vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.01.11 16:50:54 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 = (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_D2 PREC = Accurate ENCUT = 500 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= 0.0017 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0224 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) POSCAR: (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_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 = 967680 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30115 dimension x,y,z NGX = 144 NGY = 96 NGZ = 70 dimension x,y,z NGXF= 288 NGYF= 192 NGZF= 140 support grid NGXF= 288 NGYF= 192 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 12.17, 12.53, 12.26 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.34, 25.06, 24.52 a.u. SYSTEM = (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_D2 POSCAR = (K4Mg4S4Cl4O27H22)2 ~ Kainite_222_500_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 = 500.0 eV 36.75 Ry 6.06 a.u. 35.87 23.22 17.31*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 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 : 500.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02541399 -0.03089777 0.00216981 0.250 0.00000000 0.06179553 0.00000000 0.125 0.00000000 0.00000000 0.05287092 0.125 0.02541399 -0.03089777 0.05504073 0.250 0.00000000 0.06179553 0.05287092 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69146000 0.00000000 0.41940000 0.30854000 0.00000000 0.58060000 0.19274000 0.00000000 0.93944000 0.80726000 0.00000000 0.06056000 0.88826000 0.61266000 0.84773000 0.49908000 0.61266000 0.15227000 0.11174000 0.38734000 0.15227000 0.50092000 0.38734000 0.84773000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75164000 0.49700000 0.24822000 0.75136000 0.49700000 0.75178000 0.24836000 0.50300000 0.75178000 0.24864000 0.50300000 0.24822000 0.76590000 0.66246000 0.51696000 0.57164000 0.66246000 0.48304000 0.23410000 0.33754000 0.48304000 0.42836000 0.33754000 0.51696000 0.73399000 0.33500000 0.98647000 0.93101000 0.33500000 0.01353000 0.26601000 0.66500000 0.01353000 0.06899000 0.66500000 0.98647000 0.21237000 0.00000000 0.27354000 0.78763000 0.00000000 0.72646000 0.13966000 0.00000000 0.62304000 0.86034000 0.00000000 0.37696000 0.78924000 0.77956000 0.13560000 0.43120000 0.77956000 0.86440000 0.21076000 0.22044000 0.86440000 0.56880000 0.22044000 0.13560000 0.83875000 0.46534000 0.91539000 0.69591000 0.46534000 0.08461000 0.16125000 0.53466000 0.08461000 0.30409000 0.53466000 0.91539000 0.80280000 0.53694000 0.41419000 0.66026000 0.53694000 0.58581000 0.19720000 0.46306000 0.58581000 0.33974000 0.46306000 0.41419000 0.76303000 0.62426000 0.65747000 0.61271000 0.62426000 0.34253000 0.23697000 0.37574000 0.34253000 0.38729000 0.37574000 0.65747000 0.65941000 0.82820000 0.47141000 0.51239000 0.82820000 0.52859000 0.34059000 0.17180000 0.52859000 0.48761000 0.17180000 0.47141000 0.98527000 0.17272000 0.96308000 0.84201000 0.17272000 0.03692000 0.01473000 0.82728000 0.03692000 0.15799000 0.82728000 0.96308000 0.89223000 0.36858000 0.15636000 0.73919000 0.36858000 0.84364000 0.10777000 0.63142000 0.84364000 0.26081000 0.63142000 0.15636000 0.83997000 0.66522000 0.52621000 0.49481000 0.66522000 0.47379000 0.16003000 0.33478000 0.47379000 0.50519000 0.33478000 0.52621000 0.00641000 0.33320000 0.01779000 0.66039000 0.33320000 0.98221000 0.99359000 0.66680000 0.98221000 0.33961000 0.66680000 0.01779000 0.04007000 0.00000000 0.21913000 0.95993000 0.00000000 0.78087000 0.52095000 0.00000000 0.71999000 0.47905000 0.00000000 0.28001000 0.03865000 0.34782000 0.65194000 0.61353000 0.34782000 0.34806000 0.96135000 0.65218000 0.34806000 0.38647000 0.65218000 0.65194000 0.66732000 0.71694000 0.14657000 0.61574000 0.71694000 0.85343000 0.33268000 0.28306000 0.85343000 0.38426000 0.28306000 0.14657000 0.88429000 0.27098000 0.64843000 0.84473000 0.27098000 0.35157000 0.11571000 0.72902000 0.35157000 0.15527000 0.72902000 0.64843000 0.01066000 0.37198000 0.34253000 0.61736000 0.37198000 0.65747000 0.98934000 0.62802000 0.65747000 0.38264000 0.62802000 0.34253000 0.64690000 0.00000000 0.84200000 0.35310000 0.00000000 0.15800000 0.09100000 0.00000000 0.23100000 0.90900000 0.00000000 0.76900000 0.01400000 0.00000000 0.30500000 0.98600000 0.00000000 0.69500000 0.57060000 0.00000000 0.75300000 0.42940000 0.00000000 0.24700000 0.50000000 0.00000000 0.81200000 0.50000000 0.00000000 0.18800000 0.09690000 0.30000000 0.72400000 0.60310000 0.30000000 0.27600000 0.90310000 0.70000000 0.27600000 0.39690000 0.70000000 0.72400000 0.05740000 0.24980000 0.63400000 0.69280000 0.24980000 0.36600000 0.94260000 0.75020000 0.36600000 0.30720000 0.75020000 0.63400000 0.71080000 0.73000000 0.14000000 0.55920000 0.73000000 0.86000000 0.28920000 0.27000000 0.86000000 0.44080000 0.27000000 0.14000000 0.60010000 0.80780000 0.19800000 0.59210000 0.80780000 0.80200000 0.39990000 0.19220000 0.80200000 0.40790000 0.19220000 0.19800000 0.95780000 0.21360000 0.65100000 0.82860000 0.21360000 0.34900000 0.04220000 0.78640000 0.34900000 0.17140000 0.78640000 0.65100000 0.89770000 0.18780000 0.69500000 0.91450000 0.18780000 0.30500000 0.10230000 0.81220000 0.30500000 0.08550000 0.81220000 0.69500000 0.07520000 0.25080000 0.32700000 0.67400000 0.25080000 0.67300000 0.92480000 0.74920000 0.67300000 0.32600000 0.74920000 0.32700000 0.94780000 0.41000000 0.29300000 0.64220000 0.41000000 0.70700000 0.05220000 0.59000000 0.70700000 0.35780000 0.59000000 0.29300000 0.69210000 0.00000000 0.80100000 0.30790000 0.00000000 0.19900000 0.64900000 0.00000000 0.94730000 0.35100000 0.00000000 0.05270000 position of ions in cartesian coordinates (Angst): 13.26528824 0.00000000 3.96626335 5.60148664 0.00000000 5.49073081 3.03347785 0.00000000 8.88427859 15.83329703 0.00000000 0.57271557 22.81812408 4.95715459 8.01697766 15.72285080 4.95715459 1.44001650 5.88575080 3.13404541 1.44001650 12.98102408 3.13404541 8.01697766 9.43338744 0.00000000 4.72849708 0.00000000 0.00000000 0.00000000 4.51483744 4.04560000 4.72849708 14.35193744 4.04560000 4.72849708 19.47653532 4.02132640 2.34741509 19.06443956 4.02132640 7.10957907 9.22733956 4.06987360 7.10957907 9.63943532 4.06987360 2.34741509 21.16774856 5.36009635 4.88888770 17.37322632 5.36009635 4.56810646 7.53612632 2.73110365 4.56810646 11.33064856 2.73110365 4.88888770 16.93959390 2.71055200 9.32904103 21.60138098 2.71055200 0.12795313 11.76428098 5.38064800 0.12795313 7.10249390 5.38064800 9.32904103 3.95734679 0.00000000 2.58686618 14.90942809 0.00000000 6.87012798 2.24464063 0.00000000 5.89208564 16.62213425 0.00000000 3.56490852 23.08678844 6.30757587 1.28236841 15.45418644 6.30757587 8.17462575 5.61708644 1.78362413 8.17462575 13.24968844 1.78362413 1.28236841 20.34022248 3.76515901 8.65683788 18.20075240 3.76515901 0.80015628 8.36365240 4.32604099 0.80015628 10.50312248 4.32604099 8.65683788 20.74195282 4.34448893 3.91699241 17.79902206 4.34448893 5.54000175 7.96192206 3.74671107 5.54000175 10.90485282 3.74671107 3.91699241 20.62205508 5.05101251 6.21768995 17.91891980 5.05101251 3.23930421 8.08181980 3.04018749 3.23930421 10.78495508 3.04018749 6.21768995 20.73982217 6.70113184 4.45812162 17.80115271 6.70113184 4.99887254 7.96405271 1.39006816 4.99887254 10.90272217 1.39006816 4.45812162 20.30584796 1.39751206 9.10784194 18.23512692 1.39751206 0.34915222 8.39802692 6.69368794 0.34915222 10.46874796 6.69368794 9.10784194 21.05342079 2.98225450 1.47869561 17.48755409 2.98225450 7.97829855 7.65045409 5.10894550 7.97829855 11.21632079 5.10894550 1.47869561 22.64469826 5.38242806 4.97636490 15.89627662 5.38242806 4.48062926 6.05917662 2.70877194 4.48062926 12.80759826 2.70877194 4.97636490 3.38946925 2.69598784 0.16823993 15.47730563 2.69598784 9.28875423 25.31440563 5.39521216 9.28875423 13.22656925 5.39521216 0.16823993 0.61141413 0.00000000 2.07231113 18.25536075 0.00000000 7.38468303 9.66793648 0.00000000 6.80894123 9.19883840 0.00000000 2.64805293 3.65555522 2.81428118 6.16539277 15.21121966 2.81428118 3.29160139 25.04831966 5.27691882 3.29160139 13.49265522 5.27691882 6.16539277 20.06325332 5.80090493 1.38611163 18.47772156 5.80090493 8.07088253 8.64062156 2.29029507 8.07088253 10.22615332 2.29029507 1.38611163 19.53979701 2.19255338 6.13219872 19.00117787 2.19255338 3.32479544 9.16407787 5.89864662 3.32479544 9.70269701 5.89864662 6.13219872 3.59236410 3.00976458 3.23930421 15.27441078 3.00976458 6.21768995 25.11151078 5.08143542 6.21768995 13.42946410 5.08143542 3.23930421 12.04738803 0.00000000 7.96278908 6.81938685 0.00000000 1.49420508 1.60383700 0.00000000 2.18456565 17.26293788 0.00000000 7.27242851 0.02917414 0.00000000 2.88438322 18.83760074 0.00000000 6.57261094 10.61810740 0.00000000 7.12111660 8.24866748 0.00000000 2.33587756 9.18147080 0.00000000 7.67907926 9.68530408 0.00000000 1.77791490 4.27298419 2.42736000 6.84686377 14.59379069 2.42736000 2.61013039 24.43089069 5.66384000 2.61013039 14.11008419 5.66384000 6.84686377 3.07469913 2.02118176 5.99573430 15.79207575 2.02118176 3.46125986 25.62917575 6.07001824 3.46125986 12.91179913 6.07001824 5.99573430 21.05246484 5.90657600 1.32397918 17.48851004 5.90657600 8.13301498 7.65141004 2.18462400 8.13301498 11.21536484 2.18462400 1.32397918 19.59302663 6.53607136 1.87248484 18.94794825 6.53607136 7.58450932 9.11084825 1.55512864 7.58450932 9.75592663 1.55512864 1.87248484 20.41951957 1.72828032 6.15650320 18.12145531 1.72828032 3.30049096 8.28435531 6.36291968 3.30049096 10.58241957 6.36291968 6.15650320 18.94777626 1.51952736 6.57261094 19.59319862 1.51952736 2.88438322 9.75609862 6.57167264 2.88438322 9.11067626 6.57167264 6.57261094 3.68261651 2.02927296 3.09243709 15.18415837 2.02927296 6.36455707 25.02125837 6.06192704 6.36455707 13.51971651 6.06192704 3.09243709 22.44384220 3.31739200 2.77089929 16.09713268 3.31739200 6.68609487 6.26003268 4.77380800 6.68609487 12.60674220 4.77380800 2.77089929 12.96976630 0.00000000 7.57505232 5.89700858 0.00000000 1.88194184 12.00368198 0.00000000 8.95861057 6.86309290 0.00000000 0.49838359 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38215 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38226 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 38308 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 38214 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 38178 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 38192 maximum and minimum number of plane-waves per node : 38308 38178 maximum number of plane-waves: 38308 maximum index in each direction: IXMAX= 35 IYMAX= 23 IZMAX= 17 IXMIN= -36 IYMIN= -23 IZMIN= -17 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 144 NGY is ok and might be reduce to 96 NGZ is ok and might be reduce to 70 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 368559. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 223268. kBytes fftplans : 12241. kBytes grid : 60466. kBytes one-center: 1054. kBytes wavefun : 41530. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 71 NGY = 47 NGZ = 35 (NGX =288 NGY =192 NGZ =140) gives a total of 116795 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1035 (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 : 4256 total energy-change (2. order) : 0.4073734E+04 (-0.2799849E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02333455 eigenvalues EBANDS = -1064.76970860 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4073.73435323 eV energy without entropy = 4073.75768778 energy(sigma->0) = 4073.74602051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4472751E+04 (-0.4376343E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5537.54368676 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.01629038 eV energy without entropy = -399.01629038 energy(sigma->0) = -399.01629038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3448882E+03 (-0.3435005E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5882.43190957 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.90451318 eV energy without entropy = -743.90451318 energy(sigma->0) = -743.90451318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.7089985E+01 (-0.7071642E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.52189457 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.99449818 eV energy without entropy = -750.99449818 energy(sigma->0) = -750.99449818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.4300263E+00 (-0.4299000E+00) number of electron 559.9999957 magnetization augmentation part 42.7173511 magnetization Broyden mixing: rms(total) = 0.13270E+02 rms(broyden)= 0.13269E+02 rms(prec ) = 0.13773E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90888612 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5889.95192090 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.42452451 eV energy without entropy = -751.42452451 energy(sigma->0) = -751.42452451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7803013E+02 (-0.3256828E+02) number of electron 559.9999966 magnetization augmentation part 35.4343899 magnetization Broyden mixing: rms(total) = 0.76623E+01 rms(broyden)= 0.76618E+01 rms(prec ) = 0.77069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7223 1.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13882.92808290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.15761483 PAW double counting = 41980.73897518 -41621.36639447 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4999.20727370 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.39439034 eV energy without entropy = -673.39439034 energy(sigma->0) = -673.39439034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1651906E+00 (-0.2156960E+01) number of electron 559.9999966 magnetization augmentation part 35.0472134 magnetization Broyden mixing: rms(total) = 0.12571E+01 rms(broyden)= 0.12570E+01 rms(prec ) = 0.13106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 1.1395 1.6766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14054.85202702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.56322679 PAW double counting = 61868.22180151 -61511.45756518 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4837.24578775 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.55958093 eV energy without entropy = -673.55958093 energy(sigma->0) = -673.55958093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1561402E+00 (-0.1268140E+00) number of electron 559.9999965 magnetization augmentation part 35.3043206 magnetization Broyden mixing: rms(total) = 0.40098E+00 rms(broyden)= 0.40097E+00 rms(prec ) = 0.44601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 1.0723 2.0593 1.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.53575944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.42765934 PAW double counting = 64978.98819961 -64623.08489819 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4825.40941280 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.40344075 eV energy without entropy = -673.40344075 energy(sigma->0) = -673.40344075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3977896E-03 (-0.2397087E-01) number of electron 559.9999965 magnetization augmentation part 35.2522029 magnetization Broyden mixing: rms(total) = 0.10624E+00 rms(broyden)= 0.10624E+00 rms(prec ) = 0.12955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 2.3855 1.6481 1.0969 1.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.00291423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.38849567 PAW double counting = 66536.53627850 -66181.75728800 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4784.77918121 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.40383854 eV energy without entropy = -673.40383854 energy(sigma->0) = -673.40383854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7729598E-02 (-0.5823804E-02) number of electron 559.9999965 magnetization augmentation part 35.2257470 magnetization Broyden mixing: rms(total) = 0.53719E-01 rms(broyden)= 0.53716E-01 rms(prec ) = 0.64412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5216 2.3165 2.0099 1.1956 1.1956 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.50779160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.12883440 PAW double counting = 66852.01906863 -66497.33509225 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.92735803 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41156814 eV energy without entropy = -673.41156814 energy(sigma->0) = -673.41156814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2590121E-02 (-0.1192397E-02) number of electron 559.9999965 magnetization augmentation part 35.2352404 magnetization Broyden mixing: rms(total) = 0.25766E-01 rms(broyden)= 0.25764E-01 rms(prec ) = 0.33897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5666 2.5679 2.2195 1.4248 1.0470 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14122.67109262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.19766495 PAW double counting = 66790.52981534 -66435.71931466 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4771.96200200 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41415826 eV energy without entropy = -673.41415826 energy(sigma->0) = -673.41415826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2659313E-03 (-0.4194277E-03) number of electron 559.9999965 magnetization augmentation part 35.2326243 magnetization Broyden mixing: rms(total) = 0.84008E-02 rms(broyden)= 0.83979E-02 rms(prec ) = 0.13499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 2.7680 2.4677 1.5596 1.1333 0.9983 1.0300 1.0300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.00033428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.34961169 PAW double counting = 66776.56025360 -66421.70847751 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.82624843 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41442419 eV energy without entropy = -673.41442419 energy(sigma->0) = -673.41442419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2232152E-04 (-0.1491677E-03) number of electron 559.9999965 magnetization augmentation part 35.2351237 magnetization Broyden mixing: rms(total) = 0.57494E-02 rms(broyden)= 0.57483E-02 rms(prec ) = 0.73959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6195 3.1391 2.3598 1.9086 0.9783 1.2275 1.2275 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.88634050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.35990432 PAW double counting = 66761.14651695 -66406.26097422 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.98432378 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41444651 eV energy without entropy = -673.41444651 energy(sigma->0) = -673.41444651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1559825E-04 (-0.5588345E-04) number of electron 559.9999965 magnetization augmentation part 35.2344491 magnetization Broyden mixing: rms(total) = 0.32737E-02 rms(broyden)= 0.32727E-02 rms(prec ) = 0.38940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 3.4071 2.4205 1.9080 1.4478 0.9443 1.1308 1.1308 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.46974465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37565432 PAW double counting = 66770.08086576 -66415.20697600 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.40503227 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41446211 eV energy without entropy = -673.41446211 energy(sigma->0) = -673.41446211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.5404836E-05 (-0.8627260E-05) number of electron 559.9999965 magnetization augmentation part 35.2344491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.50781465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.37184018 PAW double counting = 66764.57457549 -66409.70491455 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4767.35891390 atomic energy EATOM = 35773.33645695 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.41445670 eV energy without entropy = -673.41445670 energy(sigma->0) = -673.41445670 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2611 2 -35.2611 3 -34.9177 4 -34.9177 5 -34.8517 6 -34.8517 7 -34.8517 8 -34.8517 9 -39.3464 10 -39.2597 11 -38.7627 12 -38.7627 13 -38.6756 14 -38.6756 15 -38.6756 16 -38.6756 17 -94.7956 18 -94.7956 19 -94.7956 20 -94.7956 21 -94.5496 22 -94.5496 23 -94.5496 24 -94.5496 25 -93.8978 26 -93.8978 27 -93.6508 28 -93.6508 29 -93.2038 30 -93.2038 31 -93.2038 32 -93.2038 33 -74.0392 34 -74.0392 35 -74.0392 36 -74.0392 37 -74.1935 38 -74.1935 39 -74.1935 40 -74.1935 41 -74.3487 42 -74.3487 43 -74.3487 44 -74.3487 45 -74.4944 46 -74.4944 47 -74.4944 48 -74.4944 49 -74.3184 50 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3.46126 -0.065585 -0.460716 0.278167 12.91180 6.07002 5.99573 0.065585 -0.460716 -0.278167 21.05246 5.90658 1.32398 -0.286599 0.434416 0.290921 17.48851 5.90658 8.13301 0.286599 0.434416 -0.290921 7.65141 2.18462 8.13301 0.286599 -0.434416 -0.290921 11.21536 2.18462 1.32398 -0.286599 -0.434416 0.290921 19.59303 6.53607 1.87248 1.018523 -1.071486 -0.091205 18.94795 6.53607 7.58451 -1.018523 -1.071486 0.091205 9.11085 1.55513 7.58451 -1.018523 1.071486 0.091205 9.75593 1.55513 1.87248 1.018523 1.071486 -0.091205 20.41952 1.72828 6.15650 -0.333676 0.401569 -0.109076 18.12146 1.72828 3.30049 0.333676 0.401569 0.109076 8.28436 6.36292 3.30049 0.333676 -0.401569 0.109076 10.58242 6.36292 6.15650 -0.333676 -0.401569 -0.109076 18.94778 1.51953 6.57261 0.291151 1.274555 -0.110470 19.59320 1.51953 2.88438 -0.291151 1.274555 0.110470 9.75610 6.57167 2.88438 -0.291151 -1.274555 0.110470 9.11068 6.57167 6.57261 0.291151 -1.274555 -0.110470 3.68262 2.02927 3.09244 -0.192375 0.368919 -0.005855 15.18416 2.02927 6.36456 0.192375 0.368919 0.005855 25.02126 6.06193 6.36456 0.192375 -0.368919 0.005855 13.51972 6.06193 3.09244 -0.192375 -0.368919 -0.005855 22.44384 3.31739 2.77090 0.310426 -0.424480 0.161502 16.09713 3.31739 6.68609 -0.310426 -0.424480 -0.161502 6.26003 4.77381 6.68609 -0.310426 0.424480 -0.161502 12.60674 4.77381 2.77090 0.310426 0.424480 0.161502 12.96977 0.00000 7.57505 -0.184651 0.000000 0.635504 5.89701 0.00000 1.88194 0.184651 0.000000 -0.635504 12.00368 0.00000 8.95861 0.616496 0.000000 -0.711029 6.86309 0.00000 0.49838 -0.616496 0.000000 0.711029 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -685.5579731673 eV energy without entropy= -685.5579731673 energy(sigma->0) = -685.55797317 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.1718878E+01 (-0.4808207E+02) number of electron 560.0000005 magnetization augmentation part 35.6177136 magnetization free energy = -0.671695584279E+03 energy without entropy= -0.671695584279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5857455E+00 (-0.1519279E+01) number of electron 560.0000005 magnetization augmentation part 35.4053321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0522 1.0522 free energy = -0.672281329783E+03 energy without entropy= -0.672281329783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2813007E+00 (-0.1277140E+00) number of electron 560.0000005 magnetization augmentation part 35.1354121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 1.1314 1.8507 free energy = -0.672000029120E+03 energy without entropy= -0.672000029120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5770046E-01 (-0.2446097E-01) number of electron 560.0000005 magnetization augmentation part 35.1969126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 2.5089 1.0028 1.0028 free energy = -0.671942328665E+03 energy without entropy= -0.671942328665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3459994E-02 (-0.5176116E-02) number of electron 560.0000005 magnetization augmentation part 35.2135111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.5004 1.1618 1.1618 0.8737 free energy = -0.671938868671E+03 energy without entropy= -0.671938868671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8358488E-03 (-0.1481491E-02) number of electron 560.0000005 magnetization augmentation part 35.2137455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.5341 1.3000 1.3000 0.9186 0.9186 free energy = -0.671938032822E+03 energy without entropy= -0.671938032822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6029911E-03 (-0.2044478E-03) number of electron 560.0000005 magnetization augmentation part 35.2173108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.0933 2.0933 1.1262 0.9853 1.0173 1.0173 free energy = -0.671937429831E+03 energy without entropy= -0.671937429831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1371934E-03 (-0.5330347E-04) number of electron 560.0000005 magnetization augmentation part 35.2186851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 2.5339 1.8304 1.5064 0.9371 0.9371 1.0340 1.0340 free energy = -0.671937292637E+03 energy without entropy= -0.671937292637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4914928E-04 (-0.1470208E-04) number of electron 560.0000005 magnetization augmentation part 35.2188439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 2.2636 2.2636 2.0327 1.0234 1.0234 1.1442 0.9130 0.9130 free energy = -0.671937243488E+03 energy without entropy= -0.671937243488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3196386E-05 (-0.5843694E-05) number of electron 560.0000005 magnetization augmentation part 35.2188439 magnetization free energy = -0.671937240292E+03 energy without entropy= -0.671937240292E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1966 2 -35.1966 3 -34.8563 4 -34.8563 5 -35.0039 6 -35.0039 7 -35.0039 8 -35.0039 9 -38.9905 10 -38.8471 11 -39.0046 12 -39.0046 13 -38.9458 14 -38.9458 15 -38.9458 16 -38.9458 17 -95.0905 18 -95.0905 19 -95.0905 20 -95.0905 21 -94.7769 22 -94.7769 23 -94.7769 24 -94.7769 25 -93.8070 26 -93.8070 27 -93.4013 28 -93.4013 29 -93.3137 30 -93.3137 31 -93.3137 32 -93.3137 33 -74.6096 34 -74.6096 35 -74.6096 36 -74.6096 37 -74.9184 38 -74.9184 39 -74.9184 40 -74.9184 41 -74.5046 42 -74.5046 43 -74.5046 44 -74.5046 45 -74.2663 46 -74.2663 47 -74.2663 48 -74.2663 49 -74.0617 50 -74.0618 51 -74.0617 52 -74.0618 53 -74.3803 54 -74.3803 55 -74.3803 56 -74.3803 57 -74.5676 58 -74.5675 59 -74.5676 60 -74.5675 61 -74.0354 62 -74.0354 63 -74.0354 64 -74.0354 65 -76.1970 66 -76.1970 67 -75.8145 68 -75.8145 69 -75.1782 70 -75.1782 71 -75.1782 72 -75.1782 73 -74.7802 74 -74.7802 75 -74.7802 76 -74.7802 77 -75.1874 78 -75.1874 79 -75.1874 80 -75.1874 81 -75.1722 82 -75.1722 83 -75.1722 84 -75.1722 85 -75.3008 86 -75.3008 87 -39.3104 88 -39.3104 89 -41.0351 90 -41.0351 91 -38.3937 92 -38.3937 93 -41.4990 94 -41.4990 95 -38.2360 96 -38.2360 97 -38.2360 98 -38.2360 99 -39.3338 100 -39.3338 101 -39.3338 102 -39.3338 103 -37.8903 104 -37.8902 105 -37.8903 106 -37.8902 107 -39.7489 108 -39.7488 109 -39.7489 110 -39.7488 111 -39.2018 112 -39.2019 113 -39.2018 114 -39.2019 115 -40.1968 116 -40.1967 117 -40.1968 118 -40.1967 119 -38.7053 120 -38.7053 121 -38.7053 122 -38.7053 123 -38.8010 124 -38.8010 125 -38.8010 126 -38.8010 127 -38.6397 128 -38.6397 129 -39.1018 130 -39.1018 E-fermi : -0.1390 XC(G=0): -8.5594 alpha+bet : -7.7457 Fermi energy: -0.1389661962 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9207 2.00000 2 -27.9207 2.00000 3 -27.7387 2.00000 4 -27.7386 2.00000 5 -27.7313 2.00000 6 -27.7312 2.00000 7 -27.5978 2.00000 8 -27.5978 2.00000 9 -23.1976 2.00000 10 -23.1889 2.00000 11 -23.1296 2.00000 12 -23.1279 2.00000 13 -22.8578 2.00000 14 -22.8517 2.00000 15 -22.7951 2.00000 16 -22.7898 2.00000 17 -21.1966 2.00000 18 -21.1802 2.00000 19 -21.0678 2.00000 20 -21.0548 2.00000 21 -20.4334 2.00000 22 -20.3726 2.00000 23 -20.2870 2.00000 24 -20.2324 2.00000 25 -20.0577 2.00000 26 -20.0551 2.00000 27 -19.9646 2.00000 28 -19.9622 2.00000 29 -19.9319 2.00000 30 -19.9274 2.00000 31 -19.8830 2.00000 32 -19.8812 2.00000 33 -19.8640 2.00000 34 -19.8634 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-4.228276 9.22716 0.00000 2.62045 -3.694242 0.000000 4.228276 3.65588 2.79015 6.20453 1.616761 1.673454 0.728113 15.26162 2.79015 3.34202 -1.616761 1.673454 -0.728113 25.11137 5.34270 3.36956 -1.616761 -1.673454 -0.728113 13.50563 5.34270 6.23207 1.616761 -1.673454 0.728113 20.06185 5.83086 1.46570 2.396523 -3.027860 -1.813157 18.55515 5.83086 8.13592 -2.396523 -3.027860 1.813157 8.70540 2.30199 8.10839 -2.396523 3.027860 1.813157 10.21210 2.30199 1.43817 2.396523 3.027860 -1.813157 19.58678 2.16015 6.24206 1.145608 3.723695 -1.615940 19.03022 2.16015 3.35956 -1.145608 3.723695 1.615940 9.18047 5.97270 3.33203 -1.145608 -3.723695 1.615940 9.73704 5.97270 6.21453 1.145608 -3.723695 -1.615940 3.59586 3.02659 3.25083 0.952888 0.149574 0.619791 15.32165 3.02659 6.29572 -0.952888 0.149574 -0.619791 25.17140 5.10626 6.32325 -0.952888 -0.149574 -0.619791 13.44561 5.10626 3.27837 0.952888 -0.149574 0.619791 12.06106 0.00000 8.02455 0.229225 0.000000 -1.015139 6.85644 0.00000 1.52201 -0.229225 0.000000 1.015139 1.58527 0.00000 2.23474 -0.744956 0.000000 0.254852 17.33223 0.00000 7.31181 0.744956 0.000000 -0.254852 0.10136 0.00000 2.87130 -0.813125 0.000000 2.129273 18.81614 0.00000 6.67526 0.813125 0.000000 -2.129273 10.68662 0.00000 7.18661 -0.631735 0.000000 0.262600 8.23088 0.00000 2.35995 0.631735 0.000000 -0.262600 9.21841 0.00000 7.68725 -2.648349 0.000000 4.152761 9.69909 0.00000 1.85931 2.648349 0.000000 -4.152761 4.31717 2.45492 6.89581 -0.213999 0.153519 -0.227827 14.60034 2.45492 2.65074 0.213999 0.153519 0.227827 24.45009 5.67792 2.67828 0.213999 -0.153519 0.227827 14.16692 5.67792 6.92335 -0.213999 -0.153519 -0.227827 3.09856 2.05393 6.01418 -1.247245 -1.702497 -0.527253 15.81894 2.05393 3.53238 1.247245 -1.702497 0.527253 25.66869 6.07892 3.55991 1.247245 1.702497 0.527253 12.94831 6.07892 6.04171 -1.247245 1.702497 -0.527253 21.06944 5.95804 1.40210 -0.959579 0.096191 0.188102 17.54757 5.95804 8.19952 0.959579 0.096191 -0.188102 7.69782 2.17480 8.17199 0.959579 -0.096191 -0.188102 11.21969 2.17480 1.37457 -0.959579 -0.096191 0.188102 19.67265 6.51776 1.93032 -1.218701 2.375465 2.105510 18.94435 6.51776 7.67130 1.218701 2.375465 -2.105510 9.09460 1.61509 7.64377 1.218701 -2.375465 -2.105510 9.82290 1.61509 1.90279 -1.218701 -2.375465 2.105510 20.44688 1.75665 6.23226 1.297495 -0.762546 0.015832 18.17013 1.75665 3.36937 -1.297495 -0.762546 -0.015832 8.32038 6.37620 3.34183 -1.297495 0.762546 -0.015832 10.59713 6.37620 6.20472 1.297495 0.762546 0.015832 19.00459 1.58915 6.64588 -2.409876 -2.150744 1.997353 19.61242 1.58915 2.95574 2.409876 -2.150744 -1.997353 9.76267 6.54369 2.92821 2.409876 2.150744 -1.997353 9.15484 6.54369 6.61835 -2.409876 2.150744 1.997353 3.68671 2.05761 3.11445 -0.092215 -0.201559 -0.063856 15.23079 2.05761 6.43210 0.092215 -0.201559 0.063856 25.08054 6.07524 6.45963 0.092215 0.201559 0.063856 13.53646 6.07524 3.14199 -0.092215 0.201559 -0.063856 22.49548 3.31388 2.85235 -0.843162 0.056705 -0.551613 16.12153 3.31388 6.74927 0.843162 0.056705 0.551613 6.27178 4.81896 6.72174 0.843162 -0.056705 0.551613 12.64573 4.81896 2.82482 -0.843162 -0.056705 -0.551613 12.99881 0.00000 7.67155 -0.295287 0.000000 0.249671 5.91869 0.00000 1.87501 0.295287 0.000000 -0.249671 12.07387 0.00000 8.99268 0.159137 0.000000 0.587322 6.84363 0.00000 0.55388 -0.159137 0.000000 -0.587322 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -683.9755397000 eV energy without entropy= -683.9755397000 energy(sigma->0) = -683.97553970 d Force =-0.1866741E+01[-0.711E+01, 0.338E+01] d Energy =-0.1582433E+01-0.284E+00 d Force = 0.1558616E+03[ 0.128E+03, 0.183E+03] d Ewald = 0.7906316E+02 0.768E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.582433 1 .order 1.754645 -3.526826 7.036116 (g-gl).g = 0.353E+01 g.g = 0.353E+01 gl.gl = 0.000E+00 g(Force) = 0.337E+01 g(Stress)= 0.159E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35632 (harmonic = 0.33389) maximal distance =0.02282739 next E = -686.194108 (d E = -0.63613) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2138544E+01 (-0.1997635E+02) number of electron 559.9999960 magnetization augmentation part 35.0141496 magnetization free energy = -0.674075787973E+03 energy without entropy= -0.674075787973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1276598E+00 (-0.6394040E+00) number of electron 559.9999960 magnetization augmentation part 35.1923916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 1.3505 free energy = -0.674203447812E+03 energy without entropy= -0.674203447812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1010139E+00 (-0.5480715E-01) number of electron 