 -95.1346 19 -95.1346 20 -95.1346 21 -94.8596 22 -94.8596 23 -94.8596 24 -94.8596 25 -93.8620 26 -93.8620 27 -93.3433 28 -93.3433 29 -93.2426 30 -93.2426 31 -93.2426 32 -93.2426 33 -74.4178 34 -74.4178 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22.66625 3.21941 2.51601 -0.009710 -0.006283 0.003074 16.19016 3.21941 6.65904 0.009710 -0.006283 -0.003074 6.24789 4.81658 6.75601 0.009710 0.006283 -0.003074 12.72398 4.81658 2.61298 -0.009710 0.006283 0.003074 13.21562 -0.00000 7.63293 0.002951 0.000000 0.008404 5.75625 -0.00000 1.73607 -0.002951 0.000000 -0.008404 12.24507 -0.00000 8.91376 0.022695 0.000000 -0.008413 6.72679 -0.00000 0.45523 -0.022695 0.000000 0.008413 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1956502242 eV energy without entropy= -689.1956502242 energy(sigma->0) = -689.19565022 d Force = 0.1234189E-02[ 0.813E-03, 0.166E-02] d Energy = 0.1252491E-02-0.183E-04 d Force = 0.8247678E+00[ 0.823E+00, 0.827E+00] d Ewald = 0.1890329E+00 0.636E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001252 1 .order -0.001250 -0.001688 -0.000812 (g-gl).g = 0.386E-02 g.g = 0.468E-02 gl.gl = 0.471E-02 g(Force) = 0.458E-02 g(Stress)= 0.102E-03 ortho = 0.787E-03 gamma = 0.81923 trial = 0.31678 opt step = 0.61054 (harmonic = 0.61054) maximal distance =0.00409586 next E = -689.196025 (d E = -0.00163) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6778243E-03 (-0.2571768E-01) number of electron 559.9999982 magnetization augmentation part 35.1199240 magnetization free energy = -0.676846382576E+03 energy without entropy= -0.676846382576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5412693E-03 (-0.6407055E-03) number of electron 559.9999982 magnetization augmentation part 35.1184922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 1.0116 free energy = -0.676846923845E+03 energy without entropy= -0.676846923845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4778038E-04 (-0.1421187E-04) number of electron 559.9999982 magnetization augmentation part 35.1179839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 1.0676 1.9468 free energy = -0.676846876065E+03 energy without entropy= -0.676846876065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1176498E-04 (-0.9173849E-05) number of electron 559.9999982 magnetization augmentation part 35.1181150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.3085 0.9512 0.9512 free energy = -0.676846864300E+03 energy without entropy= -0.676846864300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2066372E-08 (-0.1326352E-05) number of electron 559.9999982 magnetization augmentation part 35.1181150 magnetization free energy = -0.676846864298E+03 energy without entropy= -0.676846864298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4964 2 -35.4964 3 -35.1334 4 -35.1334 5 -35.0579 6 -35.0579 7 -35.0579 8 -35.0579 9 -39.1266 10 -39.1936 11 -39.0619 12 -39.0619 13 -39.0474 14 -39.0474 15 -39.0474 16 -39.0474 17 -95.1362 18 -95.1362 19 -95.1362 20 -95.1362 21 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13.34170 5.34053 0.01166 0.027032 -0.001604 0.009154 0.73294 -0.00000 1.94817 0.006119 0.000000 -0.023427 18.23736 -0.00000 7.42011 -0.006119 0.000000 0.023427 10.00104 -0.00000 6.64919 -0.029618 0.000000 0.009137 8.96926 -0.00000 2.71908 0.029618 0.000000 -0.009137 3.63916 2.74307 6.11405 0.023547 0.025511 0.019576 15.33114 2.74307 3.25423 -0.023547 0.025511 -0.019576 25.27292 5.29334 3.15662 -0.023547 -0.025511 -0.019576 13.58093 5.29334 6.01644 0.023547 -0.025511 0.019576 20.40976 5.84822 1.50597 0.001373 -0.004033 0.011835 18.44409 5.84822 7.66710 -0.001373 -0.004033 -0.011835 8.50232 2.18819 7.76470 -0.001373 0.004033 -0.011835 10.46798 2.18819 1.60357 0.001373 0.004033 0.011835 19.82521 2.20813 6.23244 0.007893 -0.003147 0.013610 19.02864 2.20813 2.94063 -0.007893 -0.003147 -0.013610 9.08686 5.82828 3.03823 -0.007893 0.003147 -0.013610 9.88344 5.82828 6.33004 0.007893 0.003147 0.013610 3.61945 3.00687 3.18707 -0.033106 0.025660 -0.010210 15.35085 3.00687 6.18121 0.033106 0.025660 0.010210 25.29262 5.02954 6.08360 0.033106 -0.025660 0.010210 13.56123 5.02954 3.08946 -0.033106 -0.025660 -0.010210 12.26917 -0.00000 7.93216 0.006669 0.000000 -0.014839 6.70113 -0.00000 1.43612 -0.006669 0.000000 0.014839 1.70005 -0.00000 2.12568 0.006953 0.000000 0.005055 17.27025 -0.00000 7.24260 -0.006953 0.000000 -0.005055 0.29902 -0.00000 2.81749 -0.010844 0.000000 0.005882 18.67128 -0.00000 6.55079 0.010844 0.000000 -0.005882 10.91531 -0.00000 7.05311 0.029030 0.000000 -0.009883 8.05499 -0.00000 2.31517 -0.029030 0.000000 0.009883 9.40386 -0.00000 7.41612 0.004972 0.000000 -0.017487 9.56644 -0.00000 1.95215 -0.004972 0.000000 0.017487 4.25434 2.44952 6.85365 0.011018 0.000247 -0.006798 14.71596 2.44952 2.51462 -0.011018 0.000247 0.006798 24.65774 5.58689 2.41702 -0.011018 -0.000247 0.006798 14.19611 5.58689 6.75605 0.011018 -0.000247 -0.006798 3.11718 1.93293 5.87944 -0.016420 -0.015872 -0.005859 15.85313 1.93293 3.48883 0.016420 -0.015872 0.005859 25.79490 6.10348 3.39123 0.016420 0.015872 0.005859 13.05895 6.10348 5.78184 -0.016420 0.015872 -0.005859 21.30596 5.81502 1.08919 0.017642 -0.008473 -0.015591 17.54789 5.81502 8.08387 -0.017642 -0.008473 0.015591 7.60611 2.22139 8.18148 -0.017642 0.008473 0.015591 11.36419 2.22139 1.18680 0.017642 0.008473 -0.015591 20.57963 6.28838 2.37509 -0.001710 0.007111 -0.005973 18.27422 6.28838 6.79797 0.001710 0.007111 0.005973 8.33244 1.74803 6.89558 0.001710 -0.007111 0.005973 10.63786 1.74803 2.47270 -0.001710 -0.007111 -0.005973 20.50293 2.16113 5.53321 -0.006793 0.001542 -0.007881 18.35092 2.16113 3.63986 0.006793 0.001542 0.007881 8.40914 5.87528 3.73746 0.006793 -0.001542 0.007881 10.56116 5.87528 5.63081 -0.006793 -0.001542 -0.007881 20.17402 1.70486 7.00688 0.017096 0.003066 -0.025238 18.67983 1.70486 2.16619 -0.017096 0.003066 0.025238 8.73806 6.33156 2.26379 -0.017096 -0.003066 0.025238 10.23224 6.33156 7.10448 0.017096 -0.003066 -0.025238 3.70210 2.02449 3.10572 -0.001087 -0.019259 0.000792 15.26820 2.02449 6.26255 0.001087 -0.019259 -0.000792 25.20997 6.01192 6.16495 0.001087 0.019259 -0.000792 13.64388 6.01192 3.00812 -0.001087 0.019259 0.000792 22.66392 3.21858 2.51518 0.015080 -0.012453 0.015669 16.18993 3.21858 6.65789 -0.015080 -0.012453 -0.015669 6.24816 4.81783 6.75549 -0.015080 0.012453 -0.015669 12.72214 4.81783 2.61278 0.015080 0.012453 0.015669 13.21545 -0.00000 7.63192 0.007826 0.000000 0.005659 5.75485 -0.00000 1.73636 -0.007826 0.000000 -0.005659 12.24547 -0.00000 8.91261 0.020147 0.000000 0.005254 6.72483 -0.00000 0.45567 -0.020147 0.000000 -0.005254 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1960480505 eV energy without entropy= -689.1960480505 energy(sigma->0) = -689.19604805 d Force = 0.3972315E-03[ 0.407E-04, 0.754E-03] d Energy = 0.3978263E-03-0.595E-06 d Force = 0.7616145E+00[ 0.760E+00, 0.763E+00] d Ewald = 0.1720188E+00 0.590E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2028549E-04 (-0.3897368E-01) number of electron 559.9999982 magnetization augmentation part 35.1157477 magnetization free energy = -0.676846884586E+03 energy without entropy= -0.676846884586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7822955E-03 (-0.9266555E-03) number of electron 559.9999982 magnetization augmentation part 35.1163687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 0.8936 free energy = -0.676847666881E+03 energy without entropy= -0.676847666881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5498941E-04 (-0.1836668E-04) number of electron 559.9999982 magnetization augmentation part 35.1162208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 1.0409 1.9866 free energy = -0.676847611892E+03 energy without entropy= -0.676847611892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1424180E-04 (-0.1700512E-04) number of electron 559.9999982 magnetization augmentation part 35.1159757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.2709 0.9383 0.9383 free energy = -0.676847597650E+03 energy without entropy= -0.676847597650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.7800554E-07 (-0.2635892E-05) number of electron 559.9999982 magnetization augmentation part 35.1159757 magnetization free energy = -0.676847597728E+03 energy without entropy= -0.676847597728E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4951 2 -35.4951 3 -35.1327 4 -35.1327 5 -35.0571 6 -35.0571 7 -35.0571 8 -35.0571 9 -39.1288 10 -39.1927 11 -39.0619 12 -39.0619 13 -39.0467 14 -39.0467 15 -39.0467 16 -39.0467 17 -95.1365 18 -95.1365 19 -95.1365 20 -95.1365 21 -94.8643 22 -94.8643 23 -94.8643 24 -94.8643 25 -93.8618 26 -93.8618 27 -93.3391 28 -93.3391 29 -93.2415 30 -93.2415 31 -93.2415 32 -93.2415 33 -74.4193 34 -74.4193 35 -74.4193 36 -74.4193 37 -74.6231 38 -74.6231 39 -74.6231 40 -74.6231 41 -74.6160 42 -74.6160 43 -74.6160 44 -74.6160 45 -74.8070 46 -74.8070 47 -74.8070 48 -74.8070 49 -74.5941 50 -74.5941 51 -74.5941 52 -74.5941 53 -74.5141 54 -74.5141 55 -74.5141 56 -74.5141 57 -74.6990 58 -74.6990 59 -74.6990 60 -74.6990 61 -74.1814 62 -74.1814 63 -74.1814 64 -74.1814 65 -75.2117 66 -75.2117 67 -74.8731 68 -74.8731 69 -75.0958 70 -75.0958 71 -75.0958 72 -75.0958 73 -74.8451 74 -74.8451 75 -74.8451 76 -74.8451 77 -75.3212 78 -75.3212 79 -75.3212 80 -75.3212 81 -75.1322 82 -75.1322 83 -75.1322 84 -75.1322 85 -75.0756 86 -75.0756 87 -38.7325 88 -38.7325 89 -39.1183 90 -39.1183 91 -38.0208 92 -38.0208 93 -38.9636 94 -38.9636 95 -38.2593 96 -38.2593 97 -38.2593 98 -38.2593 99 -38.5644 100 -38.5644 101 -38.5644 102 -38.5644 103 -38.2483 104 -38.2484 105 -38.2483 106 -38.2484 107 -38.4836 108 -38.4836 109 -38.4836 110 -38.4836 111 -39.0768 112 -39.0768 113 -39.0768 114 -39.0768 115 -38.7767 116 -38.7767 117 -38.7767 118 -38.7767 119 -38.6272 120 -38.6272 121 -38.6272 122 -38.6272 123 -38.4712 124 -38.4712 125 -38.4712 126 -38.4712 127 -38.5834 128 -38.5834 129 -38.7547 130 -38.7547 E-fermi : -0.2491 XC(G=0): -8.5365 alpha+bet : -7.7167 Fermi energy: -0.2491007723 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2125 2.00000 2 -28.2125 2.00000 3 -27.8676 2.00000 4 -27.8675 2.00000 5 -27.7870 2.00000 6 -27.7870 2.00000 7 -27.7810 2.00000 8 -27.7809 2.00000 9 -23.5537 2.00000 10 -23.5448 2.00000 11 -23.4876 2.00000 12 -23.4847 2.00000 13 -23.2565 2.00000 14 -23.2508 2.00000 15 -23.1961 2.00000 16 -23.1916 2.00000 17 -20.0991 2.00000 18 -20.0735 2.00000 19 -20.0345 2.00000 20 -20.0102 2.00000 21 -19.9422 2.00000 22 -19.9218 2.00000 23 -19.9050 2.00000 24 -19.9017 2.00000 25 -19.8553 2.00000 26 -19.8356 2.00000 27 -19.8110 2.00000 28 -19.8100 2.00000 29 -19.7161 2.00000 30 -19.7126 2.00000 31 -19.6901 2.00000 32 -19.6781 2.00000 33 -19.6765 2.00000 34 -19.6625 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8.08189 -0.015605 -0.005699 0.010663 7.60472 2.22217 8.18044 -0.015605 0.005699 0.010663 11.36395 2.22217 1.18601 0.015605 0.005699 -0.010663 20.57855 6.28843 2.37377 0.002422 0.006778 -0.008081 18.27290 6.28843 6.79559 -0.002422 0.006778 0.008081 8.33151 1.74828 6.89413 -0.002422 -0.006778 0.008081 10.63716 1.74828 2.47232 0.002422 -0.006778 -0.008081 20.50240 2.16331 5.52990 -0.014402 0.002771 -0.003320 18.34905 2.16331 3.63946 0.014402 0.002771 0.003320 8.40766 5.87340 3.73800 0.014402 -0.002771 0.003320 10.56101 5.87340 5.62845 -0.014402 -0.002771 -0.003320 20.17480 1.70546 7.00321 0.014808 0.003357 -0.025086 18.67665 1.70546 2.16615 -0.014808 0.003357 0.025086 8.73526 6.33125 2.26470 -0.014808 -0.003357 0.025086 10.23341 6.33125 7.10175 0.014808 -0.003357 -0.025086 3.70186 2.02398 3.10545 -0.001345 -0.013668 0.002246 15.26681 2.02398 6.26100 0.001345 -0.013668 -0.002246 25.20820 6.01273 6.16246 0.001345 0.013668 -0.002246 13.64325 6.01273 3.00690 -0.001345 0.013668 0.002246 22.66183 3.21729 2.51387 0.009024 -0.008500 0.011563 16.18962 3.21729 6.65550 -0.009024 -0.008500 -0.011563 6.24823 4.81941 6.75404 -0.009024 0.008500 -0.011563 12.72044 4.81941 2.61241 0.009024 0.008500 0.011563 13.21552 -0.00000 7.63007 0.014819 0.000000 -0.000609 5.75315 -0.00000 1.73638 -0.014819 0.000000 0.000609 12.24639 -0.00000 8.91051 0.014557 0.000000 0.010302 6.72227 -0.00000 0.45594 -0.014557 0.000000 -0.010302 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1969852273 eV energy without entropy= -689.1969852273 energy(sigma->0) = -689.19698523 d Force = 0.9183956E-03[ 0.537E-03, 0.130E-02] d Energy = 0.9371768E-03-0.188E-04 d Force = 0.1090932E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.9498739E+00 0.141E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000937 1 .order -0.000927 -0.001315 -0.000539 (g-gl).g = 0.455E-02 g.g = 0.360E-02 gl.gl = 0.468E-02 g(Force) = 0.347E-02 g(Stress)= 0.128E-03 ortho = 0.501E-04 gamma = 0.97055 trial = 0.36008 opt step = 0.61052 (harmonic = 0.61052) maximal distance =0.00429454 next E = -689.197163 (d E = -0.00111) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2955500E-03 (-0.1886545E-01) number of electron 559.9999982 magnetization augmentation part 35.1144310 magnetization free energy = -0.676847302100E+03 energy without entropy= -0.676847302100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3846133E-03 (-0.4525202E-03) number of electron 559.9999982 magnetization augmentation part 35.1148431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 0.8971 free energy = -0.676847686713E+03 energy without entropy= -0.676847686713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2580159E-04 (-0.8647176E-05) number of electron 559.9999982 magnetization augmentation part 35.1147273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 1.0405 1.9948 free energy = -0.676847660912E+03 energy without entropy= -0.676847660912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6173868E-05 (-0.8023158E-05) number of electron 559.9999982 magnetization augmentation part 35.1147273 magnetization free energy = -0.676847654738E+03 energy without entropy= -0.676847654738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4942 2 -35.4942 3 -35.1323 4 -35.1323 5 -35.0563 6 -35.0563 7 -35.0563 8 -35.0563 9 -39.1303 10 -39.1924 11 -39.0620 12 -39.0620 13 -39.0460 14 -39.0460 15 -39.0460 16 -39.0460 17 -95.1367 18 -95.1367 19 -95.1367 20 -95.1367 21 -94.8660 22 -94.8660 23 -94.8660 24 -94.8660 25 -93.8629 26 -93.8629 27 -93.3388 28 -93.3388 29 -93.2405 30 -93.2405 31 -93.2405 32 -93.2405 33 -74.4165 34 -74.4165 35 -74.4165 36 -74.4165 37 -74.6232 38 -74.6232 39 -74.6232 40 -74.6232 