559.9999960 magnetization augmentation part 35.2997034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 1.0282 1.9553 free energy = -0.674102433944E+03 energy without entropy= -0.674102433944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1417464E-01 (-0.1114167E-01) number of electron 559.9999960 magnetization augmentation part 35.2386911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 2.0688 1.0506 1.0506 free energy = -0.674088259306E+03 energy without entropy= -0.674088259306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7897575E-03 (-0.1030357E-02) number of electron 559.9999960 magnetization augmentation part 35.2333736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.1705 0.8886 1.2770 1.2770 free energy = -0.674087469548E+03 energy without entropy= -0.674087469548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3395356E-03 (-0.2010559E-03) number of electron 559.9999960 magnetization augmentation part 35.2254294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 1.9150 1.9150 0.9727 0.9727 1.1030 free energy = -0.674087130013E+03 energy without entropy= -0.674087130013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1297240E-03 (-0.3958687E-04) number of electron 559.9999960 magnetization augmentation part 35.2233906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 2.2248 2.2248 1.1520 1.1520 0.9385 0.9385 free energy = -0.674087000289E+03 energy without entropy= -0.674087000289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4513368E-04 (-0.1736162E-04) number of electron 559.9999960 magnetization augmentation part 35.2228231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.4505 1.8190 1.8190 1.0373 1.0373 1.1012 0.8997 free energy = -0.674086955155E+03 energy without entropy= -0.674086955155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1002524E-04 (-0.7021226E-05) number of electron 559.9999960 magnetization augmentation part 35.2227144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 2.8850 1.9618 1.7006 1.3033 1.0481 1.0481 0.8601 0.8601 free energy = -0.674086945130E+03 energy without entropy= -0.674086945130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.4139292E-06 (-0.1435222E-05) number of electron 559.9999960 magnetization augmentation part 35.2227144 magnetization free energy = -0.674086945544E+03 energy without entropy= -0.674086945544E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2359 2 -35.2359 3 -34.8917 4 -34.8917 5 -34.9056 6 -34.9056 7 -34.9056 8 -34.9056 9 -39.2183 10 -39.1059 11 -38.8514 12 -38.8514 13 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0.174735 0.078502 0.059734 15.29126 3.01576 6.24552 -0.174735 0.078502 -0.059734 25.13287 5.09028 6.25533 -0.174735 -0.078502 -0.059734 13.43520 5.09028 3.25319 0.174735 -0.078502 0.059734 12.05224 0.00000 7.98476 -0.234801 -0.000000 -0.379929 6.83261 0.00000 1.50414 0.234801 -0.000000 0.379929 1.59725 0.00000 2.20247 -0.633039 -0.000000 0.596359 17.28760 0.00000 7.28643 0.633039 -0.000000 -0.596359 0.05490 0.00000 2.87975 0.650650 -0.000000 0.252410 18.82995 0.00000 6.60915 -0.650650 -0.000000 -0.252410 10.64255 0.00000 7.14451 0.233235 -0.000000 0.183583 8.24230 0.00000 2.34440 -0.233235 -0.000000 -0.183583 9.19458 0.00000 7.68192 -0.595269 -0.000000 0.449247 9.69027 0.00000 1.80699 0.595269 -0.000000 -0.449247 4.28875 2.43721 6.86434 0.189721 0.260165 0.059765 14.59610 2.43721 2.62456 -0.189721 0.260165 -0.059765 24.43771 5.66883 2.63437 -0.189721 -0.260165 -0.059765 14.13036 5.66883 6.87415 0.189721 -0.260165 0.059765 3.08319 2.03290 6.00229 -0.329851 -0.224114 -0.328814 15.80166 2.03290 3.48662 0.329851 -0.224114 0.328814 25.64327 6.07314 3.49643 0.329851 0.224114 0.328814 12.92480 6.07314 6.01210 -0.329851 0.224114 -0.328814 21.05852 5.92496 1.35182 -0.545355 0.318076 0.258417 17.50954 5.92496 8.15671 0.545355 0.318076 -0.258417 7.66794 2.18108 8.14690 0.545355 -0.318076 -0.258417 11.21691 2.18108 1.34201 -0.545355 -0.318076 0.258417 19.62142 6.52944 1.89314 0.317502 -0.073575 0.524228 18.94665 6.52944 7.61539 -0.317502 -0.073575 -0.524228 9.10504 1.57660 7.60557 -0.317502 0.073575 -0.524228 9.77981 1.57660 1.88333 0.317502 0.073575 0.524228 20.42925 1.73843 6.18347 0.192543 -0.001398 -0.053360 18.13881 1.73843 3.32506 -0.192543 -0.001398 0.053360 8.29721 6.36761 3.31525 -0.192543 0.001398 0.053360 10.58765 6.36761 6.17366 0.192543 0.001398 -0.053360 18.96802 1.54447 6.59873 -0.425231 0.227478 0.491963 19.60005 1.54447 2.90980 0.425231 0.227478 -0.491963 9.75844 6.56157 2.89999 0.425231 -0.227478 -0.491963 9.12641 6.56157 6.58891 -0.425231 -0.227478 0.491963 3.68407 2.03941 3.10027 -0.157959 0.168457 -0.027810 15.20078 2.03941 6.38864 0.157959 0.168457 0.027810 25.04239 6.06663 6.39845 0.157959 -0.168457 0.027810 13.52568 6.06663 3.11008 -0.157959 -0.168457 -0.027810 22.46226 3.31610 2.79995 -0.067871 -0.262628 -0.076921 16.10581 3.31610 6.70858 0.067871 -0.262628 0.076921 6.26420 4.78994 6.69877 0.067871 0.262628 0.076921 12.62065 4.78994 2.79014 -0.067871 0.262628 -0.076921 12.98015 0.00000 7.60947 -0.223009 -0.000000 0.504533 5.90470 0.00000 1.87943 0.223009 -0.000000 -0.504533 12.02867 0.00000 8.97073 0.445735 -0.000000 -0.273563 6.85618 0.00000 0.51818 -0.445735 -0.000000 0.273563 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.1924093340 eV energy without entropy= -686.1924093340 energy(sigma->0) = -686.19240933 d Force = 0.2318382E+01[ 0.816E-01, 0.456E+01] d Energy = 0.2216870E+01 0.102E+00 d Force =-0.9333388E+02[-0.105E+03,-0.819E+02] d Ewald =-0.4424287E+02-0.491E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.6104730E+00 (-0.1159848E+02) number of electron 560.0000016 magnetization augmentation part 35.4069997 magnetization free energy = -0.674697418169E+03 energy without entropy= -0.674697418169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1310537E-01 (-0.3049858E+00) number of electron 560.0000016 magnetization augmentation part 35.1259165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 free energy = -0.674684312798E+03 energy without entropy= -0.674684312798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7065877E-01 (-0.2413594E-01) number of electron 560.0000016 magnetization augmentation part 35.0050337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 1.1381 1.9456 free energy = -0.674613654032E+03 energy without entropy= -0.674613654032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9275200E-02 (-0.5624096E-02) number of electron 560.0000016 magnetization augmentation part 35.0876393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 2.5167 1.0537 1.0537 free energy = -0.674604378832E+03 energy without entropy= -0.674604378832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1333005E-03 (-0.8006275E-03) number of electron 560.0000016 magnetization augmentation part 35.0876393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 2.3521 1.2202 1.2202 0.9359 free energy = -0.674604245531E+03 energy without entropy= -0.674604245531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1778095E-03 (-0.1928592E-03) number of electron 560.0000016 magnetization augmentation part 35.0885786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 2.3162 1.4241 1.4241 0.9210 0.9210 free energy = -0.674604067722E+03 energy without entropy= -0.674604067722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4857071E-04 (-0.3078131E-04) number of electron 560.0000016 magnetization augmentation part 35.0900004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 2.2736 1.8389 1.3927 0.9464 1.0352 1.0352 free energy = -0.674604019151E+03 energy without entropy= -0.674604019151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.2078590E-04 (-0.7697714E-05) number of electron 560.0000016 magnetization augmentation part 35.0911120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 2.5669 1.7458 1.7458 0.9668 0.9668 1.0339 1.0339 free energy = -0.674603998365E+03 energy without entropy= -0.674603998365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.6185539E-05 (-0.2066836E-05) number of electron 560.0000016 magnetization augmentation part 35.0911120 magnetization free energy = -0.674603992180E+03 energy without entropy= -0.674603992180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3334 2 -35.3334 3 -34.9798 4 -34.9798 5 -34.9574 6 -34.9574 7 -34.9574 8 -34.9574 9 -39.5015 10 -39.3261 11 -38.9753 12 -38.9753 13 -38.7497 14 -38.7497 15 -38.7497 16 -38.7497 17 -95.0240 18 -95.0240 19 -95.0240 20 -95.0240 21 -94.7225 22 -94.7225 23 -94.7225 24 -94.7225 25 -93.8204 26 -93.8204 27 -93.5739 28 -93.5739 29 -93.2396 30 -93.2396 31 -93.2396 32 -93.2396 33 -74.1537 34 -74.1537 35 -74.1537 36 -74.1537 37 -74.3276 38 -74.3276 39 -74.3276 40 -74.3276 41 -74.4879 42 -74.4879 43 -74.4879 44 -74.4879 45 -74.7261 46 -74.7261 47 -74.7261 48 -74.7261 49 -74.4489 50 -74.4489 51 -74.4489 52 -74.4489 53 -74.3213 54 -74.3213 55 -74.3213 56 -74.3213 57 -74.5438 58 -74.5438 59 -74.5438 60 -74.5438 61 -74.0380 62 -74.0380 63 -74.0380 64 -74.0380 65 -76.5227 66 -76.5227 67 -76.1343 68 -76.1343 69 -75.1164 70 -75.1164 71 -75.1164 72 -75.1164 73 -74.7902 74 -74.7902 75 -74.7902 76 -74.7902 77 -75.0828 78 -75.0828 79 -75.0828 80 -75.0828 81 -75.1018 82 -75.1018 83 -75.1018 84 -75.1018 85 -75.3621 86 -75.3621 87 -39.9151 88 -39.9151 89 -40.6559 90 -40.6559 91 -38.9196 92 -38.9196 93 -40.3897 94 -40.3897 95 -38.3216 96 -38.3216 97 -38.3216 98 -38.3216 99 -38.7230 100 -38.7231 101 -38.7230 102 -38.7231 103 -38.2828 104 -38.2829 105 -38.2828 106 -38.2829 107 -38.8244 108 -38.8244 109 -38.8244 110 -38.8244 111 -38.8776 112 -38.8776 113 -38.8776 114 -38.8776 115 -39.1843 116 -39.1843 117 -39.1843 118 -39.1843 119 -38.6375 120 -38.6374 121 -38.6375 122 -38.6374 123 -38.4792 124 -38.4792 125 -38.4792 126 -38.4792 127 -38.8421 128 -38.8421 129 -38.9471 130 -38.9471 E-fermi : -0.1737 XC(G=0): -8.5503 alpha+bet : -7.7235 Fermi energy: -0.1736563349 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0562 2.00000 2 -28.0562 2.00000 3 -27.7204 2.00000 4 -27.7202 2.00000 5 -27.6911 2.00000 6 -27.6908 2.00000 7 -27.6839 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2.00000 58 -18.6961 2.00000 59 -18.6455 2.00000 60 -18.6453 2.00000 61 -18.6345 2.00000 62 -18.6275 2.00000 63 -13.4242 2.00000 64 -13.4231 2.00000 65 -13.1430 2.00000 66 -13.1420 2.00000 67 -12.9705 2.00000 68 -12.9675 2.00000 69 -12.8419 2.00000 70 -12.8405 2.00000 71 -11.5835 2.00000 72 -11.5829 2.00000 73 -11.5560 2.00000 74 -11.5535 2.00000 75 -11.5347 2.00000 76 -11.5346 2.00000 77 -11.2881 2.00000 78 -11.2860 2.00000 79 -11.2523 2.00000 80 -11.2506 2.00000 81 -11.2455 2.00000 82 -11.2402 2.00000 83 -11.2390 2.00000 84 -11.2275 2.00000 85 -11.2234 2.00000 86 -11.2209 2.00000 87 -11.1931 2.00000 88 -11.1899 2.00000 89 -11.1859 2.00000 90 -11.1800 2.00000 91 -11.1790 2.00000 92 -11.1722 