41 -74.6169 42 -74.6169 43 -74.6169 44 -74.6169 45 -74.8081 46 -74.8081 47 -74.8081 48 -74.8081 49 -74.5961 50 -74.5961 51 -74.5961 52 -74.5961 53 -74.5173 54 -74.5173 55 -74.5173 56 -74.5173 57 -74.6986 58 -74.6986 59 -74.6986 60 -74.6986 61 -74.1808 62 -74.1808 63 -74.1808 64 -74.1808 65 -75.2117 66 -75.2117 67 -74.8736 68 -74.8736 69 -75.0949 70 -75.0949 71 -75.0949 72 -75.0949 73 -74.8442 74 -74.8442 75 -74.8442 76 -74.8442 77 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-0.00000 0.45613 -0.010562 0.000000 -0.013875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1971811865 eV energy without entropy= -689.1971811865 energy(sigma->0) = -689.19718119 d Force = 0.1632255E-03[-0.472E-04, 0.374E-03] d Energy = 0.1959592E-03-0.327E-04 d Force = 0.7588482E+00[ 0.759E+00, 0.759E+00] d Ewald = 0.6606887E+00 0.982E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2219950E-02 (-0.3000035E-01) number of electron 559.9999981 magnetization augmentation part 35.1107496 magnetization free energy = -0.676845440961E+03 energy without entropy= -0.676845440961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5183373E-03 (-0.7053304E-03) number of electron 559.9999981 magnetization augmentation part 35.1163475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.0015 free energy = -0.676845959299E+03 energy without entropy= -0.676845959299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5164623E-04 (-0.1729439E-04) number of electron 559.9999981 magnetization augmentation part 35.1183639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 1.0455 1.9669 free energy = -0.676845907652E+03 energy without entropy= -0.676845907652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9602198E-05 (-0.8362713E-05) number of electron 559.9999981 magnetization augmentation part 35.1183639 magnetization free energy = -0.676845898050E+03 energy without entropy= -0.676845898050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4934 2 -35.4934 3 -35.1307 4 -35.1307 5 -35.0550 6 -35.0550 7 -35.0550 8 -35.0550 9 -39.1309 10 -39.1887 11 -39.0605 12 -39.0605 13 -39.0432 14 -39.0432 15 -39.0432 16 -39.0432 17 -95.1365 18 -95.1365 19 -95.1365 20 -95.1365 21 -94.8613 22 -94.8613 23 -94.8613 24 -94.8613 25 -93.8645 26 -93.8645 27 -93.3357 28 -93.3357 29 -93.2418 30 -93.2418 31 -93.2418 32 -93.2418 33 -74.4120 34 -74.4120 35 -74.4120 36 -74.4120 37 -74.6210 38 -74.6210 39 -74.6210 40 -74.6210 41 -74.6143 42 -74.6143 43 -74.6143 44 -74.6143 45 -74.8121 46 -74.8121 47 -74.8121 48 -74.8121 49 -74.5922 50 -74.5922 51 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8.8906 0.00000 348 8.9318 0.00000 349 8.9419 0.00000 350 9.0209 0.00000 351 9.0302 0.00000 352 9.0379 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2107 2.00000 2 -28.2107 2.00000 3 -27.8656 2.00000 4 -27.8656 2.00000 5 -27.7849 2.00000 6 -27.7849 2.00000 7 -27.7788 2.00000 8 -27.7788 2.00000 9 -23.5560 2.00000 10 -23.5487 2.00000 11 -23.4915 2.00000 12 -23.4870 2.00000 13 -23.2539 2.00000 14 -23.2474 2.00000 15 -23.1925 2.00000 16 -23.1889 2.00000 17 -20.1013 2.00000 18 -20.0750 2.00000 19 -20.0388 2.00000 20 -20.0149 2.00000 21 -19.9385 2.00000 22 -19.9191 2.00000 23 -19.9032 2.00000 24 -19.9012 2.00000 25 -19.8555 2.00000 26 -19.8352 2.00000 27 -19.8104 2.00000 28 -19.8096 2.00000 29 -19.7099 2.00000 30 -19.7090 2.00000 31 -19.6929 2.00000 32 -19.6769 2.00000 33 -19.6712 2.00000 34 -19.6572 2.00000 35 -19.6535 2.00000 36 -19.6387 2.00000 37 -19.4144 2.00000 38 -19.3763 2.00000 39 -19.3745 2.00000 40 -19.3622 2.00000 41 -19.3247 2.00000 42 -19.3145 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-0.003145 0.007060 12.71777 4.82163 2.61164 -0.021674 -0.003145 -0.007060 13.21588 -0.00000 7.62621 0.018694 0.000000 -0.009836 5.75004 -0.00000 1.73630 -0.018694 0.000000 0.009836 12.24791 -0.00000 8.90650 0.005099 0.000000 -0.001151 6.71802 -0.00000 0.45600 -0.005099 0.000000 0.001151 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1981281049 eV energy without entropy= -689.1981281049 energy(sigma->0) = -689.19812810 d Force = 0.8043239E-03[ 0.453E-03, 0.116E-02] d Energy = 0.9469184E-03-0.143E-03 d Force =-0.1799599E+01[-0.180E+01,-0.180E+01] d Ewald =-0.5049761E+00-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000947 1 .order -0.000878 -0.001261 -0.000495 (g-gl).g = 0.276E-02 g.g = 0.323E-02 gl.gl = 0.360E-02 g(Force) = 0.296E-02 g(Stress)= 0.273E-03 ortho =-0.208E-03 gamma = 0.76481 trial = 0.41017 opt step = 0.56283 (harmonic = 0.67540) maximal distance =0.00309454 next E = -689.198224 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.9162965E-03 (-0.4175077E-02) number of electron 559.9999980 magnetization augmentation part 35.1160977 magnetization free energy = -0.676844991356E+03 energy without entropy= -0.676844991356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7296577E-04 (-0.9815391E-04) number of electron 559.9999980 magnetization augmentation part 35.1179932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 1.0290 free energy = -0.676845064322E+03 energy without entropy= -0.676845064322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6090850E-05 (-0.2445561E-05) number of electron 559.9999980 magnetization augmentation part 35.1179932 magnetization free energy = -0.676845058231E+03 energy without entropy= -0.676845058231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4927 2 -35.4927 3 -35.1295 4 -35.1295 5 -35.0540 6 -35.0540 7 -35.0540 8 -35.0540 9 -39.1314 10 -39.1870 11 -39.0601 12 -39.0601 13 -39.0422 14 -39.0422 15 -39.0422 16 -39.0422 17 -95.1358 18 -95.1358 19 -95.1358 20 -95.1358 21 -94.8598 22 -94.8598 23 -94.8598 24 -94.8598 25 -93.8646 26 -93.8646 27 -93.3336 28 -93.3336 29 -93.2418 30 -93.2418 31 -93.2418 32 -93.2418 33 -74.4101 34 -74.4101 35 -74.4101 36 -74.4101 37 -74.6210 38 -74.6210 39 -74.6210 40 -74.6210 41 -74.6133 42 -74.6133 43 -74.6133 44 -74.6133 45 -74.8135 46 -74.8135 47 -74.8135 48 -74.8135 49 -74.5898 50 -74.5898 51 -74.5898 52 -74.5898 53 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4.82204 6.75005 0.031426 -0.006291 0.012958 12.71722 4.82204 2.61146 -0.031426 -0.006291 -0.012958 13.21600 -0.00000 7.62525 0.017943 -0.000000 -0.011603 5.74933 -0.00000 1.73626 -0.017943 -0.000000 0.011603 12.24824 -0.00000 8.90555 0.003137 -0.000000 -0.006909 6.71709 -0.00000 0.45596 -0.003137 -0.000000 0.006909 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1982934495 eV energy without entropy= -689.1982934495 energy(sigma->0) = -689.19829345 d Force = 0.1354645E-03[ 0.102E-03, 0.169E-03] d Energy = 0.1653446E-03-0.299E-04 d Force =-0.6701927E+00[-0.670E+00,-0.670E+00] d Ewald =-0.1883791E+00-0.482E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2241386E-02 (-0.1646386E-01) number of electron 559.9999980 magnetization augmentation part 35.1155367 magnetization free energy = -0.676842822936E+03 energy without entropy= -0.676842822936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2724337E-03 (-0.3772589E-03) number of electron 559.9999980 magnetization augmentation part 35.1194477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 1.0226 free energy = -0.676843095369E+03 energy without entropy= -0.676843095369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2867726E-04 (-0.9914901E-05) number of electron 559.9999980 magnetization augmentation part 35.1209149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 1.0450 1.9751 free energy = -0.676843066692E+03 energy without entropy= -0.676843066692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4349233E-05 (-0.4574053E-05) number of electron 559.9999980 magnetization augmentation part 35.1209149 magnetization free energy = -0.676843062343E+03 energy without entropy= -0.676843062343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4930 2 -35.4930 3 -35.1286 4 -35.1286 5 -35.0534 6 -35.0534 7 -35.0534 8 -35.0534 9 -39.1328 10 -39.1833 11 -39.0592 12 -39.0592 13 -39.0398 14 -39.0398 15 -39.0398 16 -39.0398 17 -95.1360 18 -95.1360 19 -95.1360 20 -95.1360 21 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6.25537 0.005719 0.031891 -0.007583 25.20334 6.01417 6.15434 0.005719 -0.031891 -0.007583 13.64136 6.01417 3.00311 -0.005719 -0.031891 0.007583 22.65640 3.21324 2.51005 -0.051619 0.012778 -0.024857 16.18830 3.21324 6.64740 0.051619 0.012778 0.024857 6.24802 4.82286 6.74844 0.051619 -0.012778 0.024857 12.71612 4.82286 2.61108 -0.051619 -0.012778 -0.024857 13.21623 -0.00000 7.62333 0.017740 0.000000 -0.015483 5.74790 -0.00000 1.73619 -0.017740 0.000000 0.015483 12.24889 -0.00000 8.90366 -0.000754 0.000000 -0.018190 6.71525 -0.00000 0.45586 0.000754 0.000000 0.018190 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1983060133 eV energy without entropy= -689.1983060133 energy(sigma->0) = -689.19830601 d Force =-0.8150138E-06[-0.206E-03, 0.205E-03] d Energy = 0.1256378E-04-0.134E-04 d Force =-0.1340960E+01[-0.134E+01,-0.134E+01] d Ewald =-0.3774313E+00-0.964E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9929774E-03 (-0.4179584E-02) number of electron 559.9999980 magnetization augmentation part 35.1216444 magnetization free energy = -0.676844059670E+03 energy without entropy= -0.676844059670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7289601E-04 (-0.9799108E-04) number of electron 559.9999980 magnetization augmentation part 35.1194191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.676844132566E+03 energy without entropy= -0.676844132566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.7926275E-05 (-0.2326855E-05) number of electron 559.9999980 magnetization augmentation part 35.1194191 magnetization free energy = -0.676844124639E+03 energy without entropy= -0.676844124639E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4941 2 -35.4941 3 -35.1295 4 -35.1295 5 -35.0542 6 -35.0542 7 -35.0542 8 -35.0542 9 -39.1338 10 -39.1839 11 -39.0600 12 -39.0600 13 -39.0406 14 -39.0406 15 -39.0406 16 -39.0406 17 -95.1367 18 -95.1367 19 -95.1367 20 -95.1367 21 -94.8576 22 -94.8576 23 -94.8576 24 -94.8576 25 -93.8651 26 -93.8651 27 -93.3329 28 -93.3329 29 -93.2430 30 -93.2430 31 -93.2430 32 -93.2430 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.6209 38 -74.6209 39 -74.6209 40 -74.6209 41 -74.6125 42 -74.6125 43 -74.6125 44 -74.6125 45 -74.8158 46 -74.8158 47 -74.8158 48 -74.8158 49 -74.5873 50 -74.5873 51 -74.5873 52 -74.5873 53 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alpha+bet : -7.7193 Fermi energy: -0.2461595549 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2115 2.00000 2 -28.2115 2.00000 3 -27.8645 2.00000 4 -27.8644 2.00000 5 -27.7843 2.00000 6 -27.7843 2.00000 7 -27.7782 2.00000 8 -27.7781 2.00000 9 -23.5587 2.00000 10 -23.5498 2.00000 11 -23.4926 2.00000 12 -23.4896 2.00000 13 -23.2534 2.00000 14 -23.2477 2.00000 15 -23.1930 2.00000 16 -23.1885 2.00000 17 -20.1023 2.00000 18 -20.0762 2.00000 19 -20.0405 2.00000 20 -20.0154 2.00000 21 -19.9400 2.00000 22 -19.9198 2.00000 23 -19.9022 2.00000 24 -19.8988 2.00000 25 -19.8542 2.00000 26 -19.8341 2.00000 27 -19.8094 2.00000 28 -19.8083 2.00000 29 -19.7104 2.00000 30 -19.7062 2.00000 31 -19.6899 2.00000 32 -19.6769 2.00000 33 -19.6758 2.00000 34 -19.6579 2.00000 35 -19.6482 2.00000 36 -19.6398 2.00000 37 -19.4176 2.00000 38 -19.3753 2.00000 39 -19.3740 2.00000 40 -19.3605 2.00000 41 -19.3216 2.00000 42 -19.3193 2.00000 43 -19.2973 2.00000 44 -19.2940 2.00000 45 -19.2775 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4.82245 6.74925 0.042111 -0.009281 0.019129 12.71667 4.82245 2.61127 -0.042111 -0.009281 -0.019129 13.21612 -0.00000 7.62430 0.018059 -0.000000 -0.013745 5.74862 -0.00000 1.73623 -0.018059 -0.000000 0.013745 12.24856 -0.00000 8.90461 0.001819 -0.000000 -0.012848 6.71617 -0.00000 0.45591 -0.001819 -0.000000 0.012848 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1983584717 eV energy without entropy= -689.1983584717 energy(sigma->0) = -689.19835847 d Force = 0.4005832E-04[-0.237E-04, 0.104E-03] d Energy = 0.5245845E-04-0.124E-04 d Force = 0.6745292E+00[ 0.674E+00, 0.675E+00] d Ewald = 0.1899439E+00 0.485E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1962301E-02 (-0.2537459E-01) number of electron 559.9999979 magnetization augmentation part 35.1141418 magnetization free energy = -0.676842170264E+03 energy without entropy= -0.676842170264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4308454E-03 (-0.6036144E-03) number of electron 559.9999979 magnetization augmentation part 35.1192904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 0.9817 free energy = -0.676842601110E+03 energy without entropy= -0.676842601110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4738812E-04 (-0.1538215E-04) number of electron 559.9999979 magnetization augmentation part 35.1209196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 1.0590 1.8017 free energy = -0.676842553722E+03 energy without entropy= -0.676842553722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9586962E-05 (-0.7974585E-05) number of electron 559.9999979 magnetization augmentation part 35.1209196 magnetization free energy = -0.676842544135E+03 energy without entropy= -0.676842544135E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4914 2 -35.4914 3 -35.1272 4 -35.1272 5 -35.0527 6 -35.0527 7 -35.0527 8 -35.0527 9 -39.1290 10 -39.1823 11 -39.0578 12 -39.0578 13 -39.0400 14 -39.0400 15 -39.0400 16 -39.0400 17 -95.1369 18 -95.1369 19 -95.1369 20 -95.1369 21 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13.34053 5.34066 0.00808 0.011074 -0.002592 0.002809 0.72944 -0.00000 1.94718 -0.003191 -0.000000 -0.006160 18.23485 -0.00000 7.41134 0.003191 -0.000000 0.006160 9.99887 -0.00000 6.64461 0.003722 -0.000000 0.010983 8.96542 -0.00000 2.71390 -0.003722 -0.000000 -0.010983 3.63844 2.74793 6.11568 0.011804 0.002964 0.009859 15.32585 2.74793 3.24284 -0.011804 0.002964 -0.009859 25.26631 5.28782 3.14161 -0.011804 -0.002964 -0.009859 13.57890 5.28782 6.01445 0.011804 -0.002964 0.009859 20.40842 5.84501 1.50073 0.006666 0.003595 -0.018755 18.43679 5.84501 7.65533 -0.006666 0.003595 0.018755 8.49633 2.19075 7.75656 -0.006666 -0.003595 0.018755 10.46796 2.19075 1.60196 0.006666 -0.003595 -0.018755 19.82339 2.20893 6.21859 -0.010260 0.018085 0.002520 19.02182 2.20893 2.93748 0.010260 0.018085 -0.002520 9.08136 5.82682 3.03870 0.010260 -0.018085 -0.002520 9.88293 5.82682 6.31981 -0.010260 -0.018085 0.002520 3.61505 3.00455 3.18657 0.005792 -0.009432 0.010146 15.34924 3.00455 6.17195 -0.005792 -0.009432 -0.010146 25.28970 5.03120 6.07073 -0.005792 0.009432 -0.010146 13.55551 5.03120 3.08534 0.005792 0.009432 0.010146 12.27089 -0.00000 7.92146 0.021761 -0.000000 0.011309 6.69340 -0.00000 1.43706 -0.021761 -0.000000 -0.011309 1.69511 -0.00000 2.13236 0.008645 -0.000000 0.001463 17.26918 -0.00000 7.22615 -0.008645 -0.000000 -0.001463 0.28788 -0.00000 2.81289 -0.002167 -0.000000 -0.001346 18.67641 -0.00000 6.54563 0.002167 -0.000000 0.001346 10.91620 -0.00000 7.04496 -0.035385 -0.000000 -0.006626 8.04809 -0.00000 2.31355 0.035385 -0.000000 0.006626 9.40091 -0.00000 7.41122 0.032797 -0.000000 -0.016904 9.56338 -0.00000 1.94730 -0.032797 -0.000000 0.016904 4.25558 2.45509 6.85458 -0.000815 -0.008306 -0.018689 14.70871 2.45509 2.50394 0.000815 -0.008306 0.018689 24.64917 5.58066 2.40272 0.000815 0.008306 0.018689 14.19604 5.58066 6.75335 -0.000815 0.008306 -0.018689 3.11603 1.93726 5.88137 0.003810 -0.000864 0.007550 15.84826 1.93726 3.47715 -0.003810 -0.000864 -0.007550 25.78872 6.09849 3.37593 -0.003810 0.000864 -0.007550 13.05650 6.09849 5.78014 0.003810 0.000864 0.007550 21.30449 5.81162 1.08197 -0.004563 0.001080 0.007409 17.54073 5.81162 8.07409 0.004563 0.001080 -0.007409 7.60027 2.22414 8.17532 0.004563 -0.001080 -0.007409 11.36402 2.22414 1.18320 -0.004563 -0.001080 0.007409 20.57620 6.28765 2.36882 0.010984 0.007046 -0.009129 18.26901 6.28765 6.78725 -0.010984 0.007046 0.009129 8.32855 1.74810 6.88848 -0.010984 -0.007046 0.009129 10.63574 1.74810 2.47004 0.010984 -0.007046 -0.009129 20.50021 2.16947 5.51841 -0.002787 0.004877 -0.025761 18.34501 2.16947 3.63766 0.002787 0.004877 0.025761 8.40454 5.86629 3.73889 0.002787 -0.004877 0.025761 10.55975 5.86629 5.61963 -0.002787 -0.004877 -0.025761 20.17863 1.70674 6.98945 0.020846 -0.016559 0.009219 18.66658 1.70674 2.16662 -0.020846 -0.016559 -0.009219 8.72612 6.32902 2.26784 -0.020846 0.016559 -0.009219 10.23817 6.32902 7.09068 0.020846 0.016559 0.009219 3.70108 2.02185 3.10402 -0.002776 0.005747 0.006366 15.26321 2.02185 6.25449 0.002776 0.005747 -0.006366 25.20367 6.01390 6.15327 0.002776 -0.005747 -0.006366 13.64154 6.01390 3.00280 -0.002776 -0.005747 0.006366 22.65583 3.21260 2.50960 -0.015953 0.003531 -0.006743 16.18938 3.21260 6.64647 0.015953 0.003531 0.006743 6.24892 4.82316 6.74770 0.015953 -0.003531 0.006743 12.71537 4.82316 2.61082 -0.015953 -0.003531 -0.006743 13.21729 -0.00000 7.62209 0.010442 -0.000000 -0.013275 5.74700 -0.00000 1.73643 -0.010442 -0.000000 0.013275 12.24998 -0.00000 8.90239 -0.001555 -0.000000 -0.006470 6.71431 -0.00000 0.45612 0.001555 -0.000000 0.006470 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1992261139 eV energy without entropy= -689.1992261139 energy(sigma->0) = -689.19922611 d Force = 0.8422479E-03[ 0.523E-03, 0.116E-02] d Energy = 0.8676422E-03-0.254E-04 d Force =-0.7561474E+00[-0.756E+00,-0.756E+00] d Ewald = 0.4681749E+00-0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000868 1 .order -0.000846 -0.001171 -0.000520 (g-gl).g = 0.395E-02 g.g = 0.400E-02 gl.gl = 0.323E-02 g(Force) = 0.390E-02 g(Stress)= 0.105E-03 ortho = 0.954E-04 gamma = 1.22014 trial = 0.28440 opt step = 0.51179 (harmonic = 0.51179) maximal distance =0.00407173 next E = -689.199412 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1908611E-02 (-0.1615991E-01) number of electron 559.9999978 magnetization augmentation part 35.1167159 magnetization free energy = -0.676840645111E+03 energy without entropy= -0.676840645111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2690711E-03 (-0.3803305E-03) number of electron 559.9999978 magnetization augmentation part 35.1205953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 1.0106 free energy = -0.676840914182E+03 energy without entropy= -0.676840914182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2666050E-04 (-0.1018579E-04) number of electron 559.9999978 magnetization augmentation part 35.1217448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 1.0429 1.8490 free energy = -0.676840887522E+03 energy without entropy= -0.676840887522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3120265E-05 (-0.5191265E-05) number of electron 559.9999978 magnetization augmentation part 35.1217448 magnetization free energy = -0.676840884401E+03 energy without entropy= -0.676840884401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4896 2 -35.4896 3 -35.1256 4 -35.1256 5 -35.0519 6 -35.0519 7 -35.0519 8 -35.0519 9 -39.1255 10 -39.1807 11 -39.0562 12 -39.0562 13 -39.0397 14 -39.0397 15 -39.0397 16 -39.0397 17 -95.1372 18 -95.1372 19 -95.1372 20 -95.1372 21 -94.8532 22 -94.8532 23 -94.8532 24 -94.8532 25 -93.8629 26 -93.8629 27 -93.3287 28 -93.3287 29 -93.2417 30 -93.2417 31 -93.2417 32 -93.2417 33 -74.4124 34 -74.4124 35 -74.4124 36 -74.4124 37 -74.6271 38 -74.6271 39 -74.6271 40 -74.6271 41 -74.6134 42 -74.6134 43 -74.6134 44 -74.6134 45 -74.8101 46 -74.8101 47 -74.8101 48 -74.8101 49 -74.5837 50 -74.5837 51 -74.5837 52 -74.5837 53 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alpha+bet : -7.7216 Fermi energy: -0.2585524332 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8608 2.00000 4 -27.8607 2.00000 5 -27.7820 2.00000 6 -27.7820 2.00000 7 -27.7759 2.00000 8 -27.7758 2.00000 9 -23.5581 2.00000 10 -23.5492 2.00000 11 -23.4919 2.00000 12 -23.4890 2.00000 13 -23.2592 2.00000 14 -23.2536 2.00000 15 -23.1989 2.00000 16 -23.1944 2.00000 17 -20.1017 2.00000 18 -20.0751 2.00000 19 -20.0403 2.00000 20 -20.0146 2.00000 21 -19.9374 2.00000 22 -19.9174 2.00000 23 -19.8983 2.00000 24 -19.8947 2.00000 25 -19.8536 2.00000 26 -19.8332 2.00000 27 -19.8043 2.00000 28 -19.8031 2.00000 29 -19.7084 2.00000 30 -19.7043 2.00000 31 -19.6879 2.00000 32 -19.6746 2.00000 33 -19.6743 2.00000 34 -19.6549 2.00000 35 -19.6452 2.00000 36 -19.6379 2.00000 37 -19.4180 2.00000 38 -19.3747 2.00000 39 -19.3740 2.00000 40 -19.3597 2.00000 41 -19.3243 2.00000 42 -19.3230 2.00000 43 -19.2997 2.00000 44 -19.2959 2.00000 45 -19.2825 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2.00000 146 -6.0865 2.00000 147 -5.8993 2.00000 148 -5.8589 2.00000 149 -5.4990 2.00000 150 -5.4619 2.00000 151 -5.3281 2.00000 152 -5.3096 2.00000 153 -5.0987 2.00000 154 -5.0400 2.00000 155 -5.0314 2.00000 156 -4.9820 2.00000 157 -4.9718 2.00000 158 -4.8148 2.00000 159 -4.7203 2.00000 160 -4.7017 2.00000 161 -4.6974 2.00000 162 -4.5872 2.00000 163 -4.5858 2.00000 164 -4.5368 2.00000 165 -4.4817 2.00000 166 -4.4530 2.00000 167 -4.2981 2.00000 168 -4.2829 2.00000 169 -3.9465 2.00000 170 -3.8569 2.00000 171 -3.8318 2.00000 172 -3.7965 2.00000 173 -3.7619 2.00000 174 -3.7325 2.00000 175 -3.6548 2.00000 176 -3.6203 2.00000 177 -3.6160 2.00000 178 -3.5807 2.00000 179 -3.5420 2.00000 180 -3.4927 2.00000 181 -3.4040 2.00000 182 -3.3952 2.00000 183 -3.3941 2.00000 184 -3.3751 2.00000 185 -3.3346 2.00000 186 -3.3187 2.00000 187 -3.2936 2.00000 188 -3.2623 2.00000 189 -3.2599 2.00000 190 -3.2383 2.00000 191 -3.1799 2.00000 192 -3.1311 2.00000 193 -3.1154 2.00000 194 -3.0940 2.00000 195 -3.0553 2.00000 196 -2.9858 2.00000 197 -2.9742 2.00000 198 -2.9631 2.00000 199 -2.9474 2.00000 200 -2.8900 2.00000 201 -2.8762 2.00000 202 -2.8036 2.00000 203 -2.7376 2.00000 204 -2.7333 2.00000 205 -2.7214 2.00000 206 -2.6906 2.00000 207 -2.6738 2.00000 208 -2.6569 2.00000 209 -2.5457 2.00000 210 -2.5278 2.00000 211 -2.4435 2.00000 212 -2.4064 2.00000 213 -2.4061 2.00000 214 -2.3952 2.00000 215 -2.3384 2.00000 216 -2.3246 2.00000 217 -2.3172 2.00000 218 -2.2577 2.00000 219 -2.2262 2.00000 220 -2.1656 2.00000 221 -2.0914 2.00000 222 -2.0786 2.00000 223 -2.0722 2.00000 224 -1.9405 2.00000 225 -1.9385 2.00000 226 -1.9214 2.00000 227 -1.9052 2.00000 228 -1.8922 2.00000 229 -1.6882 2.00000 230 -1.6863 2.00000 231 -1.6856 2.00000 232 -1.6598 2.00000 233 -1.6266 2.00000 234 -1.6236 2.00000 235 -1.5672 2.00000 236 -1.5313 2.00000 237 -1.4322 2.00000 238 -1.4271 2.00000 239 -1.4164 2.00000 240 -1.3614 2.00000 241 -1.3264 2.00000 242 -1.3158 2.00000 243 -1.3125 2.00000 244 -1.3066 2.00000 245 -1.2713 2.00000 246 -1.2254 2.00000 247 -1.2243 2.00000 248 -1.2062 2.00000 249 -1.1988 2.00000 250 -1.1795 2.00000 251 -1.1440 2.00000 252 -1.1151 2.00000 253 -1.1084 2.00000 254 -1.0840 2.00000 255 -1.0812 2.00000 256 -1.0645 2.00000 257 -1.0515 2.00000 258 -1.0376 2.00000 259 -1.0196 2.00000 260 -1.0111 2.00000 261 -0.9917 2.00000 262 -0.9907 2.00000 263 -0.9828 2.00000 264 -0.9820 2.00000 265 -0.9714 2.00000 266 -0.9585 2.00000 267 -0.9074 2.00000 268 -0.9015 2.00000 269 -0.8745 2.00000 270 -0.8518 2.00000 271 -0.8158 2.00000 272 -0.8121 2.00000 273 -0.8066 2.00000 274 -0.7747 2.00000 275 -0.7049 2.00000 276 -0.7020 2.00000 277 -0.7006 2.00000 278 -0.6996 2.00000 279 -0.5173 2.00000 280 -0.5049 2.00000 281 4.4564 0.00000 282 5.5900 0.00000 283 5.7689 0.00000 284 6.0859 0.00000 285 6.1913 0.00000 286 6.3543 0.00000 287 6.4184 0.00000 288 6.4848 0.00000 289 6.6202 0.00000 290 6.7191 0.00000 291 6.8278 0.00000 292 6.9129 0.00000 293 6.9736 0.00000 294 7.0081 0.00000 295 7.1428 0.00000 296 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6.74645 -0.004418 0.001294 -0.002847 12.71433 4.82372 2.61046 0.004418 0.001294 0.002847 13.21823 -0.00000 7.62032 0.004480 -0.000000 -0.013017 5.74571 -0.00000 1.73659 -0.004480 -0.000000 0.013017 12.25112 -0.00000 8.90062 -0.003681 -0.000000 -0.001448 6.71282 -0.00000 0.45629 0.003681 -0.000000 0.001448 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1995203540 eV energy without entropy= -689.1995203540 energy(sigma->0) = -689.19952035 d Force = 0.2547430E-03[ 0.917E-04, 0.418E-03] d Energy = 0.2942401E-03-0.395E-04 d Force =-0.6048426E+00[-0.605E+00,-0.605E+00] d Ewald = 0.3740661E+00-0.979E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4270840E-04 (-0.1020465E-01) number of electron 559.9999978 magnetization augmentation part 35.1182496 magnetization free energy = -0.676840844813E+03 energy without entropy= -0.676840844813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1914959E-03 (-0.2450598E-03) number of electron 559.9999978 magnetization augmentation part 35.1192395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.676841036309E+03 energy without entropy= -0.676841036309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1941341E-04 (-0.6338470E-05) number of electron 559.9999978 magnetization augmentation part 35.1187677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 1.0438 1.9664 free energy = -0.676841016896E+03 energy without entropy= -0.676841016896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2482062E-05 (-0.4363114E-05) number of electron 559.9999978 magnetization augmentation part 35.1187677 magnetization free energy = -0.676841014414E+03 energy without entropy= -0.676841014414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4895 2 -35.4895 3 -35.1252 4 -35.1252 5 -35.0511 6 -35.0511 7 -35.0511 8 -35.0511 9 -39.1260 10 -39.1800 11 -39.0568 12 -39.0568 13 -39.0381 14 -39.0381 15 -39.0381 16 -39.0381 17 -95.1380 18 -95.1380 19 -95.1380 20 -95.1380 21 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329 8.3542 0.00000 330 8.3970 0.00000 331 8.4477 0.00000 332 8.4847 0.00000 333 8.4984 0.00000 334 8.5151 0.00000 335 8.5170 0.00000 336 8.5667 0.00000 337 8.5884 0.00000 338 8.6008 0.00000 339 8.7000 0.00000 340 8.7189 0.00000 341 8.7276 0.00000 342 8.7473 0.00000 343 8.7708 0.00000 344 8.7863 0.00000 345 8.7995 0.00000 346 8.8553 0.00000 347 8.8945 0.00000 348 8.9367 0.00000 349 8.9434 0.00000 350 9.0249 0.00000 351 9.0351 0.00000 352 9.0393 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2070 2.00000 2 -28.2070 2.00000 3 -27.8604 2.00000 4 -27.8604 2.00000 5 -27.7813 2.00000 6 -27.7813 2.00000 7 -27.7752 2.00000 8 -27.7752 2.00000 9 -23.5553 2.00000 10 -23.5480 2.00000 11 -23.4907 2.00000 12 -23.4862 2.00000 13 -23.2560 2.00000 14 -23.2495 2.00000 15 -23.1948 2.00000 16 -23.1912 2.00000 17 -20.0981 2.00000 18 -20.0710 2.00000 19 -20.0369 2.00000 20 -20.0120 2.00000 21 -19.9376 2.00000 22 -19.9181 2.00000 23 -19.8981 2.00000 24 -19.8963 2.00000 25 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-689.2001190771 energy(sigma->0) = -689.20011908 d Force = 0.5536666E-03[ 0.350E-03, 0.757E-03] d Energy = 0.5987231E-03-0.451E-04 d Force = 0.1764260E+01[ 0.176E+01, 0.177E+01] d Ewald = 0.1881367E+01-0.117E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000599 1 .order -0.000560 -0.000763 -0.000357 (g-gl).g = 0.181E-02 g.g = 0.217E-02 gl.gl = 0.400E-02 g(Force) = 0.211E-02 g(Stress)= 0.557E-04 ortho = 0.320E-03 gamma = 0.45206 trial = 0.32988 opt step = 0.62028 (harmonic = 0.62028) maximal distance =0.00268396 next E = -689.200238 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3484710E-03 (-0.7920242E-02) number of electron 559.9999977 magnetization augmentation part 35.1158565 magnetization free energy = -0.676840668425E+03 energy without entropy= -0.676840668425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1494721E-03 (-0.1918709E-03) number of electron 559.9999977 magnetization augmentation part 35.1168853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 0.9680 free energy = -0.676840817897E+03 energy without entropy= -0.676840817897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1545537E-04 (-0.4886706E-05) number of electron 559.9999977 magnetization augmentation part 35.1165306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 1.0421 1.9663 free energy = -0.676840802441E+03 energy without entropy= -0.676840802441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2411187E-05 (-0.3409748E-05) number of electron 559.9999977 magnetization augmentation part 35.1165306 magnetization free energy = -0.676840800030E+03 energy without entropy= -0.676840800030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4897 2 -35.4897 3 -35.1250 4 -35.1250 5 -35.0503 6 -35.0503 7 -35.0503 8 -35.0503 9 -39.1267 10 -39.1797 11 -39.0574 12 -39.0575 13 -39.0363 14 -39.0363 15 -39.0363 16 -39.0363 17 -95.1386 18 -95.1386 19 -95.1386 20 -95.1386 21 -94.8559 22 -94.8559 23 -94.8559 24 -94.8559 25 -93.8639 26 -93.8639 27 -93.3303 28 -93.3303 29 -93.2384 30 -93.2384 31 -93.2384 32 -93.2384 33 -74.4081 34 -74.4081 35 -74.4081 36 -74.4081 37 -74.6279 38 -74.6279 39 -74.6279 40 -74.6279 41 -74.6115 42 -74.6115 43 -74.6115 44 -74.6115 45 -74.8094 46 -74.8094 47 -74.8094 48 -74.8094 49 -74.5861 50 -74.5861 51 -74.5861 52 -74.5861 53 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0.001151 -0.003580 12.71389 4.82466 2.61000 0.006579 0.001151 0.003580 13.22019 -0.00000 7.61788 0.012734 0.000000 -0.009559 5.74429 -0.00000 1.73716 -0.012734 0.000000 0.009559 12.25299 -0.00000 8.89859 0.001006 0.000000 0.007644 6.71149 -0.00000 0.45645 -0.001006 0.000000 -0.007644 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2003152420 eV energy without entropy= -689.2003152420 energy(sigma->0) = -689.20031524 d Force = 0.1544180E-03[ 0.746E-06, 0.308E-03] d Energy = 0.1961650E-03-0.417E-04 d Force = 0.1551573E+01[ 0.155E+01, 0.155E+01] d Ewald = 0.1654701E+01-0.103E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3943348E-03 (-0.9293151E-02) number of electron 559.9999976 magnetization augmentation part 35.1148833 magnetization free energy = -0.676840408107E+03 energy without entropy= -0.676840408107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1666437E-03 (-0.2084605E-03) number of electron 559.9999976 magnetization augmentation part 35.1163317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.676840574750E+03 energy without entropy= -0.676840574750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1411569E-04 (-0.4447078E-05) number of electron 559.9999976 magnetization augmentation part 35.1163434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 1.0499 1.8987 free energy = -0.676840560635E+03 energy without entropy= -0.676840560635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) 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2.50713 -0.002058 0.001155 -0.001202 16.19251 3.20991 6.64159 0.002058 0.001155 0.001202 6.25101 4.82499 6.74425 0.002058 -0.001155 0.001202 12.71386 4.82499 2.60979 -0.002058 -0.001155 -0.001202 13.22140 -0.00000 7.61648 0.016153 0.000000 -0.007306 5.74348 -0.00000 1.73755 -0.016153 0.000000 0.007306 12.25400 -0.00000 8.89762 0.004259 0.000000 0.003130 6.71088 -0.00000 0.45641 -0.004259 -0.000000 -0.003130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2008345483 eV energy without entropy= -689.2008345483 energy(sigma->0) = -689.20083455 d Force = 0.4830376E-03[ 0.392E-03, 0.574E-03] d Energy = 0.5193063E-03-0.363E-04 d Force = 0.6792004E+00[ 0.679E+00, 0.679E+00] d Ewald = 0.1019057E+01-0.340E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000519 1 .order -0.000496 -0.000590 -0.000401 (g-gl).g = 0.239E-02 g.g = 0.212E-02 gl.gl = 0.217E-02 g(Force) = 0.209E-02 g(Stress)= 0.306E-04 ortho = 0.286E-04 gamma = 1.10241 trial = 0.27449 opt step = 0.85792 (harmonic = 0.85792) maximal distance =0.00414651 next E = -689.201238 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1770451E-02 (-0.4194778E-01) number of electron 559.9999975 magnetization augmentation part 35.1131827 magnetization free energy = -0.676838790184E+03 energy without entropy= -0.676838790184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7489292E-03 (-0.9348898E-03) number of electron 559.9999975 magnetization augmentation part 35.1161117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 0.9281 free energy = -0.676839539113E+03 energy without entropy= -0.676839539113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6410551E-04 (-0.2006086E-04) number of electron 559.9999975 magnetization augmentation part 35.1161296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 1.0570 1.8814 free energy = -0.676839475008E+03 energy without entropy= -0.676839475008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1541081E-04 (-0.1501649E-04) number of electron 559.9999975 magnetization augmentation part 35.1156371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.2597 0.9271 0.9271 free energy = -0.676839459597E+03 energy without entropy= -0.676839459597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.1445369E-05 (-0.2308892E-05) number of electron 559.9999975 magnetization augmentation part 35.1156371 magnetization free energy = -0.676839461042E+03 energy without entropy= -0.676839461042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4897 2 -35.4897 3 -35.1206 4 -35.1206 5 -35.0475 6 -35.0475 7 -35.0475 8 -35.0475 9 -39.1290 10 -39.1727 11 -39.0553 12 -39.0553 13 -39.0380 14 -39.0380 15 -39.0380 16 -39.0380 17 -95.1376 18 -95.1376 19 -95.1376 20 -95.1376 21 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15.26466 2.01990 6.24806 0.006418 0.014992 -0.006654 25.20697 6.01436 6.14466 0.006418 -0.014992 -0.006654 13.64336 6.01436 3.00043 -0.006418 -0.014992 0.006654 22.65611 3.20855 2.50593 -0.020353 0.005960 -0.011114 16.19423 3.20855 6.63916 0.020353 0.005960 0.011114 6.25191 4.82571 6.74256 0.020353 -0.005960 0.011114 12.71379 4.82571 2.60933 -0.020353 -0.005960 -0.011114 13.22397 -0.00000 7.61353 0.023652 -0.000000 -0.002721 5.74174 -0.00000 1.73837 -0.023652 -0.000000 0.002721 12.25613 -0.00000 8.89556 0.011564 -0.000000 -0.006471 6.70957 -0.00000 0.45633 -0.011564 -0.000000 0.006471 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2013485999 eV energy without entropy= -689.2013485999 energy(sigma->0) = -689.20134860 d Force = 0.4751725E-03[ 0.117E-03, 0.834E-03] d Energy = 0.5140516E-03-0.389E-04 d Force = 0.1443521E+01[ 0.144E+01, 0.144E+01] d Ewald = 0.2165934E+01-0.722E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3594517E-03 (-0.9222566E-02) number of electron 559.9999974 magnetization augmentation part 35.1149490 magnetization free energy = -0.676839100145E+03 energy without entropy= -0.676839100145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1707683E-03 (-0.2005754E-03) number of electron 559.9999974 magnetization augmentation part 35.1162546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.676839270913E+03 energy without entropy= -0.676839270913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1181370E-04 (-0.4174593E-05) number of electron 559.9999974 magnetization augmentation part 35.1170684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 1.0551 2.0663 free energy = -0.676839259100E+03 energy without entropy= -0.676839259100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1927809E-05 (-0.2704469E-05) number of electron 559.9999974 magnetization augmentation part 35.1170684 magnetization free energy = -0.676839257172E+03 energy without entropy= -0.676839257172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4896 2 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5.60787 -0.002862 -0.004750 -0.020983 20.19116 1.70608 6.97626 0.015262 -0.007406 -0.002450 18.65990 1.70608 2.16761 -0.015262 -0.007406 0.002450 8.71733 6.32767 2.27128 -0.015262 0.007406 0.002450 10.24859 6.32767 7.07993 0.015262 0.007406 -0.002450 3.70097 2.01966 3.10401 -0.005782 0.003885 0.005712 15.26496 2.01966 6.24719 0.005782 0.003885 -0.005712 25.20752 6.01409 6.14352 0.005782 -0.003885 -0.005712 13.64353 6.01409 3.00034 -0.005782 -0.003885 0.005712 22.65599 3.20790 2.50548 -0.010899 0.003407 -0.006093 16.19507 3.20790 6.63839 0.010899 0.003407 0.006093 6.25251 4.82585 6.74206 0.010899 -0.003407 0.006093 12.71342 4.82585 2.60914 -0.010899 -0.003407 -0.006093 13.22528 -0.00000 7.61237 0.012031 -0.000000 0.002016 5.74064 -0.00000 1.73884 -0.012031 -0.000000 -0.002016 12.25715 -0.00000 8.89479 0.012322 -0.000000 -0.007834 6.70878 -0.00000 0.45641 -0.012322 -0.000000 0.007834 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2019157717 eV energy without entropy= -689.2019157717 energy(sigma->0) = -689.20191577 d Force = 0.5428905E-03[ 0.428E-03, 0.658E-03] d Energy = 0.5671718E-03-0.243E-04 d Force =-0.6760721E+00[-0.676E+00,-0.676E+00] d Ewald =-0.1764583E+00-0.500E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000567 1 .order -0.000548 -0.000667 -0.000429 (g-gl).g = 0.273E-02 g.g = 0.298E-02 gl.gl = 0.212E-02 g(Force) = 0.290E-02 g(Stress)= 0.791E-04 ortho = 0.173E-03 gamma = 1.28766 trial = 0.20828 opt step = 0.58320 (harmonic = 0.58320) maximal distance =0.00393015 next E = -689.202282 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1384222E-02 (-0.2992747E-01) number of electron 559.9999973 magnetization augmentation part 35.1155819 magnetization free energy = -0.676837874877E+03 energy without entropy= -0.676837874877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5408739E-03 (-0.6425096E-03) number of electron 559.9999973 magnetization augmentation part 35.1178474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9994 0.9994 free energy = -0.676838415751E+03 energy without entropy= -0.676838415751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4021589E-04 (-0.1392133E-04) number of electron 559.9999973 magnetization augmentation part 35.1193011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5596 1.0557 2.0635 free energy = -0.676838375535E+03 energy without entropy= -0.676838375535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7098301E-05 (-0.8996350E-05) number of electron 559.9999973 magnetization augmentation part 35.1193011 magnetization free energy = -0.676838368437E+03 energy without entropy= -0.676838368437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4895 2 -35.4895 3 -35.1195 4 -35.1195 5 -35.0456 6 -35.0456 7 -35.0456 8 -35.0456 9 -39.1251 10 -39.1751 11 -39.0534 12 -39.0534 13 -39.0387 14 -39.0387 15 -39.0387 16 -39.0387 17 -95.1350 18 -95.1350 19 -95.1350 20 -95.1350 21 -94.8544 22 -94.8544 23 -94.8544 24 -94.8544 25 -93.8655 26 -93.8655 27 -93.3239 28 -93.3239 29 -93.2371 30 -93.2371 31 -93.2371 32 -93.2371 33 -74.4120 34 -74.4120 35 -74.4120 36 -74.4120 37 -74.6259 38 -74.6259 39 -74.6259 40 -74.6259 41 -74.6079 42 -74.6079 43 -74.6079 44 -74.6079 45 -74.8081 46 -74.8081 47 -74.8081 48 -74.8081 49 -74.5808 50 -74.5808 51 -74.5808 52 -74.5808 53 -74.5032 54 -74.5032 55 -74.5032 56 -74.5032 57 -74.6990 58 -74.6990 59 -74.6990 60 -74.6990 61 -74.1775 62 -74.1775 63 -74.1775 64 -74.1775 65 -75.2052 66 -75.2052 67 -74.8870 68 -74.8870 69 -75.0924 70 -75.0924 71 -75.0924 72 -75.0924 73 -74.8348 74 -74.8348 75 -74.8348 76 -74.8348 77 -75.3306 78 -75.3306 79 -75.3306 80 -75.3306 81 -75.1163 82 -75.1163 83 -75.1163 84 -75.1163 85 -75.0622 86 -75.0622 87 -38.7289 88 -38.7289 89 -39.1198 90 -39.1198 91 -38.0292 92 -38.0292 93 -38.9722 94 -38.9722 95 -38.2447 96 -38.2447 97 -38.2447 98 -38.2447 99 -38.5663 100 -38.5662 101 -38.5663 102 -38.5662 103 -38.2309 104 -38.2310 105 -38.2309 106 -38.2310 107 -38.4780 108 -38.4780 109 -38.4780 110 -38.4780 111 -39.0895 112 -39.0895 113 -39.0895 114 -39.0895 115 -38.7983 116 -38.7983 117 -38.7983 118 -38.7983 119 -38.6142 120 -38.6142 121 -38.6142 122 -38.6142 123 -38.4561 124 -38.4561 125 -38.4561 126 -38.4561 127 -38.5669 128 -38.5669 129 -38.7366 130 -38.7366 E-fermi : -0.2417 XC(G=0): -8.5405 alpha+bet : -7.7239 Fermi energy: -0.2416838498 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2070 2.00000 2 -28.2070 2.00000 3 -27.8549 2.00000 4 -27.8548 2.00000 5 -27.7760 2.00000 6 -27.7760 2.00000 7 -27.7698 2.00000 8 -27.7697 2.00000 9 -23.5552 2.00000 10 -23.5464 2.00000 11 -23.4893 2.00000 12 -23.4865 2.00000 13 -23.2504 2.00000 14 -23.2448 2.00000 15 -23.1903 2.00000 16 -23.1858 2.00000 17 -20.1075 2.00000 18 -20.0799 2.00000 19 -20.0488 2.00000 20 -20.0216 2.00000 21 -19.9351 2.00000 22 -19.9129 2.00000 23 -19.8962 2.00000 24 -19.8935 2.00000 25 -19.8573 2.00000 26 -19.8363 2.00000 27 -19.7989 2.00000 28 -19.7975 2.00000 29 -19.7145 2.00000 30 -19.7112 2.00000 31 -19.6799 2.00000 32 -19.6718 2.00000 33 -19.6661 2.00000 34 -19.6570 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3.20674 2.50466 0.005965 -0.001171 0.003013 16.19659 3.20674 6.63700 -0.005965 -0.001171 -0.003013 6.25357 4.82610 6.74116 -0.005965 0.001171 -0.003013 12.71275 4.82610 2.60881 0.005965 0.001171 0.003013 13.22765 -0.00000 7.61028 -0.009176 0.000000 0.010564 5.73867 -0.00000 1.73969 0.009176 0.000000 -0.010564 12.25897 -0.00000 8.89340 0.013634 0.000000 -0.011085 6.70735 -0.00000 0.45657 -0.013634 0.000000 0.011085 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2024099853 eV energy without entropy= -689.2024099853 energy(sigma->0) = -689.20240999 d Force = 0.4231048E-03[ 0.760E-04, 0.770E-03] d Energy = 0.4942136E-03-0.711E-04 d Force =-0.1216653E+01[-0.122E+01,-0.122E+01] d Ewald =-0.3172077E+00-0.899E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5491703E-03 (-0.6974519E-02) number of electron 559.9999973 magnetization augmentation part 35.1186489 magnetization free energy = -0.676838924706E+03 energy without entropy= -0.676838924706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1286839E-03 (-0.1527133E-03) number of electron 559.9999973 magnetization augmentation part 35.1177899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 0.9903 free energy = -0.676839053390E+03 energy without entropy= -0.676839053390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1012554E-04 (-0.3878742E-05) number of electron 559.9999973 magnetization augmentation part 35.1180508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 1.0666 1.8850 free energy = -0.676839043264E+03 energy without entropy= -0.676839043264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.2205990E-05 (-0.2081533E-05) number of electron 559.9999973 magnetization augmentation part 35.1180508 magnetization free energy = -0.676839041058E+03 energy without entropy= -0.676839041058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4897 2 -35.4897 3 -35.1195 4 -35.1195 5 -35.0446 6 -35.0446 7 -35.0446 8 -35.0446 9 -39.1256 10 -39.1774 11 -39.0535 12 -39.0535 13 -39.0396 14 -39.0396 15 -39.0396 16 -39.0396 17 -95.1355 18 -95.1355 19 -95.1355 20 -95.1355 21 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-0.001335 2.26177 -0.00000 5.79119 -0.001057 -0.000000 -0.000274 16.70495 -0.00000 3.55865 0.001057 -0.000000 0.000274 23.40818 6.23928 1.03566 0.004581 0.000594 -0.001966 15.44517 6.23928 8.10555 -0.004581 0.000594 0.001966 5.50186 1.79327 8.20987 -0.004581 -0.000594 0.001966 13.46487 1.79327 1.13997 0.004581 -0.000594 -0.001966 20.43046 3.86417 8.57636 0.000049 0.000381 0.002053 18.42289 3.86417 0.56485 -0.000049 0.000381 -0.002053 8.47958 4.16837 0.66917 -0.000049 -0.000381 -0.002053 10.48715 4.16837 8.68067 0.000049 -0.000381 0.002053 20.91418 4.17370 3.83193 0.000721 -0.008631 -0.001053 17.93916 4.17370 5.30928 -0.000721 -0.008631 0.001053 7.99585 3.85884 5.41359 -0.000721 0.008631 0.001053 10.97088 3.85884 3.93625 0.000721 0.008631 -0.001053 20.74344 5.10064 6.06661 -0.000759 -0.001037 0.005149 18.10990 5.10064 3.07460 0.000759 -0.001037 -0.005149 8.16659 2.93190 3.17891 0.000759 0.001037 -0.005149 10.80013 2.93190 6.17093 -0.000759 