2.00000 93 -11.1602 2.00000 94 -11.1578 2.00000 95 -9.6399 2.00000 96 -9.4473 2.00000 97 -9.4251 2.00000 98 -9.4075 2.00000 99 -9.3945 2.00000 100 -9.2072 2.00000 101 -9.1628 2.00000 102 -8.9858 2.00000 103 -8.9858 2.00000 104 -8.8425 2.00000 105 -8.8362 2.00000 106 -8.7367 2.00000 107 -7.9769 2.00000 108 -7.9292 2.00000 109 -7.9186 2.00000 110 -7.8909 2.00000 111 -7.7903 2.00000 112 -7.7298 2.00000 113 -7.7131 2.00000 114 -7.7067 2.00000 115 -7.6855 2.00000 116 -7.6511 2.00000 117 -7.6051 2.00000 118 -7.5907 2.00000 119 -7.5626 2.00000 120 -7.5203 2.00000 121 -7.5195 2.00000 122 -7.5058 2.00000 123 -7.4113 2.00000 124 -7.3842 2.00000 125 -7.1871 2.00000 126 -7.0432 2.00000 127 -6.9838 2.00000 128 -6.9778 2.00000 129 -6.8618 2.00000 130 -6.8138 2.00000 131 -6.7176 2.00000 132 -6.6960 2.00000 133 -6.6397 2.00000 134 -6.6294 2.00000 135 -6.6205 2.00000 136 -6.4777 2.00000 137 -6.4052 2.00000 138 -6.3528 2.00000 139 -6.3516 2.00000 140 -6.2552 2.00000 141 -6.2089 2.00000 142 -6.1787 2.00000 143 -6.1193 2.00000 144 -6.1164 2.00000 145 -6.0188 2.00000 146 -5.9934 2.00000 147 -5.9296 2.00000 148 -5.9042 2.00000 149 -5.8158 2.00000 150 -5.7409 2.00000 151 -5.7148 2.00000 152 -5.6792 2.00000 153 -5.3360 2.00000 154 -5.3144 2.00000 155 -4.9979 2.00000 156 -4.9599 2.00000 157 -4.9246 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2.00000 208 -2.5313 2.00000 209 -2.4977 2.00000 210 -2.4733 2.00000 211 -2.4020 2.00000 212 -2.3997 2.00000 213 -2.3665 2.00000 214 -2.3341 2.00000 215 -2.3338 2.00000 216 -2.3138 2.00000 217 -2.2667 2.00000 218 -2.2583 2.00000 219 -2.2521 2.00000 220 -2.2438 2.00000 221 -2.2159 2.00000 222 -2.2122 2.00000 223 -2.1863 2.00000 224 -2.1546 2.00000 225 -1.8688 2.00000 226 -1.8643 2.00000 227 -1.8601 2.00000 228 -1.8256 2.00000 229 -1.7141 2.00000 230 -1.6869 2.00000 231 -1.6170 2.00000 232 -1.6166 2.00000 233 -1.6122 2.00000 234 -1.5556 2.00000 235 -1.5399 2.00000 236 -1.4917 2.00000 237 -1.4788 2.00000 238 -1.4672 2.00000 239 -1.4552 2.00000 240 -1.4405 2.00000 241 -1.4175 2.00000 242 -1.3652 2.00000 243 -1.3113 2.00000 244 -1.3027 2.00000 245 -1.2849 2.00000 246 -1.2275 2.00000 247 -1.1809 2.00000 248 -1.1751 2.00000 249 -1.1102 2.00000 250 -1.1092 2.00000 251 -1.0965 2.00000 252 -1.0675 2.00000 253 -1.0666 2.00000 254 -1.0376 2.00000 255 -1.0212 2.00000 256 -0.9689 2.00000 257 -0.9664 2.00000 258 -0.9631 2.00000 259 -0.9473 2.00000 260 -0.9427 2.00000 261 -0.9336 2.00000 262 -0.9309 2.00000 263 -0.8968 2.00000 264 -0.8961 2.00000 265 -0.8412 2.00000 266 -0.8194 2.00000 267 -0.7853 2.00000 268 -0.7635 2.00000 269 -0.7463 2.00000 270 -0.7442 2.00000 271 -0.7270 2.00000 272 -0.6769 2.00000 273 -0.6664 2.00000 274 -0.6460 2.00000 275 -0.5952 2.00000 276 -0.5723 2.00000 277 -0.5247 2.00000 278 -0.5067 2.00000 279 -0.4797 2.00000 280 -0.4781 2.00000 281 4.1458 0.00000 282 4.7846 0.00000 283 5.4956 0.00000 284 5.7935 0.00000 285 5.8156 0.00000 286 5.9413 0.00000 287 6.2988 0.00000 288 6.3403 0.00000 289 6.3700 0.00000 290 6.4513 0.00000 291 6.8009 0.00000 292 6.8076 0.00000 293 6.9588 0.00000 294 6.9865 0.00000 295 7.0063 0.00000 296 7.1781 0.00000 297 7.2740 0.00000 298 7.2904 0.00000 299 7.3078 0.00000 300 7.3692 0.00000 301 7.4370 0.00000 302 7.5138 0.00000 303 7.5228 0.00000 304 7.5236 0.00000 305 7.5878 0.00000 306 7.6480 0.00000 307 7.6902 0.00000 308 7.7003 0.00000 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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 -14.719 0.135 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.135 -2.150 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.744 -0.000 -0.000 -16.497 -0.000 -0.000 -0.001 -0.001 -0.000 -16.747 0.001 -0.000 -16.501 0.001 -0.001 -0.003 -0.000 0.001 -16.745 -0.000 0.001 -16.499 0.000 0.000 -16.497 -0.000 -0.000 -16.247 -0.000 -0.000 -0.001 -0.001 -0.000 -16.501 0.001 -0.000 -16.250 0.001 -0.001 -0.003 -0.000 0.001 -16.499 -0.000 0.001 -16.249 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.043 0.000 0.011 0.044 0.000 0.000 0.001 -0.000 0.000 -0.006 0.216 0.000 0.065 0.114 0.000 -0.057 -0.087 0.000 0.000 -0.001 -0.003 0.000 0.000 0.000 3.346 0.000 0.000 -1.323 0.000 0.000 0.044 0.006 0.000 0.000 0.000 -0.011 0.065 0.000 3.142 -0.075 0.000 -1.161 0.076 0.000 0.000 0.035 -0.006 -0.010 -0.043 0.114 0.000 -0.075 3.304 0.000 0.076 -1.297 0.000 0.000 -0.032 -0.020 0.013 0.000 0.000 -1.323 0.000 0.000 1.312 0.000 0.000 -0.035 -0.006 0.000 0.000 0.000 0.011 -0.057 0.000 -1.161 0.076 0.000 1.190 -0.078 0.000 0.000 -0.029 0.008 0.009 0.044 -0.087 0.000 0.076 -1.297 0.000 -0.078 1.302 0.000 0.000 0.026 0.018 -0.008 0.000 0.000 0.044 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.035 -0.032 0.000 -0.029 0.026 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.003 0.000 -0.006 -0.020 0.000 0.008 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.010 0.013 0.000 0.009 -0.008 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2921323 Edisp (eV): -11.99344 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.99604 1131.99604 1131.99604 Ewald -5211.68616 -7672.96660 -8027.79032 -0.00000 -0.00000 158.71024 Hartree 5712.21844 4127.38467 4236.83605 0.00001 -0.00001 130.04761 E(xc) -2505.61271 -2509.79233 -2512.03283 0.00009 0.00001 0.48617 Local -8641.51591 -4825.78582 -4667.08280 0.00117 0.00002 -286.15958 n-local -685.53404 -693.50219 -696.19458 0.00358 -0.00173 -0.75083 augment 150.46965 164.73561 168.47801 -0.00107 0.00030 0.53563 Kinetic 10062.62426 10290.69520 10368.24691 0.07413 0.00475 -0.85778 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.22556 -13.88975 -14.11321 -0.00000 0.00000 0.06768 ------------------------------------------------------------------------------------- Total -0.26599 -1.12518 -11.65673 0.00000 0.00000 2.07915 in kB -0.27938 -1.18182 -12.24354 0.00000 0.00000 2.18382 external pressure = -4.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1525.39 direct lattice vectors reciprocal lattice vectors 19.688128724 0.000000000 0.059720662 0.050779400 -0.061356712 0.004163288 9.844064362 8.149067710 0.029860331 0.000000000 0.122713424 0.000000000 -0.779307425 0.000000000 9.505169799 -0.000319045 0.000000000 0.105179748 length of vectors 19.688219300 12.779428756 9.537063121 0.079752909 0.122713424 0.105180232 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.82986 -0.00000 0.55767 -0.028399 -0.000000 0.064817 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.5974306993 eV energy without entropy= -686.5974306993 energy(sigma->0) = -686.59743070 d Force = 0.3820834E+00[-0.340E+00, 0.110E+01] d Energy = 0.4050214E+00-0.229E-01 d Force = 0.3440697E+02[ 0.330E+02, 0.358E+02] d Ewald =-0.3870187E+02 0.731E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.405021 1 .order -0.410328 -1.203438 0.382783 (g-gl).g = 0.141E+01 g.g = 0.139E+01 gl.gl = 0.353E+01 g(Force) = 0.131E+01 g(Stress)= 0.759E-01 ortho =-0.223E-01 gamma = 0.40049 trial = 0.87126 opt step = 0.65778 (harmonic = 0.66101) maximal distance =0.03752375 next E = -686.644405 (d E = -0.45200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2633316E-01 (-0.6958410E+00) number of electron 560.0000006 magnetization augmentation part 35.0512933 magnetization free energy = -0.674630331524E+03 energy without entropy= -0.674630331524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2182412E-02 (-0.1828231E-01) number of electron 560.0000006 magnetization augmentation part 35.1206435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 1.3113 free energy = -0.674628149112E+03 energy without entropy= -0.674628149112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4001072E-02 (-0.1443383E-02) number of electron 560.0000006 magnetization augmentation part 35.1474584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 1.0680 1.9583 free energy = -0.674624148039E+03 energy without entropy= -0.674624148039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4057399E-03 (-0.3342354E-03) number of electron 560.0000006 magnetization augmentation part 35.1264803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 2.4116 1.0571 1.0571 free energy = -0.674623742299E+03 energy without entropy= -0.674623742299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3150258E-04 (-0.4119050E-04) number of electron 560.0000006 magnetization augmentation part 35.1258983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.2904 0.9529 1.2053 1.2053 free energy = -0.674623773802E+03 energy without entropy= -0.674623773802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6403658E-05 (-0.7625431E-05) number of electron 560.0000006 magnetization augmentation part 35.1258983 magnetization free energy = -0.674623780206E+03 energy without entropy= -0.674623780206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 2928212 Edisp (eV): -12.02074 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.62612 1134.62612 1134.62612 Ewald -5230.38742 -7671.20308 -8020.57402 -0.00000 -0.00000 145.95388 Hartree 5703.78291 4133.32351 4238.18918 0.00001 -0.00001 127.51429 E(xc) -2506.27208 -2510.42336 -2512.70659 0.00009 0.00001 0.42135 Local -8619.28881 -4835.72323 -4677.71416 0.00116 0.00002 -273.91766 n-local -685.53135 -694.29428 -696.11880 0.00363 -0.00168 -0.37342 augment 150.78120 164.95689 168.81726 -0.00087 0.00031 0.70074 Kinetic 10065.20527 10294.35972 10372.64343 0.07364 0.00469 1.91066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.25832 -13.90406 -14.11848 -0.00000 0.00000 0.07194 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.6445184967 eV energy without entropy= -686.6445184967 energy(sigma->0) = -686.64451850 d Force = 0.4066605E-01[-0.171E-02, 0.830E-01] d Energy = 0.4708780E-01-0.642E-02 d Force =-0.8122677E+01[-0.820E+01,-0.804E+01] d Ewald = 0.9721423E+01-0.178E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3414026E+00 (-0.9040294E+01) number of electron 559.9999985 magnetization augmentation part 35.2871852 magnetization free energy = -0.674965176362E+03 energy without entropy= -0.674965176362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5893713E-01 (-0.2298722E+00) number of electron 559.9999985 magnetization augmentation part 35.1245659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 1.0417 free energy = -0.675024113495E+03 energy without entropy= -0.675024113495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3945604E-01 (-0.9904439E-02) number of electron 559.9999985 magnetization augmentation part 35.1065618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 1.0718 1.8035 free energy = -0.674984657456E+03 energy without entropy= -0.674984657456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6676214E-02 (-0.4265649E-02) number of electron 559.9999985 magnetization augmentation part 35.1390987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 2.1819 1.0188 1.0188 free energy = -0.674977981242E+03 