0.001037 0.005149 20.87692 6.59670 4.13116 0.006166 0.006742 -0.007628 17.97642 6.59670 5.01005 -0.006166 0.006742 0.007628 8.03311 1.43584 5.11437 -0.006166 -0.006742 0.007628 10.93361 1.43584 4.23547 0.006166 -0.006742 -0.007628 20.37921 1.45004 8.86905 -0.004056 -0.005359 -0.002097 18.47414 1.45004 0.27216 0.004056 -0.005359 0.002097 8.53083 6.58250 0.37647 0.004056 0.005359 0.002097 10.43590 6.58250 8.97337 -0.004056 0.005359 -0.002097 21.28385 2.95051 1.26568 -0.001966 0.002512 0.001316 17.56949 2.95051 7.87553 0.001966 0.002512 -0.001316 7.62618 5.08203 7.97984 0.001966 -0.002512 -0.001316 11.34054 5.08203 1.37000 -0.001966 -0.002512 0.001316 22.81073 5.35638 4.82158 0.000945 -0.002112 -0.002072 16.04261 5.35638 4.31963 -0.000945 -0.002112 0.002072 6.09930 2.67616 4.42395 -0.000945 0.002112 0.002072 12.86742 2.67616 4.92589 0.000945 0.002112 -0.002072 3.40099 2.69516 0.10961 0.005458 0.004570 0.005147 15.56573 2.69516 9.24023 -0.005458 0.004570 -0.005147 25.50904 5.33739 9.13592 -0.005458 -0.004570 -0.005147 13.34430 5.33739 0.00530 0.005458 -0.004570 0.005147 0.72716 -0.00000 1.94601 -0.007877 -0.000000 -0.001063 18.23957 -0.00000 7.40383 0.007877 -0.000000 0.001063 10.00103 -0.00000 6.63757 0.023849 -0.000000 0.027737 8.96570 -0.00000 2.71227 -0.023849 -0.000000 -0.027737 3.64048 2.75204 6.11764 0.009481 -0.014735 0.006764 15.32624 2.75204 3.23220 -0.009481 -0.014735 -0.006764 25.26955 5.28050 3.12788 -0.009481 0.014735 -0.006764 13.58379 5.28050 6.01333 0.009481 0.014735 0.006764 20.41582 5.84199 1.49271 0.003854 0.006625 0.001617 18.43753 5.84199 7.64850 -0.003854 0.006625 -0.001617 8.49422 2.19056 7.75281 -0.003854 -0.006625 -0.001617 10.47251 2.19056 1.59702 0.003854 -0.006625 0.001617 19.83251 2.21109 6.20763 -0.001830 0.003215 -0.004869 19.02084 2.21109 2.93358 0.001830 0.003215 0.004869 9.07753 5.82146 3.03790 0.001830 -0.003215 0.004869 9.88920 5.82146 6.31194 -0.001830 -0.003215 -0.004869 3.61070 3.00085 3.18811 -0.007063 0.005417 0.001579 15.35603 3.00085 6.16172 0.007063 0.005417 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15.26598 2.01886 6.24518 0.005623 -0.004489 -0.005080 25.20929 6.01369 6.14086 0.005623 0.004489 -0.005080 13.64406 6.01369 3.00035 -0.005623 0.004489 0.005080 22.65599 3.20626 2.50455 0.006446 -0.000233 0.003541 16.19735 3.20626 6.63666 -0.006446 -0.000233 -0.003541 6.25405 4.82629 6.74098 -0.006446 0.000233 -0.003541 12.71268 4.82629 2.60886 0.006446 0.000233 0.003541 13.22871 -0.00000 7.60984 -0.015556 -0.000000 0.011592 5.73801 -0.00000 1.74000 0.015556 -0.000000 -0.011592 12.26011 -0.00000 8.89301 0.012144 -0.000000 -0.014369 6.70661 -0.00000 0.45683 -0.012144 -0.000000 0.014369 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2028530187 eV energy without entropy= -689.2028530187 energy(sigma->0) = -689.20285302 d Force = 0.4114561E-03[ 0.311E-03, 0.512E-03] d Energy = 0.4430334E-03-0.316E-04 d Force =-0.1248381E-01[-0.126E-01,-0.124E-01] d Ewald =-0.4980482E-02-0.750E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000443 1 .order -0.000413 -0.000514 -0.000312 (g-gl).g = 0.170E-02 g.g = 0.174E-02 gl.gl = 0.298E-02 g(Force) = 0.169E-02 g(Stress)= 0.452E-04 ortho = 0.137E-03 gamma = 0.57138 trial = 0.28327 opt step = 0.72055 (harmonic = 0.72055) maximal distance =0.00358744 next E = -689.203064 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3183964E-03 (-0.1653233E-01) number of electron 559.9999971 magnetization augmentation part 35.1172991 magnetization free energy = -0.676839361660E+03 energy without entropy= -0.676839361660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2992210E-03 (-0.3577415E-03) number of electron 559.9999971 magnetization augmentation part 35.1162190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9869 0.9869 free energy = -0.676839660881E+03 energy without entropy= -0.676839660881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2622178E-04 (-0.9189516E-05) number of electron 559.9999971 magnetization augmentation part 35.1167492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 1.0734 1.8684 free energy = -0.676839634660E+03 energy without entropy= -0.676839634660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6664624E-05 (-0.5011165E-05) number of electron 559.9999971 magnetization augmentation part 35.1167492 magnetization free energy = -0.676839627995E+03 energy without entropy= -0.676839627995E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4903 2 -35.4903 3 -35.1195 4 -35.1195 5 -35.0431 6 -35.0431 7 -35.0431 8 -35.0431 9 -39.1270 10 -39.1806 11 -39.0536 12 -39.0536 13 -39.0407 14 -39.0407 15 -39.0407 16 -39.0407 17 -95.1362 18 -95.1362 19 -95.1362 20 -95.1362 21 -94.8511 22 -94.8511 23 -94.8511 24 -94.8511 25 -93.8701 26 -93.8701 27 -93.3277 28 -93.3277 29 -93.2345 30 -93.2345 31 -93.2345 32 -93.2345 33 -74.4067 34 -74.4067 35 -74.4067 36 -74.4067 37 -74.6246 38 -74.6246 39 -74.6246 40 -74.6246 41 -74.6104 42 -74.6104 43 -74.6104 44 -74.6104 45 -74.8074 46 -74.8074 47 -74.8074 48 -74.8074 49 -74.5839 50 -74.5839 51 -74.5839 52 -74.5839 53 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alpha+bet : -7.7236 Fermi energy: -0.2405144744 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2079 2.00000 2 -28.2078 2.00000 3 -27.8550 2.00000 4 -27.8549 2.00000 5 -27.7736 2.00000 6 -27.7736 2.00000 7 -27.7674 2.00000 8 -27.7673 2.00000 9 -23.5541 2.00000 10 -23.5453 2.00000 11 -23.4884 2.00000 12 -23.4855 2.00000 13 -23.2564 2.00000 14 -23.2508 2.00000 15 -23.1963 2.00000 16 -23.1918 2.00000 17 -20.1019 2.00000 18 -20.0743 2.00000 19 -20.0422 2.00000 20 -20.0150 2.00000 21 -19.9334 2.00000 22 -19.9110 2.00000 23 -19.8930 2.00000 24 -19.8902 2.00000 25 -19.8551 2.00000 26 -19.8340 2.00000 27 -19.7950 2.00000 28 -19.7937 2.00000 29 -19.7119 2.00000 30 -19.7086 2.00000 31 -19.6764 2.00000 32 -19.6693 2.00000 33 -19.6625 2.00000 34 -19.6538 2.00000 35 -19.6435 2.00000 36 -19.6321 2.00000 37 -19.4152 2.00000 38 -19.3822 2.00000 39 -19.3713 2.00000 40 -19.3641 2.00000 41 -19.3198 2.00000 42 -19.3190 2.00000 43 -19.2966 2.00000 44 -19.2925 2.00000 45 -19.2772 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-0.001333 -0.004414 12.71257 4.82658 2.60894 0.007423 -0.001333 0.004414 13.23035 -0.00000 7.60915 -0.025497 0.000000 0.013121 5.73699 -0.00000 1.74048 0.025497 0.000000 -0.013121 12.26187 -0.00000 8.89239 0.009511 0.000000 -0.019959 6.70548 -0.00000 0.45724 -0.009511 0.000000 0.019959 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2030826478 eV energy without entropy= -689.2030826478 energy(sigma->0) = -689.20308265 d Force = 0.1926677E-03[-0.942E-04, 0.480E-03] d Energy = 0.2296291E-03-0.370E-04 d Force =-0.1956988E-01[-0.198E-01,-0.194E-01] d Ewald =-0.7880368E-02-0.117E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3283208E-03 (-0.4428889E-02) number of electron 559.9999971 magnetization augmentation part 35.1172476 magnetization free energy = -0.676839962980E+03 energy without entropy= -0.676839962980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.8003926E-04 (-0.9123605E-04) number of electron 559.9999971 magnetization augmentation part 35.1167255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 0.9616 free energy = -0.676840043020E+03 energy without entropy= -0.676840043020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4168171E-05 (-0.1569196E-05) number of electron 559.9999971 magnetization augmentation part 35.1167255 magnetization free energy = -0.676840038852E+03 energy without entropy= -0.676840038852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2921566 Edisp (eV): -12.36332 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.00574 1132.00574 1132.00574 Ewald -5179.83011 -8232.17844 -7163.85579 0.00000 -0.00000 386.53308 Hartree 6026.16830 3967.91501 4404.22570 -0.00005 -0.00004 271.12430 E(xc) -2508.40828 -2513.19172 -2509.53106 0.00012 0.00001 1.12447 Local -9099.12403 -4209.78048 -5499.18369 0.00123 0.00006 -641.00132 n-local -685.55985 -694.70016 -685.27304 0.00374 -0.00217 -2.33311 augment 157.17419 171.01166 156.18759 -0.00004 -0.00024 -0.37333 Kinetic 10171.62869 10393.76757 10179.15549 0.06595 -0.00042 -15.36827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97563 -14.97883 -13.62871 -0.00000 0.00000 0.44728 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2033601670 eV energy without entropy= -689.2033601670 energy(sigma->0) = -689.20336017 d Force = 0.2624555E-03[ 0.248E-03, 0.277E-03] d Energy = 0.2775192E-03-0.151E-04 d Force = 0.5198849E+00[ 0.520E+00, 0.520E+00] d Ewald = 0.5061607E+00 0.137E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000278 1 .order -0.000268 -0.000282 -0.000255 (g-gl).g = 0.267E-02 g.g = 0.223E-02 gl.gl = 0.174E-02 g(Force) = 0.220E-02 g(Stress)= 0.222E-04 ortho =-0.210E-03 gamma = 1.53822 trial = 0.14805 opt step = 0.59219 (harmonic = 1.55482) maximal distance =0.00472042 next E = -689.204561 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2735811E-03 (-0.3955197E-01) number of electron 559.9999968 magnetization augmentation part 35.1177291 magnetization free energy = -0.676840316601E+03 energy without entropy= -0.676840316601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6988645E-03 (-0.7989349E-03) number of electron 559.9999968 magnetization augmentation part 35.1163284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.676841015465E+03 energy without entropy= -0.676841015465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3923183E-04 (-0.1510621E-04) number of electron 559.9999968 magnetization augmentation part 35.1161465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 1.0492 1.9890 free energy = -0.676840976233E+03 energy without entropy= -0.676840976233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9806907E-05 (-0.1157250E-04) number of electron 559.9999968 magnetization augmentation part 35.1165171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.2767 0.9457 0.9457 free energy = -0.676840966427E+03 energy without entropy= -0.676840966427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2855013E-06 (-0.2105134E-05) number of electron 559.9999968 magnetization augmentation part 35.1165171 magnetization free energy = -0.676840966712E+03 energy without entropy= -0.676840966712E+03 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-.134E-10 -.324E-10 0.348E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42994 -0.00000 3.86934 0.000758 0.000000 -0.006266 5.53913 -0.00000 5.48070 -0.000758 0.000000 0.006266 2.93818 -0.00000 8.87534 0.003542 0.000000 0.000131 16.03090 -0.00000 0.47470 -0.003542 0.000000 -0.000131 22.99678 4.94245 7.79669 0.002480 0.002020 0.000594 15.86183 4.94245 1.34380 -0.002480 0.002020 -0.000594 5.91707 3.08857 1.44857 -0.002480 -0.002020 -0.000594 13.05201 3.08857 7.90147 0.002480 -0.002020 0.000594 9.48454 -0.00000 4.67502 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.51215 4.01551 4.72741 0.000000 0.000000 -0.000000 14.45692 4.01551 4.62263 0.000000 0.000000 -0.000000 19.69685 4.01741 2.14729 0.000722 0.011013 -0.005400 19.16176 4.01741 6.99320 -0.000722 0.011013 0.005400 9.21699 4.01361 7.09797 -0.000722 -0.011013 0.005400 9.75208 4.01361 2.25207 0.000722 -0.011013 -0.005400 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-0.00000 8.89115 0.001547 0.000000 -0.016735 6.70290 -0.00000 0.45889 -0.001547 0.000000 0.016735 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2038827468 eV energy without entropy= -689.2038827468 energy(sigma->0) = -689.20388275 d Force = 0.5025763E-03[ 0.262E-03, 0.744E-03] d Energy = 0.5225798E-03-0.200E-04 d Force = 0.1563181E+01[ 0.157E+01, 0.156E+01] d Ewald = 0.1522146E+01 0.410E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2214777E-02 (-0.1592374E+00) number of electron 559.9999964 magnetization augmentation part 35.1183011 magnetization free energy = -0.676838751650E+03 energy without entropy= -0.676838751650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2893027E-02 (-0.3275948E-02) number of electron 559.9999965 magnetization augmentation part 35.1155379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 0.9286 free energy = -0.676841644677E+03 energy without entropy= -0.676841644677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1642039E-03 (-0.5767547E-04) number of electron 559.9999965 magnetization augmentation part 35.1151247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 1.0461 2.0069 free energy = -0.676841480473E+03 energy without entropy= -0.676841480473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4217117E-04 (-0.4798301E-04) number of electron 559.9999965 magnetization augmentation part 35.1158466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.2665 0.9516 0.9516 free energy = -0.676841438302E+03 energy without entropy= -0.676841438302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2647073E-05 (-0.9148430E-05) number of electron 559.9999965 magnetization augmentation part 35.1158466 magnetization free energy = -0.676841440949E+03 energy without entropy= -0.676841440949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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6.69904 -0.00000 0.46136 0.010605 -0.000000 0.012110 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2035229492 eV energy without entropy= -689.2035229492 energy(sigma->0) = -689.20352295 d Force =-0.3997727E-03[-0.132E-02, 0.523E-03] d Energy =-0.3597976E-03-0.400E-04 d Force = 0.3142264E+01[ 0.315E+01, 0.313E+01] d Ewald = 0.3060769E+01 0.815E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1421619E-02 (-0.7868150E-01) number of electron 559.9999967 magnetization augmentation part 35.1147020 magnetization free energy = -0.676840016682E+03 energy without entropy= -0.676840016682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1393817E-02 (-0.1603087E-02) number of electron 559.9999967 magnetization augmentation part 35.1167806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 0.9117 free energy = -0.676841410499E+03 energy without entropy= -0.676841410499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8945786E-04 (-0.2945093E-04) number of electron 559.9999967 magnetization augmentation part 35.1169315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 1.0526 1.9725 free energy = -0.676841321042E+03 energy without entropy= -0.676841321042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2354550E-04 (-0.2462190E-04) number of electron 559.9999967 magnetization augmentation part 35.1163442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.2479 0.9417 0.9417 free energy = -0.676841297496E+03 energy without entropy= -0.676841297496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2722416E-05 (-0.4449501E-05) number of electron 559.9999967 magnetization augmentation part 35.1163442 magnetization free energy = -0.676841300218E+03 energy without entropy= -0.676841300218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4914 2 -35.4914 3 -35.1169 4 -35.1169 5 -35.0418 6 -35.0418 7 -35.0418 8 -35.0418 9 -39.1411 10 -39.1735 11 -39.0540 12 -39.0540 13 -39.0473 14 -39.0473 15 -39.0473 16 -39.0473 17 -95.1420 18 -95.1420 19 -95.1420 20 -95.1420 21 -94.8485 22 -94.8485 23 -94.8485 24 -94.8485 25 -93.8702 26 -93.8702 27 -93.3244 28 -93.3244 29 -93.2336 30 -93.2336 31 -93.2336 32 -93.2336 33 -74.4039 34 -74.4039 35 -74.4039 36 -74.4039 37 -74.6320 38 -74.6320 39 -74.6320 40 -74.6320 41 -74.6192 42 -74.6192 43 -74.6192 44 -74.6192 45 -74.8161 46 -74.8161 47 -74.8161 48 -74.8161 49 -74.5745 50 -74.5745 51 -74.5745 52 -74.5745 53 -74.5062 54 -74.5062 55 -74.5062 56 -74.5062 57 -74.6990 58 -74.6990 59 -74.6990 60 -74.6990 61 -74.1693 62 -74.1693 63 -74.1693 64 -74.1693 65 -75.2060 66 -75.2060 67 -74.8907 68 -74.8907 69 -75.0903 70 -75.0903 71 -75.0903 72 -75.0903 73 -74.8352 74 -74.8352 75 -74.8352 76 -74.8352 77 -75.3369 78 -75.3369 79 -75.3369 80 -75.3369 81 -75.1125 82 -75.1125 83 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0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2039719069 eV energy without entropy= -689.2039719069 energy(sigma->0) = -689.20397191 d Force = 0.4656084E-03[ 0.830E-06, 0.930E-03] d Energy = 0.4489577E-03 0.167E-04 d Force =-0.2212313E+01[-0.221E+01,-0.222E+01] d Ewald =-0.2154950E+01-0.574E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1388632E-03 (-0.1334964E-01) number of electron 559.9999967 magnetization augmentation part 35.1163630 magnetization free energy = -0.676841436359E+03 energy without entropy= -0.676841436359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2374081E-03 (-0.2884423E-03) number of electron 559.9999967 magnetization augmentation part 35.1166367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.676841673767E+03 energy without entropy= -0.676841673767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2046833E-04 (-0.6851926E-05) number of electron 559.9999967 magnetization augmentation part 35.1164474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 1.0623 1.9215 free energy = -0.676841653299E+03 energy without entropy= -0.676841653299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5185168E-05 (-0.4427175E-05) number of electron 559.9999967 magnetization augmentation part 35.1164474 magnetization free energy = -0.676841648114E+03 energy without entropy= -0.676841648114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4914 2 -35.4914 3 -35.1170 4 -35.1170 5 -35.0420 6 -35.0420 7 -35.0420 8 -35.0420 9 -39.1394 10 -39.1741 11 -39.0554 12 -39.0554 13 -39.0471 14 -39.0471 15 -39.0471 16 -39.0471 17 -95.1413 18 -95.1413 19 -95.1413 20 -95.1413 21 -94.8499 22 -94.8499 23 -94.8499 24 -94.8499 25 -93.8690 26 -93.8690 27 -93.3229 28 -93.3229 29 -93.2338 30 -93.2338 31 -93.2338 32 -93.2338 33 -74.4039 34 -74.4039 35 -74.4039 36 -74.4039 37 -74.6310 38 -74.6310 39 -74.6310 40 -74.6310 41 -74.6176 42 -74.6176 43 -74.6176 44 -74.6176 45 -74.8153 46 -74.8153 47 -74.8153 48 -74.8153 49 -74.5758 50 -74.5758 51 -74.5758 52 -74.5758 53 -74.5041 54 -74.5041 55 -74.5041 56 -74.5041 57 -74.7007 58 -74.7007 59 -74.7007 60 -74.7007 61 -74.1701 62 -74.1701 63 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-.128E-10 0.143E-10 0.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43109 -0.00000 3.86924 0.001518 0.000000 -0.006713 5.53980 -0.00000 5.48142 -0.001518 0.000000 0.006713 2.93862 -0.00000 8.87753 0.002543 0.000000 -0.001567 16.03227 -0.00000 0.47313 -0.002543 0.000000 0.001567 22.99976 4.94187 7.79656 0.001907 0.001397 0.000998 15.86255 4.94187 1.34459 -0.001907 0.001397 -0.000998 5.91684 3.08808 1.44935 -0.001907 -0.001397 -0.000998 13.05405 3.08808 7.90131 0.001907 -0.001397 0.000998 9.48545 -0.00000 4.67533 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51259 4.01498 4.72771 -0.000000 0.000000 0.000000 14.45830 4.01498 4.62295 -0.000000 0.000000 0.000000 19.69867 4.01710 2.14701 0.000979 0.008693 -0.005570 19.16364 4.01710 6.99414 -0.000979 0.008693 0.005570 9.21793 4.01286 7.09890 -0.000979 -0.008693 0.005570 9.75296 4.01286 2.25177 0.000979 -0.008693 -0.005570 21.32759 5.28190 4.72134 0.013067 -0.002777 -0.005918 17.53472 5.28190 4.41981 -0.013067 -0.002777 0.005918 7.58901 2.74806 4.52457 -0.013067 0.002777 0.005918 11.38188 2.74806 4.82609 0.013067 0.002777 -0.005918 17.03988 2.74993 9.25598 0.004103 0.000686 0.006628 21.82242 2.74993 -0.11484 -0.004103 0.000686 -0.006628 11.87671 5.28003 -0.01008 -0.004103 -0.000686 -0.006628 7.09418 5.28003 9.36074 0.004103 -0.000686 0.006628 3.89883 -0.00000 2.56355 -0.008298 0.000000 0.005049 15.07206 -0.00000 6.78711 0.008298 0.000000 -0.005049 2.26521 -0.00000 5.79581 -0.006922 0.000000 0.000643 16.70568 -0.00000 3.55485 0.006922 -0.000000 -0.000643 23.41393 6.23856 1.03197 0.001913 -0.001208 -0.000633 15.44838 6.23856 8.10918 -0.001913 -0.001208 0.000633 5.50267 1.79140 8.21393 -0.001913 0.001208 0.000633 13.46822 1.79140 1.13673 0.001913 0.001208 -0.000633 20.43625 3.86387 8.57823 -0.018580 0.014537 -0.015304 18.42606 3.86387 0.56292 0.018580 0.014537 0.015304 8.48035 4.16608 0.66768 0.018580 -0.014537 0.015304 10.49054 4.16608 8.68298 -0.018580 -0.014537 -0.015304 20.92098 4.16967 3.83256 -0.024083 0.006991 0.000430 17.94133 4.16967 5.30858 0.024083 0.006991 -0.000430 7.99562 3.86029 5.41334 0.024083 -0.006991 -0.000430 10.97527 3.86029 3.93732 -0.024083 -0.006991 0.000430 20.74879 5.09842 6.06758 -0.004202 0.009594 -0.022472 18.11351 5.09842 3.07357 0.004202 0.009594 0.022472 8.16781 2.93154 3.17833 0.004202 -0.009594 0.022472 10.80308 2.93154 6.17233 -0.004202 -0.009594 -0.022472 20.88167 6.59409 4.12920 -0.004069 -0.009337 0.011091 17.98063 6.59409 5.01194 0.004069 -0.009337 -0.011091 8.03492 1.43586 5.11670 0.004069 0.009337 -0.011091 10.93597 1.43586 4.23396 -0.004069 0.009337 0.011091 20.38449 1.44980 8.86941 0.000437 -0.000955 0.007901 18.47781 1.44980 0.27174 -0.000437 -0.000955 -0.007901 8.53210 6.58016 0.37650 -0.000437 0.000955 -0.007901 10.43879 6.58016 8.97417 0.000437 0.000955 0.007901 21.28810 2.94971 1.26520 -0.000238 -0.002007 0.004365 17.57421 2.94971 7.87594 0.000238 -0.002007 -0.004365 7.62850 5.08025 7.98070 0.000238 0.002007 -0.004365 11.34239 5.08025 1.36996 -0.000238 0.002007 0.004365 22.81543 5.35485 4.82123 0.000100 0.000734 0.004742 16.04687 5.35485 4.31992 -0.000100 0.000734 -0.004742 6.10117 2.67510 4.42468 -0.000100 -0.000734 -0.004742 12.86972 2.67510 4.92599 0.000100 -0.000734 0.004742 3.40140 2.69625 0.11079 0.016989 -0.008511 0.012553 15.56949 2.69625 9.23987 -0.016989 -0.008511 -0.012553 25.51520 5.33370 9.13511 -0.016989 0.008511 -0.012553 13.34711 5.33370 0.00604 0.016989 0.008511 0.012553 0.72567 -0.00000 1.94629 0.003477 -0.000000 0.001793 18.24522 -0.00000 7.40437 -0.003477 0.000000 -0.001793 10.00589 -0.00000 6.64030 -0.008851 0.000000 -0.019788 8.96500 -0.00000 2.71036 0.008851 0.000000 0.019788 3.64410 2.75182 6.12163 0.010524 -0.000297 -0.008717 15.32679 2.75182 3.22904 -0.010524 -0.000297 0.008717 25.27250 5.27814 3.12428 -0.010524 0.000297 0.008717 13.58980 5.27814 6.01687 0.010524 0.000297 -0.008717 20.42246 5.84103 1.49041 0.003093 -0.007667 -0.002845 18.43985 5.84103 7.65074 -0.003093 -0.007667 0.002845 8.49414 2.18893 7.75549 -0.003093 0.007667 0.002845 10.47675 2.18893 1.59517 0.003093 0.007667 -0.002845 19.84061 2.21222 6.20633 -0.007112 -0.001758 0.001738 19.02170 2.21222 2.93482 0.007112 -0.001758 -0.001738 9.07599 5.81774 3.03957 0.007112 0.001758 -0.001738 9.89490 5.81774 6.31109 -0.007112 0.001758 0.001738 3.60817 2.99870 3.19135 0.005146 0.000368 0.003091 15.36272 2.99870 6.15931 -0.005146 0.000368 -0.003091 25.30843 5.03125 6.05455 -0.005146 -0.000368 -0.003091 13.55388 5.03125 3.08660 0.005146 -0.000368 0.003091 12.29047 -0.00000 7.90915 -0.014460 0.000000 -0.003720 6.68042 -0.00000 1.44152 0.014460 0.000000 0.003720 1.68955 -0.00000 2.14214 -0.006480 0.000000 -0.008388 17.28134 -0.00000 7.20852 0.006480 0.000000 0.008388 0.27355 -0.00000 2.80629 0.002081 0.000000 0.007994 18.69734 -0.00000 6.54438 -0.002081 0.000000 -0.007994 10.92401 -0.00000 7.03472 0.007452 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-0.00000 8.89000 -0.007079 -0.000000 0.000072 6.70071 -0.00000 0.46066 0.007079 0.000000 -0.000072 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2046159198 eV energy without entropy= -689.2046159198 energy(sigma->0) = -689.20461592 d Force = 0.6078571E-03[ 0.357E-03, 0.859E-03] d Energy = 0.6440128E-03-0.362E-04 d Force = 0.1631730E+01[ 0.163E+01, 0.163E+01] d Ewald = 0.1818286E+01-0.187E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000644 1 .order -0.000622 -0.000876 -0.000368 (g-gl).g = 0.224E-02 g.g = 0.342E-02 gl.gl = 0.223E-02 g(Force) = 0.337E-02 g(Stress)= 0.531E-04 ortho = 0.112E-04 gamma = 1.00738 trial = 0.25515 opt step = 0.43978 (harmonic = 0.43978) maximal distance =0.00351537 next E = -689.204726 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1593416E-03 (-0.7013181E-02) number of electron 559.9999966 magnetization augmentation part 35.1163949 magnetization free energy = -0.676841493957E+03 energy without entropy= -0.676841493957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1281177E-03 (-0.1556298E-03) number of electron 559.9999966 magnetization augmentation part 35.1165851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 0.9655 free energy = -0.676841622075E+03 energy without entropy= -0.676841622075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8747709E-05 (-0.3675747E-05) number of electron 559.9999966 magnetization augmentation part 35.1165851 magnetization free energy = -0.676841613327E+03 energy without entropy= -0.676841613327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4915 2 -35.4915 3 -35.1170 4 -35.1170 5 -35.0421 6 -35.0421 7 -35.0421 8 -35.0421 9 -39.1387 10 -39.1742 11 -39.0561 12 -39.0561 13 -39.0472 14 -39.0471 15 -39.0472 16 -39.0471 17 -95.1412 18 -95.1412 19 -95.1412 20 -95.1412 21 -94.8493 22 -94.8493 23 -94.8493 24 -94.8493 25 -93.8689 26 -93.8689 27 -93.3218 28 -93.3218 29 -93.2343 30 -93.2343 31 -93.2343 32 -93.2343 33 -74.4046 34 -74.4046 35 -74.4046 36 -74.4046 37 -74.6320 38 -74.6320 39 -74.6320 40 -74.6320 41 -74.6163 42 -74.6163 43 -74.6163 44 -74.6163 45 -74.8131 46 -74.8131 47 -74.8131 48 -74.8131 49 -74.5752 50 -74.5752 51 -74.5752 52 -74.5752 53 -74.5032 54 -74.5032 55 -74.5032 56 -74.5032 57 -74.7026 58 -74.7025 59 -74.7026 60 -74.7025 61 -74.1716 62 -74.1716 63 -74.1716 64 -74.1716 65 -75.2061 66 -75.2061 67 -74.8857 68 -74.8857 69 -75.0900 70 -75.0900 71 -75.0900 72 -75.0900 73 -74.8345 74 -74.8345 75 -74.8345 76 -74.8345 77 -75.3409 78 -75.3409 79 -75.3409 80 -75.3409 81 -75.1128 82 -75.1128 83 -75.1128 84 -75.1128 85 -75.0614 86 -75.0614 87 -38.7305 88 -38.7305 89 -39.1236 90 -39.1236 91 -38.0318 92 -38.0318 93 -38.9665 94 -38.9665 95 -38.2399 96 -38.2399 97 -38.2399 98 -38.2399 99 -38.5631 100 -38.5631 101 -38.5631 102 -38.5631 103 -38.2265 104 -38.2266 105 -38.2265 106 -38.2266 107 -38.4806 108 -38.4806 109 -38.4806 110 -38.4806 111 -39.0988 112 -39.0988 113 -39.0988 114 -39.0988 115 -38.8096 116 -38.8096 117 -38.8096 118 -38.8096 119 -38.6131 120 -38.6130 121 -38.6131 122 -38.6130 123 -38.4531 124 -38.4530 125 -38.4531 126 -38.4530 127 -38.5732 128 -38.5732 129 -38.7389 130 -38.7389 E-fermi : -0.2428 XC(G=0): -8.5403 alpha+bet : -7.7230 Fermi energy: -0.2428350706 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-0.003171 20.42352 5.84078 1.49031 0.000012 -0.006385 0.001481 18.44026 5.84078 7.65132 -0.000012 -0.006385 -0.001481 8.49419 2.18875 7.75600 -0.000012 0.006385 -0.001481 10.47745 2.18875 1.59498 0.000012 0.006385 0.001481 19.84204 2.21216 6.20650 -0.022801 0.012485 -0.009465 19.02173 2.21216 2.93513 0.022801 0.012485 0.009465 9.07567 5.81737 3.03980 0.022801 -0.012485 0.009465 9.89598 5.81737 6.31118 -0.022801 -0.012485 -0.009465 3.60797 2.99819 3.19186 -0.000637 0.015470 0.002924 15.36368 2.99819 6.15912 0.000637 0.015470 -0.002924 25.30974 5.03134 6.05444 0.000637 -0.015470 -0.002924 13.55403 5.03134 3.08718 -0.000637 -0.015470 0.002924 12.29162 -0.00000 7.90894 -0.009881 -0.000000 -0.014094 6.68002 -0.00000 1.44204 0.009881 -0.000000 0.014094 1.68909 -0.00000 2.14254 0.010138 -0.000000 -0.004802 17.28255 -0.00000 7.20844 -0.010138 -0.000000 0.004802 0.27309 -0.00000 2.80609 0.000301 -0.000000 0.012832 18.69856 -0.00000 6.54489 -0.000301 -0.000000 -0.012832 10.92537 -0.00000 7.03469 -0.016766 -0.000000 0.008980 8.04628 -0.00000 2.31629 0.016766 -0.000000 -0.008980 9.41224 -0.00000 7.40951 0.017452 -0.000000 0.004929 9.55940 -0.00000 1.94147 -0.017452 -0.000000 -0.004929 4.26821 2.45509 6.85409 -0.004723 -0.005927 0.001538 14.70344 2.45509 2.49689 0.004723 -0.005927 -0.001538 24.64950 5.57444 2.39222 0.004723 0.005927 -0.001538 14.21427 5.57444 6.74941 -0.004723 0.005927 0.001538 3.11944 1.94243 5.89094 -0.004745 -0.015430 0.000576 15.85220 1.94243 3.46004 0.004745 -0.015430 -0.000576 25.79827 6.08710 3.35536 0.004745 0.015430 -0.000576 13.06551 6.08710 5.78627 -0.004745 0.015430 0.000576 21.32082 5.80327 1.07459 -0.001092 0.003850 -0.011861 17.54295 5.80327 8.06704 0.001092 0.003850 0.011861 7.59688 2.22626 8.17172 0.001092 -0.003850 0.011861 11.37476 2.22626 1.17926 -0.001092 -0.003850 -0.011861 20.59263 6.28529 2.35701 -0.000493 0.000945 0.001511 18.27114 6.28529 6.78462 0.000493 0.000945 -0.001511 8.32508 1.74424 6.88930 0.000493 -0.000945 -0.001511 10.64657 1.74424 2.46168 -0.000493 -0.000945 0.001511 20.50252 2.18559 5.49018 0.005494 0.001215 -0.009241 18.36126 2.18559 3.65145 -0.005494 0.001215 0.009241 8.41519 5.84394 3.75613 -0.005494 -0.001215 0.009241 10.55645 5.84394 5.59485 0.005494 -0.001215 -0.009241 20.21400 1.70392 6.96503 0.019715 -0.003910 -0.003512 18.64977 1.70392 2.17660 -0.019715 -0.003910 0.003512 8.70371 6.32561 2.28128 -0.019715 0.003910 0.003512 10.26794 6.32561 7.06970 0.019715 0.003910 -0.003512 3.69992 2.01668 3.10842 -0.005220 -0.016557 0.003005 15.27173 2.01668 6.24256 0.005220 -0.016557 -0.003005 25.21779 6.01285 6.13788 0.005220 0.016557 -0.003005 13.64598 6.01285 3.00375 -0.005220 0.016557 0.003005 22.65912 3.20215 2.50625 0.007263 0.002940 0.004236 16.20465 3.20215 6.63537 -0.007263 0.002940 -0.004236 6.25859 4.82738 6.74005 -0.007263 -0.002940 -0.004236 12.71306 4.82738 2.61093 0.007263 -0.002940 0.004236 13.23762 -0.00000 7.60833 0.010286 -0.000000 -0.013981 5.73403 -0.00000 1.74265 -0.010286 -0.000000 0.013981 12.27170 -0.00000 8.88958 -0.010855 -0.000000 0.011046 6.69995 -0.00000 0.46140 0.010855 -0.000000 -0.011046 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2047940942 eV energy without entropy= -689.2047940942 energy(sigma->0) = -689.20479409 d Force = 0.1516068E-03[ 0.449E-04, 0.258E-03] d Energy = 0.1781744E-03-0.266E-04 d Force = 0.1180888E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1315916E+01-0.135E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.6280388E-04 (-0.4193021E-03) number of electron 559.9999966 magnetization augmentation part 35.1164105 magnetization free energy = -0.676841559271E+03 energy without entropy= -0.676841559271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5111309E-05 (-0.7685386E-05) number of electron 559.9999966 magnetization augmentation part 35.1164105 magnetization free energy = -0.676841564382E+03 energy without entropy= -0.676841564382E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4915 2 -35.4915 3 -35.1170 4 -35.1170 5 -35.0422 6 -35.0422 7 -35.0422 8 -35.0422 9 -39.1383 10 -39.1743 11 -39.0566 12 -39.0566 13 -39.0473 14 -39.0473 15 -39.0473 16 -39.0473 17 -95.1412 18 -95.1412 19 -95.1412 20 -95.1412 21 -94.8497 22 -94.8497 23 -94.8497 24 -94.8497 25 -93.8683 26 -93.8683 27 -93.3216 28 -93.3216 29 -93.2341 30 -93.2341 31 -93.2341 32 -93.2341 33 -74.4045 34 -74.4045 35 -74.4045 36 -74.4045 37 -74.6319 38 -74.6319 39 -74.6319 40 -74.6319 41 -74.6161 42 -74.6161 43 -74.6161 44 -74.6161 45 -74.8132 46 -74.8132 47 -74.8132 48 -74.8132 49 -74.5757 50 -74.5757 51 -74.5757 52 -74.5757 53 -74.5028 54 -74.5028 55 -74.5028 56 -74.5028 57 -74.7029 58 -74.7029 59 -74.7029 60 -74.7029 61 -74.1717 62 -74.1717 63 -74.1717 64 -74.1717 65 -75.2064 66 -75.2064 67 -74.8848 68 -74.8848 69 -75.0900 70 -75.0900 71 -75.0900 72 -75.0900 73 -74.8343 74 -74.8343 75 -74.8343 76 -74.8343 77 -75.3420 78 -75.3420 79 -75.3420 80 -75.3420 81 -75.1130 82 -75.1130 83 -75.1130 84 -75.1130 85 -75.0615 86 -75.0615 87 -38.7316 88 -38.7316 89 -39.1238 90 -39.1238 91 -38.0299 92 -38.0299 93 -38.9657 94 -38.9657 95 -38.2393 96 -38.2393 97 -38.2393 98 -38.2393 99 -38.5636 100 -38.5636 101 -38.5636 102 -38.5636 103 -38.2264 104 -38.2264 105 -38.2264 106 -38.2264 107 -38.4802 108 -38.4802 109 -38.4802 110 -38.4802 111 -39.0997 112 -39.0997 113 -39.0997 114 -39.0997 115 -38.8117 116 -38.8116 117 -38.8117 118 -38.8116 119 -38.6135 120 -38.6135 121 -38.6135 122 -38.6135 123 -38.4528 124 -38.4528 125 -38.4528 126 -38.4528 127 -38.5730 128 -38.5730 129 -38.7402 130 -38.7402 E-fermi : -0.2431 XC(G=0): -8.5403 alpha+bet : -7.7230 Fermi energy: -0.2431339917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2090 2.00000 2 -28.2090 2.00000 3 -27.8526 2.00000 4 -27.8525 2.00000 5 -27.7727 2.00000 6 -27.7727 2.00000 7 -27.7665 2.00000 8 -27.7665 2.00000 9 -23.5552 2.00000 10 -23.5464 2.00000 11 -23.4897 2.00000 12 -23.4868 2.00000 13 -23.2462 2.00000 14 -23.2405 2.00000 15 -23.1863 2.00000 16 -23.1819 2.00000 17 -20.1136 2.00000 18 -20.0850 2.00000 19 -20.0575 2.00000 20 -20.0288 2.00000 21 -19.9324 2.00000 22 -19.9111 2.00000 23 -19.8936 2.00000 24 -19.8906 2.00000 25 -19.8614 2.00000 26 -19.8402 2.00000 27 -19.7967 2.00000 28 -19.7951 2.00000 29 -19.7110 2.00000 30 -19.7075 2.00000 31 -19.6812 2.00000 32 -19.6705 2.00000 33 -19.6676 2.00000 34 -19.6545 2.00000 35 -19.6438 2.00000 36 -19.6338 2.00000 37 -19.4169 2.00000 38 -19.3810 2.00000 39 -19.3737 2.00000 40 -19.3647 2.00000 41 -19.3232 2.00000 42 -19.3223 2.00000 43 -19.2997 2.00000 44 -19.2954 2.00000 45 -19.2811 2.00000 46 -19.2766 2.00000 47 -19.2280 2.00000 48 -19.2178 2.00000 49 -19.1949 2.00000 50 -19.1547 2.00000 51 -19.0950 2.00000 52 -19.0710 2.00000 53 -19.0657 2.00000 54 -19.0573 2.00000 55 -19.0112 2.00000 56 -19.0093 2.00000 57 -19.0064 2.00000 58 -18.9946 2.00000 59 -18.9604 2.00000 60 -18.9389 2.00000 61 -18.9033 2.00000 62 -18.8782 2.00000 63 -13.5251 2.00000 64 -13.5238 2.00000 65 -12.9872 2.00000 66 -12.9822 2.00000 67 -12.9063 2.00000 68 -12.9042 2.00000 69 -12.8527 2.00000 70 -12.8499 2.00000 71 -11.7109 2.00000 72 -11.7095 2.00000 73 -11.7094 2.00000 74 -11.7090 2.00000 75 -11.6832 2.00000 76 -11.6831 2.00000 77 -11.3881 2.00000 78 -11.3825 2.00000 79 -11.3604 2.00000 80 -11.3593 2.00000 81 -11.3537 2.00000 82 -11.3526 2.00000 83 -11.3396 2.00000 84 -11.3388 2.00000 85 -11.3147 2.00000 86 -11.3128 2.00000 87 -11.2872 2.00000 88 -11.2831 2.00000 89 -11.2612 2.00000 90 -11.2582 2.00000 91 -11.2576 2.00000 92 -11.2558 2.00000 93 -11.2465 2.00000 94 -11.2442 2.00000 95 -9.6043 2.00000 96 -9.4358 2.00000 97 -9.4003 2.00000 98 -9.2363 2.00000 99 -9.2339 2.00000 100 -9.0008 2.00000 101 -8.9929 2.00000 102 -8.8429 2.00000 103 -8.1628 2.00000 104 -8.0264 2.00000 105 -7.9620 2.00000 106 -7.8767 2.00000 107 -7.8678 2.00000 108 -7.8352 2.00000 109 -7.7765 2.00000 110 -7.7504 2.00000 111 -7.7466 2.00000 112 -7.6638 2.00000 113 -7.6401 2.00000 114 -7.6134 2.00000 115 -7.6020 2.00000 116 -7.5850 2.00000 117 -7.5379 2.00000 118 -7.5030 2.00000 119 -7.4663 2.00000 120 -7.4555 2.00000 121 -7.3931 2.00000 122 -7.3167 2.00000 123 -7.3075 2.00000 124 -7.2032 2.00000 125 -7.1289 2.00000 126 -7.1183 2.00000 127 -7.0944 2.00000 128 -7.0107 2.00000 129 -6.9166 2.00000 130 -6.8738 2.00000 131 -6.7779 2.00000 132 -6.7715 2.00000 133 -6.7454 2.00000 134 -6.7223 2.00000 135 -6.6776 2.00000 136 -6.6398 2.00000 137 -6.5155 2.00000 138 -6.5150 2.00000 139 -6.5133 2.00000 140 -6.3898 2.00000 141 -6.3686 2.00000 142 -6.3647 2.00000 143 -6.2437 2.00000 144 -6.2354 2.00000 145 -6.0837 2.00000 146 -6.0802 2.00000 147 -5.8941 2.00000 148 -5.8543 2.00000 149 -5.4979 2.00000 150 -5.4633 2.00000 151 -5.3221 2.00000 152 -5.3025 2.00000 153 -5.0967 2.00000 154 -5.0433 2.00000 155 -5.0293 2.00000 156 -4.9829 2.00000 157 -4.9700 2.00000 158 -4.8141 2.00000 159 -4.7250 2.00000 160 -4.7080 2.00000 161 -4.7050 2.00000 162 -4.6030 2.00000 163 -4.5839 2.00000 164 -4.5451 2.00000 165 -4.4808 2.00000 166 -4.4513 2.00000 167 -4.2954 2.00000 168 -4.2817 2.00000 169 -3.9464 2.00000 170 -3.8590 2.00000 171 -3.8321 2.00000 172 -3.7969 2.00000 173 -3.7581 2.00000 174 -3.7296 2.00000 175 -3.6563 2.00000 176 -3.6244 2.00000 177 -3.6134 2.00000 178 -3.5773 2.00000 179 -3.5405 2.00000 180 -3.4906 2.00000 181 -3.4033 2.00000 182 -3.3896 2.00000 183 -3.3842 2.00000 184 -3.3762 2.00000 185 -3.3371 2.00000 186 -3.3185 2.00000 187 -3.2952 2.00000 188 -3.2630 2.00000 189 -3.2600 2.00000 190 -3.2355 2.00000 191 -3.1815 2.00000 192 -3.1317 2.00000 193 -3.1140 2.00000 194 -3.0953 2.00000 195 -3.0525 2.00000 196 -2.9847 2.00000 197 -2.9710 2.00000 198 -2.9610 2.00000 199 -2.9437 2.00000 200 -2.8880 2.00000 201 -2.8725 2.00000 202 -2.8048 2.00000 203 -2.7325 2.00000 204 -2.7289 2.00000 205 -2.7162 2.00000 206 -2.6836 2.00000 207 -2.6704 2.00000 208 -2.6540 2.00000 209 -2.5429 2.00000 210 -2.5248 2.00000 211 -2.4444 2.00000 212 -2.4068 2.00000 213 -2.4060 2.00000 214 -2.3973 2.00000 215 -2.3470 2.00000 216 -2.3312 2.00000 217 -2.3194 2.00000 218 -2.2500 2.00000 219 -2.2339 2.00000 220 -2.1574 2.00000 221 -2.0845 2.00000 222 -2.0764 2.00000 223 -2.0661 2.00000 224 -1.9339 2.00000 225 -1.9332 2.00000 226 -1.9175 2.00000 227 -1.9007 2.00000 228 -1.8835 2.00000 229 -1.6897 2.00000 230 -1.6890 2.00000 231 -1.6853 2.00000 232 -1.6655 2.00000 233 -1.6302 2.00000 234 -1.6252 2.00000 235 -1.5717 2.00000 236 -1.5332 2.00000 237 -1.4340 2.00000 238 -1.4302 2.00000 239 -1.4248 2.00000 240 -1.3585 2.00000 241 -1.3253 2.00000 242 -1.3149 2.00000 243 -1.3134 2.00000 244 -1.3074 2.00000 245 -1.2701 2.00000 246 -1.2255 2.00000 247 -1.2215 2.00000 248 -1.2010 2.00000 249 -1.1951 2.00000 250 -1.1803 2.00000 251 -1.1459 2.00000 252 -1.1107 2.00000 253 -1.1030 2.00000 254 -1.0865 2.00000 255 -1.0787 2.00000 256 -1.0632 2.00000 257 -1.0459 2.00000 258 -1.0342 2.00000 259 -1.0133 2.00000 260 -1.0070 2.00000 261 -0.9933 2.00000 262 -0.9861 2.00000 263 -0.9844 2.00000 264 -0.9837 2.00000 265 -0.9671 2.00000 266 -0.9530 2.00000 267 -0.9008 2.00000 268 -0.8972 2.00000 269 -0.8709 2.00000 270 -0.8491 2.00000 271 -0.8097 2.00000 272 -0.8087 2.00000 273 -0.8053 2.00000 274 -0.7736 2.00000 275 -0.7029 2.00000 276 -0.6977 2.00000 277 -0.6973 2.00000 278 -0.6970 2.00000 279 -0.5036 2.00000 280 -0.4928 2.00000 281 4.4547 0.00000 282 5.5881 0.00000 283 5.7771 0.00000 284 6.0705 0.00000 285 6.1905 0.00000 286 6.3580 0.00000 287 6.4178 0.00000 288 6.4833 0.00000 289 6.6267 0.00000 290 6.7122 0.00000 291 6.8317 0.00000 292 6.9125 0.00000 293 6.9812 0.00000 294 7.0067 0.00000 295 7.1473 0.00000 296 7.1718 0.00000 297 7.1878 0.00000 298 7.2505 0.00000 299 7.3931 0.00000 300 7.4783 0.00000 301 7.4821 0.00000 302 7.4941 0.00000 303 7.5716 0.00000 304 7.5721 0.00000 305 7.5893 0.00000 306 7.6157 0.00000 307 7.6203 0.00000 308 7.7145 0.00000 309 7.7639 0.00000 310 7.7839 0.00000 311 7.8117 0.00000 312 7.8238 0.00000 313 7.8410 0.00000 314 7.9249 0.00000 315 7.9344 0.00000 316 7.9372 0.00000 317 7.9874 0.00000 318 7.9957 0.00000 319 8.0185 0.00000 320 8.0607 0.00000 321 8.0681 0.00000 322 8.1060 0.00000 323 8.1397 0.00000 324 8.2098 0.00000 325 8.2530 0.00000 326 8.2548 0.00000 327 8.2595 0.00000 328 8.2817 0.00000 329 8.3559 0.00000 330 8.4030 0.00000 331 8.4452 0.00000 332 8.4799 0.00000 333 8.4885 0.00000 334 8.5113 0.00000 335 8.5117 0.00000 336 8.5664 0.00000 337 8.5903 0.00000 338 8.5968 0.00000 339 8.7039 0.00000 340 8.7232 0.00000 341 8.7240 0.00000 342 8.7409 0.00000 343 8.7700 0.00000 344 8.7870 0.00000 345 8.8036 0.00000 346 8.8538 0.00000 347 8.8945 0.00000 348 8.9385 0.00000 349 8.9468 0.00000 350 9.0222 0.00000 351 9.0360 0.00000 352 9.0406 0.00000 k-point 2 : 0.5000 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0.000000 0.014836 12.27208 -0.00000 8.88947 -0.011658 0.000000 0.013980 6.69976 -0.00000 0.46159 0.011658 0.000000 -0.013980 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2047986190 eV energy without entropy= -689.2047986190 energy(sigma->0) = -689.20479862 d Force = 0.4275052E-05[-0.277E-05, 0.113E-04] d Energy = 0.4524799E-05-0.250E-06 d Force = 0.2975388E+00[ 0.298E+00, 0.298E+00] d Ewald = 0.3315607E+00-0.340E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3743490E-03 (-0.6611871E-02) number of electron 559.9999966 magnetization augmentation part 35.1139034 magnetization free energy = -0.676841184922E+03 energy without entropy= -0.676841184922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1062924E-03 (-0.1420455E-03) number of electron 559.9999966 magnetization augmentation part 35.1151259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 1.0064 free energy = -0.676841291215E+03 energy without entropy= -0.676841291215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1127579E-04 (-0.4306358E-05) number of electron 559.9999966 magnetization augmentation part 35.1155595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 1.0868 1.9410 free energy = -0.676841279939E+03 energy without entropy= -0.676841279939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.8127026E-06 (-0.2200657E-05) number of electron 559.9999966 magnetization augmentation part 35.1155595 magnetization free energy = -0.676841279126E+03 energy without entropy= -0.676841279126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4916 2 -35.4916 3 -35.1165 4 -35.1165 5 -35.0418 6 -35.0418 7 -35.0418 8 -35.0418 9 -39.1386 10 -39.1741 11 -39.0552 12 -39.0552 13 -39.0464 14 -39.0464 15 -39.0464 16 -39.0464 17 -95.1399 18 -95.1399 19 -95.1399 20 -95.1399 21 -94.8505 22 -94.8505 23 -94.8505 24 -94.8505 25 -93.8694 26 -93.8694 27 -93.3227 28 -93.3227 29 -93.2340 30 -93.2340 31 -93.2340 32 -93.2340 33 -74.4042 34 -74.4042 35 -74.4042 36 -74.4042 37 -74.6300 38 -74.6300 39 -74.6300 40 -74.6300 41 -74.6156 42 -74.6156 43 -74.6156 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0.004038 -0.003754 6.25925 4.82733 6.73984 -0.005893 -0.004038 -0.003754 12.71331 4.82733 2.61154 0.005893 -0.004038 0.003754 13.23919 -0.00000 7.60803 -0.000085 -0.000000 -0.013537 5.73338 -0.00000 1.74335 0.000085 -0.000000 0.013537 12.27329 -0.00000 8.88927 -0.013397 -0.000000 0.004756 6.69927 -0.00000 0.46211 0.013397 -0.000000 -0.004756 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2051993572 eV energy without entropy= -689.2051993572 energy(sigma->0) = -689.20519936 d Force = 0.3850436E-03[ 0.295E-03, 0.475E-03] d Energy = 0.4007382E-03-0.157E-04 d Force = 0.8381509E+00[ 0.838E+00, 0.838E+00] d Ewald = 0.1254688E+01-0.417E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000401 1 .order -0.000395 -0.000488 -0.000303 (g-gl).g = 0.179E-02 g.g = 0.164E-02 gl.gl = 0.342E-02 g(Force) = 0.161E-02 g(Stress)= 0.317E-04 ortho =-0.353E-04 gamma = 0.52374 trial = 0.30138 opt step = 0.79278 (harmonic = 0.79278) maximal distance =0.00415798 next E = -689.205441 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1080976E-02 (-0.1764847E-01) number of electron 559.9999965 magnetization augmentation part 35.1112409 magnetization free energy = -0.676840198963E+03 energy without entropy= -0.676840198963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2887872E-03 (-0.3847349E-03) number of electron 559.9999965 magnetization augmentation part 35.1132483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.676840487750E+03 energy without entropy= -0.676840487750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2816775E-04 (-0.1166166E-04) number of electron 559.9999965 magnetization augmentation part 35.1138779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 1.0875 1.8696 free energy = -0.676840459582E+03 energy without entropy= -0.676840459582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3060741E-05 (-0.5970057E-05) number of electron 559.9999965 magnetization augmentation part 35.1138779 magnetization free energy = -0.676840456521E+03 energy without entropy= -0.676840456521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98434 -14.99906 -13.63359 -0.00000 0.00000 0.44022 ------------------------------------------------------------------------------------- Total -0.45972 -0.25548 -0.16598 0.00000 0.00000 0.00220 in kB -0.48288 -0.26835 -0.17434 0.00000 0.00000 0.00232 external pressure = -0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 1525.31 direct lattice vectors reciprocal lattice vectors 19.893763853 0.000000000 -0.208238703 0.050317696 -0.062280754 0.004842327 9.946881926 8.028162278 -0.104119351 0.000000000 0.124561508 0.000000000 -0.920019869 0.000000000 9.560131248 0.001096020 0.000000000 0.104706550 length of vectors 19.894853696 12.782906182 9.604298311 0.080213534 0.124561508 0.104712286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.46295 0.016380 -0.000000 0.009890 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2054926808 eV energy without entropy= -689.2054926808 energy(sigma->0) = -689.20549268 d Force = 0.2435913E-03[ 0.577E-05, 0.481E-03] d Energy = 0.2933236E-03-0.497E-04 d Force = 0.1366259E+01[ 0.137E+01, 0.137E+01] d Ewald = 0.2045631E+01-0.679E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1548032E-02 (-0.7621107E-02) number of electron 559.9999965 magnetization augmentation part 35.1109416 magnetization free energy = -0.676838911550E+03 energy without entropy= -0.676838911550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9345766E-04 (-0.1769173E-03) number of electron 559.9999965 magnetization augmentation part 35.1148299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 1.0905 free energy = -0.676839005008E+03 energy without entropy= -0.676839005008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1438845E-04 (-0.7343853E-05) number of electron 559.9999965 magnetization augmentation part 35.1160217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 1.0905 1.7420 free energy = -0.676838990620E+03 energy without entropy= -0.676838990620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1053319E-05 (-0.2194166E-05) number of electron 559.9999965 magnetization augmentation part 35.1160217 magnetization free energy = -0.676838989566E+03 energy without entropy= -0.676838989566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4913 2 -35.4913 3 -35.1147 4 -35.1147 5 -35.0404 6 -35.0404 7 -35.0404 8 -35.0404 9 -39.1390 10 -39.1697 11 -39.0506 12 -39.0506 13 -39.0430 14 -39.0430 15 -39.0430 16 -39.0430 17 -95.1380 18 -95.1380 19 -95.1380 20 -95.1380 21 -94.8473 22 -94.8473 23 -94.8473 24 -94.8473 25 -93.8708 26 -93.8708 27 -93.3233 28 -93.3233 29 -93.2341 30 -93.2341 31 -93.2341 32 -93.2341 33 -74.4039 34 -74.4039 35 -74.4039 36 -74.4039 37 -74.6290 38 -74.6290 39 -74.6290 40 -74.6290 41 -74.6110 42 -74.6110 43 -74.6110 44 -74.6110 45 -74.8112 46 -74.8112 47 -74.8112 48 -74.8112 49 -74.5708 50 -74.5708 51 -74.5708 52 -74.5708 53 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----------------------------------------------------------------------------------------------- -.607E-10 -.205E-10 0.293E-09 -.179E-12 0.527E-12 -.426E-13 0.183E-14 0.115E-13 -.355E-14 -.585E-11 -.994E-11 -.595E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43269 -0.00000 3.86915 0.000782 0.000000 -0.006260 5.54091 -0.00000 5.48292 -0.000782 0.000000 0.006260 2.94010 -0.00000 8.87996 0.000005 0.000000 -0.002020 16.03349 -0.00000 0.47210 -0.000005 0.000000 0.002020 23.00410 4.94055 7.79737 -0.000017 0.000258 -0.000112 15.86289 4.94055 1.34688 0.000017 0.000258 0.000112 5.91619 3.08690 1.45078 0.000017 -0.000258 0.000112 13.05740 3.08690 7.90128 -0.000017 -0.000258 -0.000112 9.48680 -0.00000 4.67603 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51345 4.01373 4.72798 -0.000000 0.000000 -0.000000 14.46014 4.01373 4.62408 -0.000000 0.000000 0.000000 19.70086 4.01686 2.14759 0.000719 0.000970 0.002187 19.16612 4.01686 6.99667 -0.000719 0.000970 -0.002187 9.21943 4.01059 7.10057 -0.000719 -0.000970 -0.002187 9.75417 4.01059 2.25149 0.000719 -0.000970 0.002187 21.33055 5.27969 4.72244 -0.007766 -0.000494 0.001378 17.53643 5.27969 4.42181 0.007766 -0.000494 -0.001378 7.58974 2.74777 4.52572 0.007766 0.000494 -0.001378 11.38386 2.74777 4.82635 -0.007766 0.000494 0.001378 17.04226 2.74982 9.25721 0.003279 -0.001150 -0.003785 21.82473 2.74982 -0.11295 -0.003279 -0.001150 0.003785 11.87803 5.27764 -0.00905 -0.003279 0.001150 0.003785 7.09556 5.27764 9.36111 0.003279 0.001150 -0.003785 3.89722 -0.00000 2.56533 -0.008015 0.000000 0.005966 15.07637 -0.00000 6.78674 0.008015 0.000000 -0.005966 2.26706 -0.00000 5.79817 -0.009034 0.000000 0.003146 16.70654 -0.00000 3.55389 0.009034 0.000000 -0.003146 23.41668 6.23727 1.03215 -0.000055 -0.001216 -0.001828 15.45031 6.23727 8.11210 0.000055 -0.001216 0.001828 5.50361 1.79019 8.21600 0.000055 0.001216 0.001828 13.46998 1.79019 1.13606 -0.000055 0.001216 -0.001828 20.43831 3.86417 8.57950 0.010191 -0.011273 0.011064 18.42867 3.86417 0.56475 -0.010191 -0.011273 -0.011064 8.48198 4.16329 0.66866 -0.010191 0.011273 -0.011064 10.49162 4.16329 8.68340 0.010191 0.011273 0.011064 20.92232 4.16730 3.83475 -0.008162 -0.000717 -0.009207 17.94467 4.16730 5.30951 0.008162 -0.000717 0.009207 7.99797 3.86015 5.41341 0.008162 0.000717 0.009207 10.97562 3.86015 3.93865 -0.008162 0.000717 -0.009207 20.75122 5.09731 6.06795 -0.009103 -0.000436 0.013362 18.11576 5.09731 3.07631 0.009103 -0.000436 -0.013362 8.16907 2.93014 3.18021 0.009103 0.000436 -0.013362 10.80453 2.93014 6.17185 -0.009103 0.000436 0.013362 20.88374 6.59107 4.13067 -0.000573 0.014801 -0.009970 17.98325 6.59107 5.01358 0.000573 0.014801 0.009970 8.03655 1.43638 5.11748 0.000573 -0.014801 0.009970 10.93704 1.43638 4.23458 -0.000573 -0.014801 -0.009970 20.38786 1.44942 8.87149 0.008468 0.008604 0.001903 18.47913 1.44942 0.27276 -0.008468 0.008604 -0.001903 8.53243 6.57804 0.37667 -0.008468 -0.008604 -0.001903 10.44116 6.57804 8.97539 0.008468 -0.008604 0.001903 21.28989 2.94872 1.26730 0.002169 0.006305 -0.004334 17.57710 2.94872 7.87696 -0.002169 0.006305 0.004334 7.63040 5.07873 7.98086 -0.002169 -0.006305 0.004334 11.34319 5.07873 1.37120 0.002169 -0.006305 -0.004334 22.81816 5.35330 4.82332 0.001859 -0.005979 -0.005272 16.04883 5.35330 4.32093 -0.001859 -0.005979 0.005272 6.10213 2.67416 4.42484 -0.001859 0.005979 0.005272 12.87146 2.67416 4.92722 0.001859 0.005979 -0.005272 3.40231 2.69588 0.11300 -0.013608 0.003444 -0.003579 15.57128 2.69588 9.23906 0.013608 0.003444 0.003579 25.51798 5.33158 9.13516 0.013608 -0.003444 0.003579 13.34901 5.33158 0.00909 -0.013608 -0.003444 -0.003579 0.72481 -0.00000 1.94649 -0.000463 0.000000 0.006508 18.24879 -0.00000 7.40557 0.000463 0.000000 -0.006508 10.00902 -0.00000 6.64086 0.002849 0.000000 -0.001397 8.96458 -0.00000 2.71120 -0.002849 0.000000 0.001397 3.64780 2.75096 6.12281 0.001098 -0.013810 -0.007280 15.32579 2.75096 3.22925 -0.001098 -0.013810 0.007280 25.27249 5.27649 3.12535 -0.001098 0.013810 0.007280 13.59450 5.27649 6.01891 0.001098 0.013810 -0.007280 20.42592 5.83918 1.49113 0.000077 -0.001000 0.000755 18.44107 5.83918 7.65312 -0.000077 -0.001000 -0.000755 8.49437 2.18828 7.75702 -0.000077 0.001000 -0.000755 10.47922 2.18828 1.59504 0.000077 0.001000 0.000755 19.84455 2.21272 6.20661 0.003227 -0.003954 -0.005923 19.02244 2.21272 2.93764 -0.003227 -0.003954 0.005923 9.07574 5.81474 3.04155 -0.003227 0.003954 0.005923 9.89785 5.81474 6.31051 0.003227 0.003954 -0.005923 3.60720 2.99710 3.19359 0.005523 -0.010652 0.000760 15.36639 2.99710 6.15847 -0.005523 -0.010652 -0.000760 25.31308 5.03035 6.05457 -0.005523 0.010652 -0.000760 13.55390 5.03035 3.08969 0.005523 0.010652 0.000760 12.29492 -0.00000 7.90728 0.014608 0.000000 0.008078 6.67868 -0.00000 1.44478 -0.014608 0.000000 -0.008078 1.68836 -0.00000 2.14347 -0.004271 0.000000 -0.009458 17.28523 -0.00000 7.20860 0.004271 0.000000 0.009458 0.27167 -0.00000 2.80599 0.002719 0.000000 0.004142 18.70192 -0.00000 6.54607 -0.002719 0.000000 -0.004142 10.92803 -0.00000 7.03479 -0.011395 0.000000 0.003546 8.04557 -0.00000 2.31727 0.011395 0.000000 -0.003546 9.41585 -0.00000 7.41080 0.017017 0.000000 -0.004012 9.55775 -0.00000 1.94126 -0.017017 0.000000 0.004012 4.27135 2.45394 6.85469 -0.005493 -0.004660 0.002044 14.70224 2.45394 2.49737 0.005493 -0.004660 -0.002044 24.64894 5.57351 2.39347 0.005493 0.004660 -0.002044 14.21805 5.57351 6.75079 -0.005493 0.004660 0.002044 3.12045 1.94210 5.89286 0.009297 0.003175 0.005292 15.85314 1.94210 3.45920 -0.009297 0.003175 -0.005292 25.79984 6.08536 3.35529 -0.009297 -0.003175 -0.005292 13.06715 6.08536 5.78896 0.009297 -0.003175 0.005292 21.32295 5.80156 1.07460 -0.004490 0.005305 -0.007510 17.54404 5.80156 8.06965 0.004490 0.005305 0.007510 7.59734 2.22589 8.17356 0.004490 -0.005305 0.007510 11.37625 2.22589 1.17851 -0.004490 -0.005305 -0.007510 20.59502 6.28419 2.35761 0.001932 0.000386 -0.000498 18.27196 6.28419 6.78664 -0.001932 0.000386 0.000498 8.32527 1.74327 6.89055 -0.001932 -0.000386 0.000498 10.64833 1.74327 2.46151 0.001932 -0.000386 -0.000498 20.50229 2.18834 5.48731 -0.004694 0.007212 -0.005740 18.36470 2.18834 3.65694 0.004694 0.007212 0.005740 8.41800 5.83912 3.76085 0.004694 -0.007212 0.005740 10.55559 5.83912 5.59121 -0.004694 -0.007212 -0.005740 20.22215 1.70335 6.96197 0.003457 0.007360 -0.011770 18.64483 1.70335 2.18228 -0.003457 0.007360 0.011770 8.69814 6.32411 2.28619 -0.003457 -0.007360 0.011770 10.27546 6.32411 7.06587 0.003457 -0.007360 -0.011770 3.69914 2.01502 3.11027 -0.005970 0.004397 0.005031 15.27445 2.01502 6.24179 0.005970 0.004397 -0.005031 25.22115 6.01244 6.13789 0.005970 -0.004397 -0.005031 13.64584 6.01244 3.00637 -0.005970 -0.004397 0.005031 22.66001 3.20052 2.50898 0.001089 0.006909 0.001153 16.20698 3.20052 6.63527 -0.001089 0.006909 -0.001153 6.26028 4.82694 6.73917 -0.001089 -0.006909 -0.001153 12.71331 4.82694 2.61289 0.001089 -0.006909 0.001153 13.24168 -0.00000 7.60701 -0.011586 0.000000 -0.012049 5.73192 -0.00000 1.74505 0.011586 0.000000 0.012049 12.27573 -0.00000 8.88846 -0.014887 0.000000 -0.010350 6.69787 -0.00000 0.46360 0.014887 0.000000 0.010350 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2059314996 eV energy without entropy= -689.2059314996 energy(sigma->0) = -689.20593150 d Force = 0.4025661E-03[ 0.295E-03, 0.511E-03] d Energy = 0.4388188E-03-0.363E-04 d Force =-0.1484687E+00[-0.148E+00,-0.149E+00] d Ewald = 0.8665740E+00-0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000439 1 .order -0.000428 -0.000546 -0.000310 (g-gl).g = 0.183E-02 g.g = 0.194E-02 gl.gl = 0.164E-02 g(Force) = 0.182E-02 g(Stress)= 0.113E-03 ortho = 0.240E-04 gamma = 1.11748 trial = 0.27793 opt step = 0.64377 (harmonic = 0.64377) maximal distance =0.00412653 next E = -689.206125 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.4 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.014 0.214 8.261 2 2.033 6.014 0.214 8.261 3 2.056 6.059 0.274 8.389 4 2.056 6.059 0.274 8.389 5 2.040 6.038 0.250 8.328 6 2.040 6.038 0.250 8.328 7 2.040 6.038 0.250 8.328 8 2.040 6.038 0.250 8.328 9 0.256 0.397 0.268 0.921 10 0.248 0.381 0.255 0.884 11 0.263 0.405 0.267 0.935 12 0.263 0.405 0.267 0.935 13 0.255 0.385 0.253 0.893 14 0.255 0.385 0.253 0.893 15 0.255 0.385 0.253 0.893 16 0.255 0.385 0.253 0.893 17 1.049 1.903 0.824 3.775 18 1.049 1.903 0.824 3.775 19 1.049 1.903 0.824 3.775 20 1.049 1.903 0.824 3.775 21 1.050 1.900 0.818 3.767 22 1.050 1.900 0.818 3.767 23 1.050 1.900 0.818 3.767 24 1.050 1.900 0.818 3.767 25 1.318 2.856 0.004 4.178 26 1.318 2.856 0.004 4.178 27 1.318 2.847 0.002 4.167 28 1.318 2.847 0.002 4.167 29 1.317 2.859 0.003 4.179 30 1.317 2.859 0.003 4.179 31 1.317 2.859 0.003 4.179 32 1.317 2.859 0.003 4.179 33 1.261 2.927 0.015 4.203 34 1.261 2.927 0.015 4.203 35 1.261 2.927 0.015 4.203 36 1.261 2.927 0.015 4.203 37 1.263 2.922 0.016 4.200 38 1.263 2.922 0.016 4.200 39 1.263 2.922 0.016 4.200 40 1.263 2.922 0.016 4.200 41 1.263 2.922 0.016 4.201 42 1.263 2.922 0.016 4.201 43 1.263 2.922 0.016 4.201 44 1.263 2.922 0.016 4.201 45 1.258 2.923 0.014 4.195 46 1.258 2.923 0.014 4.195 47 1.258 2.923 0.014 4.195 48 1.258 2.923 0.014 4.195 49 1.257 2.920 0.013 4.190 50 1.257 2.920 0.013 4.190 51 1.257 2.920 0.013 4.190 52 1.257 2.920 0.013 4.190 53 1.260 2.919 0.015 4.194 54 1.260 2.919 0.015 4.193 55 1.260 2.919 0.015 4.194 56 1.260 2.919 0.015 4.193 57 1.259 2.923 0.015 4.197 58 1.259 2.923 0.015 4.197 59 1.259 2.923 0.015 4.197 60 1.259 2.923 0.015 4.197 61 1.270 2.898 0.017 4.185 62 1.270 2.898 0.017 4.185 63 1.270 2.898 0.017 4.185 64 1.270 2.898 0.017 4.185 65 1.231 2.990 0.012 4.234 66 1.231 2.990 0.012 4.234 67 1.230 2.998 0.012 4.240 68 1.230 2.998 0.012 4.240 69 1.238 2.973 0.012 4.223 70 1.238 2.974 0.012 4.223 71 1.238 2.973 0.012 4.223 72 1.238 2.974 0.012 4.223 73 1.242 2.968 0.013 4.223 74 1.242 2.968 0.013 4.223 75 1.242 2.968 0.013 4.223 76 1.242 2.968 0.013 4.223 77 1.238 2.974 0.013 4.226 78 1.238 2.974 0.013 4.226 79 1.238 2.974 0.013 4.226 80 1.238 2.974 0.013 4.226 81 1.232 2.990 0.012 4.234 82 1.232 2.990 0.012 4.234 83 1.232 2.990 0.012 4.234 84 1.232 2.990 0.012 4.234 85 1.239 2.963 0.012 4.214 86 1.239 2.963 0.012 4.214 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.141 0.006 0.000 0.148 92 0.141 0.006 0.000 0.148 93 0.155 0.006 0.000 0.162 94 0.155 0.006 0.000 0.162 95 0.143 0.006 0.000 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.148 0.006 0.000 0.154 104 0.148 0.006 0.000 0.154 105 0.148 0.006 0.000 0.154 106 0.148 0.006 0.000 0.154 107 0.150 0.006 0.000 0.156 108 0.150 0.006 0.000 0.156 109 0.150 0.006 0.000 0.156 110 0.150 0.006 0.000 0.156 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.149 0.006 0.000 0.155 116 0.149 0.006 0.000 0.155 117 0.149 0.006 0.000 0.155 118 0.149 0.006 0.000 0.155 119 0.148 0.006 0.000 0.154 120 0.148 0.006 0.000 0.154 121 0.148 0.006 0.000 0.154 122 0.148 0.006 0.000 0.154 123 0.146 0.006 0.000 0.153 124 0.146 0.006 0.000 0.153 125 0.146 0.006 0.000 0.153 126 0.146 0.006 0.000 0.153 127 0.147 0.006 0.000 0.154 128 0.147 0.006 0.000 0.154 129 0.150 0.006 0.000 0.157 130 0.150 0.006 0.000 0.157 -------------------------------------------------- tot 111.41 248.68 11.40 371.50 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 257001. kBytes fftplans : 15305. kBytes grid : 75154. kBytes one-center: 1054. kBytes wavefun : 47646. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 283210.375 User time (sec): 283026.551 System time (sec): 183.834 Elapsed time (sec): 283899.661 Maximum memory used (kb): 540264. Average memory used (kb): N/A Minor page faults: 3360891 Major page faults: 0 Voluntary context switches: 7221