energy without entropy= -0.674977981242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.3078898E-03 (-0.6900032E-03) number of electron 559.9999985 magnetization augmentation part 35.1393408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.5720 1.1457 1.1457 0.8494 free energy = -0.674977673352E+03 energy without entropy= -0.674977673352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5418528E-04 (-0.1142235E-03) number of electron 559.9999985 magnetization augmentation part 35.1380802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.5936 1.4953 0.9609 1.0671 1.0671 free energy = -0.674977619167E+03 energy without entropy= -0.674977619167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8225771E-04 (-0.2283592E-04) number of electron 559.9999985 magnetization augmentation part 35.1407757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 2.3597 1.9917 1.0402 1.0402 0.9402 1.0419 free energy = -0.674977536909E+03 energy without entropy= -0.674977536909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6583621E-05 (-0.5326126E-05) number of electron 559.9999985 magnetization augmentation part 35.1407757 magnetization free energy = -0.674977530325E+03 energy without entropy= -0.674977530325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2959 2 -35.2959 3 -34.9841 4 -34.9841 5 -34.9907 6 -34.9907 7 -34.9907 8 -34.9907 9 -39.3183 10 -39.2917 11 -39.0094 12 -39.0094 13 -38.8741 14 -38.8741 15 -38.8741 16 -38.8741 17 -94.9430 18 -94.9430 19 -94.9430 20 -94.9430 21 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329 8.3928 0.00000 330 8.4127 0.00000 331 8.4939 0.00000 332 8.5089 0.00000 333 8.6091 0.00000 334 8.6349 0.00000 335 8.6451 0.00000 336 8.6464 0.00000 337 8.7248 0.00000 338 8.7756 0.00000 339 8.7928 0.00000 340 8.8128 0.00000 341 8.8459 0.00000 342 8.8488 0.00000 343 8.9030 0.00000 344 8.9382 0.00000 345 8.9401 0.00000 346 8.9858 0.00000 347 9.0204 0.00000 348 9.0242 0.00000 349 9.0383 0.00000 350 9.0923 0.00000 351 9.1286 0.00000 352 9.1538 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0179 2.00000 2 -28.0179 2.00000 3 -27.7252 2.00000 4 -27.7252 2.00000 5 -27.7213 2.00000 6 -27.7213 2.00000 7 -27.7162 2.00000 8 -27.7162 2.00000 9 -23.3693 2.00000 10 -23.3617 2.00000 11 -23.3079 2.00000 12 -23.3033 2.00000 13 -23.0820 2.00000 14 -23.0733 2.00000 15 -23.0218 2.00000 16 -23.0170 2.00000 17 -21.3535 2.00000 18 -21.3422 2.00000 19 -20.7902 2.00000 20 -20.7760 2.00000 21 -20.0321 2.00000 22 -20.0300 2.00000 23 -19.8888 2.00000 24 -19.8879 2.00000 25 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-0.077780 -0.021483 -0.071242 25.08498 6.09548 6.50716 -0.077780 0.021483 -0.071242 13.52458 6.09548 3.16479 0.077780 0.021483 0.071242 22.47537 3.31340 2.88092 0.125309 -0.052974 0.065989 16.13419 3.31340 6.79103 -0.125309 -0.052974 -0.065989 6.28997 4.85464 6.74871 -0.125309 0.052974 -0.065989 12.63116 4.85464 2.83861 0.125309 0.052974 0.065989 12.99370 -0.00000 7.72688 0.171179 0.000000 -0.326522 5.92743 -0.00000 1.86044 -0.171179 0.000000 0.326522 12.10505 -0.00000 9.00924 -0.196910 0.000000 0.149848 6.81608 -0.00000 0.57808 0.196910 0.000000 -0.149848 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9341167541 eV energy without entropy= -686.9341167541 energy(sigma->0) = -686.93411675 d Force = 0.2825579E+00[-0.156E+00, 0.721E+00] d Energy = 0.2895983E+00-0.704E-02 d Force =-0.1089645E+03[-0.110E+03,-0.108E+03] d Ewald =-0.1428619E+03 0.339E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.289598 1 .order -0.286730 -0.728245 0.154784 (g-gl).g = 0.119E+01 g.g = 0.118E+01 gl.gl = 0.139E+01 g(Force) = 0.115E+01 g(Stress)= 0.230E-01 ortho =-0.252E-02 gamma = 0.85524 trial = 0.62000 opt step = 0.51304 (harmonic = 0.51132) maximal distance =0.03338234 next E = -686.947453 (d E = -0.30293) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2006308E-02 (-0.2696692E+00) number of electron 559.9999986 magnetization augmentation part 35.1138077 magnetization free energy = -0.674979543217E+03 energy without entropy= -0.674979543217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1709602E-02 (-0.7067599E-02) number of electron 559.9999986 magnetization augmentation part 35.1438397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8706 0.8706 free energy = -0.674981252818E+03 energy without entropy= -0.674981252818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1055216E-02 (-0.2264560E-03) number of electron 559.9999986 magnetization augmentation part 35.1446474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 1.0844 1.9027 free energy = -0.674980197603E+03 energy without entropy= -0.674980197603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2931019E-03 (-0.1728739E-03) number of electron 559.9999986 magnetization augmentation part 35.1371054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 2.2703 0.9769 0.9769 free energy = -0.674979904501E+03 energy without entropy= -0.674979904501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.5071299E-05 (-0.3099055E-04) number of electron 559.9999986 magnetization augmentation part 35.1378955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.6814 1.0516 1.0516 0.7958 free energy = -0.674979909572E+03 energy without entropy= -0.674979909572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6038361E-05 (-0.5239850E-05) number of electron 559.9999986 magnetization augmentation part 35.1378955 magnetization free energy = -0.674979915611E+03 energy without entropy= -0.674979915611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2961 2 -35.2961 3 -34.9807 4 -34.9807 5 -34.9831 6 -34.9831 7 -34.9831 8 -34.9831 9 -39.3321 10 -39.2893 11 -38.9978 12 -38.9978 13 -38.8541 14 -38.8541 15 -38.8541 16 -38.8541 17 -94.9509 18 -94.9509 19 -94.9509 20 -94.9509 21 -94.6878 22 -94.6877 23 -94.6878 24 -94.6877 25 -93.8397 26 -93.8397 27 -93.6391 28 -93.6391 29 -93.2727 30 -93.2727 31 -93.2727 32 -93.2727 33 -74.2480 34 -74.2480 35 -74.2480 36 -74.2480 37 -74.4768 38 -74.4768 39 -74.4768 40 -74.4768 41 -74.4736 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0.816E+01 0.224E-03 0.149E-07 0.580E-03 ----------------------------------------------------------------------------------------------- -.682E-10 -.167E-09 0.128E-09 -.275E-12 0.990E-12 -.441E-12 -.267E-13 0.173E-13 0.213E-13 -.105E-10 0.155E-10 -.207E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30381 -0.00000 4.03965 0.095039 -0.000000 0.025651 5.61418 -0.00000 5.54059 -0.095039 -0.000000 -0.025651 3.08117 -0.00000 8.94058 0.027647 -0.000000 -0.020556 15.83682 -0.00000 0.63966 -0.027647 -0.000000 0.020556 22.86987 5.00335 8.13595 0.001646 -0.002822 -0.064478 15.73629 5.00335 1.52293 -0.001646 -0.002822 0.064478 5.89221 3.15959 1.48361 -0.001646 0.002822 0.064478 13.02579 3.15959 8.09663 0.001646 0.002822 -0.064478 9.45900 -0.00000 4.79012 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.53696 4.08147 4.77046 -0.000000 -0.000000 0.000000 14.38104 4.08147 4.80978 -0.000000 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-0.062368 -0.037351 6.28719 4.84917 6.74528 -0.073794 0.062368 -0.037351 12.63080 4.84917 2.83496 0.073794 0.062368 0.037351 12.99218 -0.00000 7.71816 0.152235 -0.000000 -0.257599 5.92582 -0.00000 1.86208 -0.152235 -0.000000 0.257599 12.09843 -0.00000 9.00735 -0.139202 -0.000000 0.106024 6.81957 -0.00000 0.57289 0.139202 -0.000000 -0.106024 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9476123178 eV energy without entropy= -686.9476123178 energy(sigma->0) = -686.94761232 d Force = 0.1372722E-01[ 0.503E-03, 0.270E-01] d Energy = 0.1349556E-01 0.232E-03 d Force = 0.1891859E+02[ 0.189E+02, 0.190E+02] d Ewald = 0.2476496E+02-0.585E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9878941E-01 (-0.2122867E+01) number of electron 559.9999988 magnetization augmentation part 35.2653930 magnetization free energy = -0.675078698978E+03 energy without entropy= -0.675078698978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2901696E-01 (-0.6477965E-01) number of electron 559.9999988 magnetization augmentation part 35.2176715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 1.1919 free energy = -0.675107715942E+03 energy without entropy= -0.675107715942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1099520E-01 (-0.2704892E-02) number of electron 559.9999988 magnetization augmentation part 35.2232894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 1.0403 2.0180 free energy = -0.675096720741E+03 energy without entropy= -0.675096720741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1468213E-02 (-0.1081660E-02) number of electron 559.9999988 magnetization augmentation part 35.2341246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 2.4384 1.0742 1.0742 free energy = -0.675095252528E+03 energy without entropy= -0.675095252528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1565568E-03 (-0.1913448E-03) number of electron 559.9999988 magnetization augmentation part 35.2281332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 2.4155 1.1869 1.1869 0.8578 free energy = -0.675095095972E+03 energy without entropy= -0.675095095972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4056926E-04 (-0.2860442E-04) number of electron 559.9999988 magnetization augmentation part 35.2277460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.6221 1.7361 0.9961 1.0038 1.0038 free energy = -0.675095055402E+03 energy without entropy= -0.675095055402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3353493E-04 (-0.1273536E-04) number of electron 559.9999988 magnetization augmentation part 35.2277080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.3040 2.0667 1.0259 1.0259 0.9774 0.9774 free energy = -0.675095021867E+03 energy without entropy= -0.675095021867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3614688E-05 (-0.1837898E-05) number of electron 559.9999988 magnetization augmentation part 35.2277080 magnetization free energy = -0.675095018253E+03 energy without entropy= -0.675095018253E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3567 2 -35.3567 3 -35.0084 4 -35.0084 5 -35.0160 6 -35.0160 7 -35.0160 8 -35.0160 9 -39.4521 10 -39.3195 11 -39.0661 12 -39.0661 13 -38.8297 14 -38.8297 15 -38.8297 16 -38.8297 17 -94.9292 18 -94.9292 19 -94.9292 20 -94.9292 21 -94.6455 22 -94.6455 23 -94.6455 24 -94.6455 25 -93.8672 26 -93.8672 27 -93.6098 28 -93.6098 29 -93.3073 30 -93.3073 31 -93.3073 32 -93.3073 33 -74.2082 34 -74.2082 35 -74.2082 36 -74.2082 37 -74.3539 38 -74.3539 39 -74.3539 40 -74.3539 41 -74.4125 42 -74.4125 43 -74.4125 44 -74.4125 45 -74.5821 46 -74.5821 47 -74.5821 48 -74.5821 49 -74.3048 50 -74.3048 51 -74.3048 52 -74.3048 53 -74.3122 54 -74.3122 55 -74.3122 56 -74.3122 57 -74.5337 58 -74.5337 59 -74.5337 60 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-.711E-14 -.452E-11 -.107E-10 0.578E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30071 -0.00000 4.04553 0.103221 -0.000000 0.019927 5.60689 -0.00000 5.54223 -0.103221 -0.000000 -0.019927 3.08450 -0.00000 8.94150 0.004816 -0.000000 -0.029028 15.82309 -0.00000 0.64626 -0.004816 -0.000000 0.029028 22.85660 5.01091 8.14091 -0.016096 -0.010960 -0.047428 15.72478 5.01091 1.53260 0.016096 -0.010960 0.047428 5.88789 3.16401 1.48973 0.016096 0.010960 0.047428 13.01971 3.16401 8.09803 -0.016096 0.010960 -0.047428 9.45380 -0.00000 4.79388 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.53535 4.08746 4.77244 -0.000000 -0.000000 0.000000 14.37224 4.08746 4.81532 -0.000000 -0.000000 0.000000 19.48396 4.06150 2.43874 -0.040304 -0.043493 0.021713 19.09742 4.06150 7.23477 0.040304 -0.043493 -0.021713 9.26053 4.11342 7.19189 0.040304 0.043493 -0.021713 9.64707 4.11342 2.39587 -0.040304 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-0.120831 -0.000000 0.268424 12.09526 -0.00000 9.01018 -0.158486 -0.000000 0.168798 6.81234 -0.00000 0.57758 0.158486 -0.000000 -0.168798 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.0547546468 eV energy without entropy= -687.0547546468 energy(sigma->0) = -687.05475465 d Force = 0.1007376E+00[-0.216E-01, 0.223E+00] d Energy = 0.1071423E+00-0.640E-02 d Force =-0.7183984E+02[-0.727E+02,-0.710E+02] d Ewald =-0.7973883E+02 0.790E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.107142 1 .order -0.106543 -0.227413 0.014327 (g-gl).g = 0.363E+00 g.g = 0.380E+00 gl.gl = 0.118E+01 g(Force) = 0.374E+00 g(Stress)= 0.602E-02 ortho = 0.217E-04 gamma = 0.30839 trial = 0.59861 opt step = 0.56362 (harmonic = 0.56313) maximal distance =0.02130192 next E = -687.055173 (d E = -0.10756) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1247233E-03 (-0.7285412E-02) number of electron 559.9999988 magnetization augmentation part 35.2208924 magnetization free energy = -0.675094897144E+03 energy without entropy= -0.675094897144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1027323E-03 (-0.2297372E-03) number of electron 559.9999988 magnetization augmentation part 35.2236672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 1.0934 free energy = -0.675094999876E+03 energy without entropy= -0.675094999876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3413534E-04 (-0.8304170E-05) number of electron 559.9999988 magnetization augmentation part 35.2231494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0562 2.0581 free energy = -0.675094965741E+03 energy without entropy= -0.675094965741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2491215E-05 (-0.4245296E-05) number of electron 559.9999988 magnetization augmentation part 35.2231494 magnetization free energy = -0.675094963250E+03 energy without entropy= -0.675094963250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3562 2 -35.3562 3 -35.0073 4 -35.0073 5 -35.0153 6 -35.0153 7 -35.0153 8 -35.0153 9 -39.4467 10 -39.3151 11 -39.0637 12 -39.0637 13 -38.8288 14 -38.8288 15 -38.8288 16 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0.053732 0.078241 0.077175 15.22958 2.07432 6.46341 -0.053732 0.078241 -0.077175 25.06689 6.09990 6.50607 -0.053732 -0.078241 -0.077175 13.51594 6.09990 3.16658 0.053732 -0.078241 0.077175 22.46131 3.31268 2.88217 -0.205845 0.049674 -0.106881 16.12152 3.31268 6.79048 0.205845 0.049674 0.106881 6.28421 4.86155 6.74781 0.205845 -0.049674 0.106881 12.62400 4.86155 2.83951 -0.205845 -0.049674 -0.106881 12.98839 -0.00000 7.72211 0.122957 0.000000 -0.267811 5.91982 -0.00000 1.86521 -0.122957 0.000000 0.267811 12.09544 -0.00000 9.01002 -0.157462 0.000000 0.164972 6.81276 -0.00000 0.57730 0.157462 0.000000 -0.164972 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.0551861054 eV energy without entropy= -687.0551861054 energy(sigma->0) = -687.05518611 d Force = 0.8393737E-03[ 0.414E-03, 0.126E-02] d Energy = 0.4314586E-03 0.408E-03 d Force = 0.4240043E+01[ 0.424E+01, 0.424E+01] d Ewald = 0.4704165E+01-0.464E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1287940E+00 (-0.7469015E+00) number of electron 559.9999994 magnetization augmentation part 35.2809182 magnetization free energy = -0.675223759693E+03 energy without entropy= -0.675223759693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2694777E-02 (-0.1862689E-01) number of electron 559.9999994 magnetization augmentation part 35.2227330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 1.0780 free energy = -0.675226454471E+03 energy without entropy= -0.675226454471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2612322E-02 (-0.7209028E-03) number of electron 559.9999994 magnetization augmentation part 35.2114730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 1.0664 1.5653 free energy = -0.675223842148E+03 energy without entropy= -0.675223842148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4142026E-03 (-0.2291489E-03) number of electron 559.9999994 magnetization augmentation part 35.2219961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 1.9921 1.0497 1.0497 free energy = -0.675223427946E+03 energy without entropy= -0.675223427946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2426412E-04 (-0.3369886E-04) number of electron 559.9999994 magnetization augmentation part 35.2224588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.1816 0.9650 1.1722 1.1722 free energy = -0.675223403682E+03 energy without entropy= -0.675223403682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1012156E-04 (-0.5390498E-05) number of electron 559.9999994 magnetization augmentation part 35.2235214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.3945 0.9677 0.9677 1.2901 1.2901 free energy = -0.675223393560E+03 energy without entropy= -0.675223393560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8561234E-05 (-0.8266423E-06) number of electron 559.9999994 magnetization augmentation part 35.2235214 magnetization free energy = -0.675223384999E+03 energy without entropy= -0.675223384999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3662 2 -35.3662 3 -35.0248 4 -35.0248 5 -35.0245 6 -35.0245 7 -35.0245 8 -35.0245 9 -39.4410 10 -39.3672 11 -39.0791 12 -39.0791 13 -38.8578 14 -38.8578 15 -38.8578 16 -38.8578 17 -94.9376 18 -94.9376 19 -94.9376 20 -94.9376 21 -94.6611 22 -94.6611 23 -94.6611 24 -94.6611 25 -93.8724 26 -93.8724 27 -93.6236 28 -93.6236 29 -93.3077 30 -93.3077 31 -93.3077 32 -93.3077 33 -74.2132 34 -74.2132 35 -74.2132 36 -74.2132 37 -74.3774 38 -74.3774 39 -74.3774 40 -74.3774 41 -74.4369 42 -74.4369 43 -74.4369 44 -74.4369 45 -74.5690 46 -74.5690 47 -74.5690 48 -74.5690 49 -74.3351 50 -74.3351 51 -74.3351 52 -74.3351 53 -74.3445 54 -74.3445 55 -74.3445 56 -74.3445 57 -74.5273 58 -74.5273 59 -74.5273 60 -74.5273 61 -73.9960 62 -73.9960 63 -73.9960 64 -73.9960 65 -76.5002 66 -76.5002 67 -75.9275 68 -75.9275 69 -75.1792 70 -75.1792 71 -75.1792 72 -75.1792 73 -74.8283 74 -74.8283 75 -74.8283 76 -74.8283 77 -75.1653 78 -75.1653 79 -75.1653 80 -75.1653 81 -75.1893 82 -75.1893 83 -75.1893 84 -75.1893 85 -75.4847 86 -75.4847 87 -39.7406 88 -39.7406 89 -40.6143 90 -40.6143 91 -38.5537 92 -38.5537 93 -40.3426 94 -40.3426 95 -38.2981 96 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-0.128509 0.320007 3.67933 2.07933 3.12635 0.055540 0.044738 0.068921 15.23012 2.07933 6.46358 -0.055540 0.044738 -0.068921 25.06771 6.10738 6.50700 -0.055540 -0.044738 -0.068921 13.51692 6.10738 3.16977 0.055540 -0.044738 0.068921 22.46007 3.31512 2.88291 -0.163234 0.039095 -0.086323 16.12455 3.31512 6.79385 0.163234 0.039095 0.086323 6.28697 4.87159 6.75043 0.163234 -0.039095 0.086323 12.62249 4.87159 2.83949 -0.163234 -0.039095 -0.086323 12.99235 -0.00000 7.72007 0.082980 0.000000 -0.221374 5.91710 -0.00000 1.86986 -0.082980 0.000000 0.221374 12.09578 -0.00000 9.01296 -0.121578 0.000000 0.125880 6.81367 -0.00000 0.57697 0.121578 0.000000 -0.125880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1663071723 eV energy without entropy= -687.1663071723 energy(sigma->0) = -687.16630717 d Force = 0.9988963E-01[ 0.885E-01, 0.111E+00] d Energy = 0.1111211E+00-0.112E-01 d Force =-0.1505629E+02[-0.151E+02,-0.150E+02] d Ewald =-0.2783547E+02 0.128E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111121 1 .order -0.111045 -0.122788 -0.099301 (g-gl).g = 0.466E+00 g.g = 0.466E+00 gl.gl = 0.380E+00 g(Force) = 0.437E+00 g(Stress)= 0.294E-01 ortho = 0.104E-04 gamma = 1.22583 trial = 0.26322 opt step = 1.05288 (harmonic = 1.37606) maximal distance =0.05932250 next E = -687.376144 (d E = -0.32096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2462988E+00 (-0.6726588E+01) number of electron 560.0000007 magnetization augmentation part 35.4008181 magnetization free energy = -0.675469692314E+03 energy without entropy= -0.675469692314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2914386E-01 (-0.1657622E+00) number of electron 560.0000007 magnetization augmentation part 35.2279825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 1.0848 free energy = -0.675498836172E+03 energy without entropy= -0.675498836172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2413928E-01 (-0.6797793E-02) number of electron 560.0000007 magnetization augmentation part 35.1887319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 1.0659 1.5313 free energy = -0.675474696894E+03 energy without entropy= -0.675474696894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3526866E-02 (-0.1928813E-02) number of electron 560.0000007 magnetization augmentation part 35.2178822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 1.9957 1.0571 1.0571 free energy = -0.675471170028E+03 energy without entropy= -0.675471170028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1155444E-03 (-0.3035922E-03) number of electron 560.0000007 magnetization augmentation part 35.2223436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.1815 0.9600 1.1671 1.1671 free energy = -0.675471054484E+03 energy without entropy= -0.675471054484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.2918392E-04 (-0.4383002E-04) number of electron 560.0000007 magnetization augmentation part 35.2240837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.4327 0.9670 0.9670 1.3082 1.3082 free energy = -0.675471025300E+03 energy without entropy= -0.675471025300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.3641750E-04 (-0.8989125E-05) number of electron 560.0000007 magnetization augmentation part 35.2257480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.3148 2.0196 1.3979 1.0144 1.0357 1.0357 free energy = -0.675470988882E+03 energy without entropy= -0.675470988882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1713088E-04 (-0.3352958E-05) number of electron 560.0000007 magnetization augmentation part 35.2263962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.4370 2.0989 1.6953 1.0815 0.9159 1.0148 1.0148 free energy = -0.675470971752E+03 energy without entropy= -0.675470971752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4718531E-05 (-0.9206686E-06) number of electron 560.0000007 magnetization augmentation part 35.2263962 magnetization free energy = -0.675470967033E+03 energy without entropy= -0.675470967033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3970 2 -35.3970 3 -35.0794 4 -35.0794 5 -35.0524 6 -35.0524 7 -35.0524 8 -35.0524 9 -39.4223 10 -39.5283 11 -39.1245 12 -39.1245 13 -38.9455 14 -38.9455 15 -38.9455 16 -38.9455 17 -94.9584 18 -94.9584 19 -94.9584 20 -94.9584 21 -94.7075 22 -94.7075 23 -94.7075 24 -94.7075 25 -93.8899 26 -93.8899 27 -93.6652 28 -93.6652 29 -93.3093 30 -93.3093 31 -93.3093 32 -93.3093 33 -74.2262 34 -74.2262 35 -74.2262 36 -74.2262 37 -74.4262 38 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0.732E-12 -.885E+02 0.833E-01 -.424E-21 0.813E+01 -.908E-03 -.672E-07 -.104E-03 ----------------------------------------------------------------------------------------------- -.773E-10 -.226E-10 -.718E-10 0.453E-13 -.304E-12 -.199E-12 -.799E-14 -.151E-13 0.178E-14 0.193E-11 0.624E-11 -.486E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31996 -0.00000 4.05394 0.029759 0.000000 0.030406 5.59324 -0.00000 5.54381 -0.029759 0.000000 -0.030406 3.09277 -0.00000 8.94349 0.011072 0.000000 -0.021894 15.82043 -0.00000 0.65427 -0.011072 0.000000 0.021894 22.86277 5.04102 8.14073 -0.036587 -0.014181 0.012084 15.72725 5.04102 1.54838 0.036587 -0.014181 -0.012084 5.88884 3.18314 1.50271 0.036587 0.014181 -0.012084 13.02436 3.18314 8.09505 -0.036587 0.014181 0.012084 9.45660 -0.00000 4.79888 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.53740 4.11208 4.77604 0.000000 0.000000 0.000000 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3.32242 6.80399 0.034782 0.008937 0.024749 6.29525 4.90175 6.75831 0.034782 -0.008937 0.024749 12.61795 4.90175 2.83945 -0.034782 -0.008937 -0.024749 13.00424 -0.00000 7.71396 -0.036074 0.000000 -0.082135 5.90896 -0.00000 1.88380 0.036074 0.000000 0.082135 12.09679 -0.00000 9.02178 -0.012946 0.000000 0.009295 6.81641 -0.00000 0.57598 0.012946 0.000000 -0.009295 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3601441204 eV energy without entropy= -687.3601441204 energy(sigma->0) = -687.36014412 d Force = 0.1639163E+00[ 0.621E-01, 0.266E+00] d Energy = 0.1938369E+00-0.299E-01 d Force =-0.4572279E+02[-0.460E+02,-0.454E+02] d Ewald =-0.8392938E+02 0.382E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4344101E-01 (-0.1246807E+01) number of electron 560.0000002 magnetization augmentation part 35.2985337 magnetization free energy = -0.675514412766E+03 energy without entropy= -0.675514412766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4899348E-02 (-0.3080219E-01) number of electron 560.0000002 magnetization augmentation part 35.2239823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 free energy = -0.675519312114E+03 energy without entropy= -0.675519312114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4285409E-02 (-0.1165319E-02) number of electron 560.0000002 magnetization augmentation part 35.2098450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 1.0660 1.5910 free energy = -0.675515026705E+03 energy without entropy= -0.675515026705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.6980536E-03 (-0.3985056E-03) number of electron 560.0000002 magnetization augmentation part 35.2229707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 1.9825 1.0417 1.0417 free energy = -0.675514328652E+03 energy without entropy= -0.675514328652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3403568E-04 (-0.5718598E-04) number of electron 560.0000002 magnetization augmentation part 35.2243087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.1843 0.9657 1.1653 1.1653 free energy = -0.675514294616E+03 energy without entropy= -0.675514294616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.1418082E-04 (-0.9261129E-05) number of electron 560.0000002 magnetization augmentation part 35.2250766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.4597 0.9942 0.9942 1.2788 1.2788 free energy = -0.675514280435E+03 energy without entropy= -0.675514280435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1338791E-04 (-0.1482742E-05) number of electron 560.0000002 magnetization augmentation part 35.2254880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 2.4118 1.7032 1.5032 0.9700 1.0313 1.0313 free energy = -0.675514267047E+03 energy without entropy= -0.675514267047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3441521E-05 (-0.7805332E-06) number of electron 560.0000002 magnetization augmentation part 35.2254880 magnetization free energy = -0.675514263606E+03 energy without entropy= -0.675514263606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4098 2 -35.4098 3 -35.1028 4 -35.1028 5 -35.0639 6 -35.0639 7 -35.0639 8 -35.0639 9 -39.4143 10 -39.5983 11 -39.1439 12 -39.1439 13 -38.9838 14 -38.9838 15 -38.9838 16 -38.9838 17 -94.9675 18 -94.9675 19 -94.9675 20 -94.9675 21 -94.7281 22 -94.7281 23 -94.7281 24 -94.7281 25 -93.8979 26 -93.8979 27 -93.6835 28 -93.6835 29 -93.3098 30 -93.3098 31 -93.3098 32 -93.3098 33 -74.2324 34 -74.2324 35 -74.2324 36 -74.2324 37 -74.4479 38 -74.4479 39 -74.4479 40 -74.4479 41 -74.5270 42 -74.5270 43 -74.5270 44 -74.5270 45 -74.5327 46 -74.5327 47 -74.5327 48 -74.5327 49 -74.4714 50 -74.4714 51 -74.4714 52 -74.4714 53 -74.4787 54 -74.4787 55 -74.4787 56 -74.4787 57 -74.5134 58 -74.5133 59 -74.5134 60 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-.355E-14 0.391E-13 -.647E-11 -.406E-13 0.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32612 -0.00000 4.05677 0.006885 -0.000000 0.033210 5.58869 -0.00000 5.54436 -0.006885 -0.000000 -0.033210 3.09550 -0.00000 8.94415 0.012697 -0.000000 -0.019712 15.81931 -0.00000 0.65697 -0.012697 -0.000000 0.019712 22.86451 5.05088 8.14076 -0.043362 -0.015278 0.031302 15.72783 5.05088 1.55366 0.043362 -0.015278 -0.031302 5.88907 3.18940 1.50701 0.043362 0.015278 -0.031302 13.02575 3.18940 8.09411 -0.043362 0.015278 0.031302 9.45741 -0.00000 4.80056 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.53803 4.12014 4.77724 -0.000000 -0.000000 -0.000000 14.37679 4.12014 4.82389 -0.000000 -0.000000 -0.000000 19.48065 4.08467 2.44783 0.003519 0.177401 -0.069910 19.11168 4.08467 7.24659 -0.003519 0.177401 0.069910 9.27292 4.15560 7.19994 -0.003519 -0.177401 0.069910 9.64189 4.15560 2.40118 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0.086580 -0.000000 0.022432 12.09723 -0.00000 9.02557 0.034292 -0.000000 -0.040592 6.81758 -0.00000 0.57556 -0.034292 -0.000000 0.040592 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3795050110 eV energy without entropy= -687.3795050110 energy(sigma->0) = -687.37950501 d Force = 0.7958509E-02[-0.108E-01, 0.267E-01] d Energy = 0.1936089E-01-0.114E-01 d Force =-0.1978721E+02[-0.198E+02,-0.197E+02] d Ewald =-0.3623627E+02 0.164E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9982912E-01 (-0.6205514E+00) number of electron 559.9999999 magnetization augmentation part 35.2559589 magnetization free energy = -0.675614096164E+03 energy without entropy= -0.675614096164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4792357E-02 (-0.1540877E-01) number of electron 559.9999999 magnetization augmentation part 35.2099737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 1.1929 free energy = -0.675618888522E+03 energy without entropy= -0.675618888522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2369089E-02 (-0.6461071E-03) number of electron 559.9999999 magnetization augmentation part 35.1947807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 1.0739 1.9365 free energy = -0.675616519432E+03 energy without entropy= -0.675616519432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4805968E-03 (-0.1993234E-03) number of electron 559.9999999 magnetization augmentation part 35.2030843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 2.3981 1.0569 1.0569 free energy = -0.675616038836E+03 energy without entropy= -0.675616038836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.2646053E-04 (-0.3429139E-04) number of electron 559.9999999 magnetization augmentation part 35.2060554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.2912 0.9278 1.2165 1.2165 free energy = -0.675616012375E+03 energy without entropy= -0.675616012375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1578787E-04 (-0.6021353E-05) number of electron 559.9999999 magnetization augmentation part 35.2060104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 2.3169 1.3439 1.3439 1.0198 1.0198 free energy = -0.675615996587E+03 energy without entropy= -0.675615996587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.9415249E-05 (-0.1131669E-05) number of electron 559.9999999 magnetization augmentation part 35.2060104 magnetization free energy = -0.675615987172E+03 energy without entropy= -0.675615987172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1198 4 -35.1198 5 -35.0878 6 -35.0878 7 -35.0878 8 -35.0878 9 -39.4295 10 -39.5761 11 -39.1739 12 -39.1740 13 -38.9801 14 -38.9801 15 -38.9801 16 -38.9801 17 -94.9799 18 -94.9799 19 -94.9799 20 -94.9799 21 -94.7419 22 -94.7419 23 -94.7419 24 -94.7419 25 -93.9112 26 -93.9112 27 -93.6977 28 -93.6977 29 -93.3234 30 -93.3234 31 -93.3234 32 -93.3234 33 -74.2524 34 -74.2524 35 -74.2524 36 -74.2524 37 -74.4354 38 -74.4354 39 -74.4354 40 -74.4354 41 -74.5273 42 -74.5273 43 -74.5273 44 -74.5273 45 -74.5490 46 -74.5490 47 -74.5490 48 -74.5490 49 -74.4413 50 -74.4413 51 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----------------------------------------------------------------------------------------------- -.966E-10 -.560E-10 -.556E-10 0.148E-12 0.651E-13 0.284E-13 0.178E-13 0.426E-13 0.178E-14 0.345E-11 -.575E-11 0.689E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32784 -0.00000 4.05844 -0.002680 0.000000 0.032527 5.58469 -0.00000 5.54437 0.002680 0.000000 -0.032527 3.09661 -0.00000 8.94437 0.000203 0.000000 -0.018581 15.81592 -0.00000 0.65844 -0.000203 0.000000 0.018581 22.86146 5.05842 8.14037 -0.050084 -0.011990 0.037361 15.72584 5.05842 1.55649 0.050084 -0.011990 -0.037361 5.88846 3.19432 1.50946 0.050084 0.011990 -0.037361 13.02408 3.19432 8.09334 -0.050084 0.011990 0.037361 9.45627 -0.00000 4.80140 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.53757 4.12637 4.77789 -0.000000 0.000000 -0.000000 14.37496 4.12637 4.82492 -0.000000 0.000000 -0.000000 19.47677 4.09036 2.44845 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0.000725 12.61273 4.92435 2.83911 0.012106 0.005023 -0.000725 13.00985 -0.00000 7.70917 -0.063836 0.000000 0.006601 5.90268 -0.00000 1.89363 0.063836 0.000000 -0.006601 12.09551 -0.00000 9.02746 0.071725 0.000000 -0.038097 6.81702 -0.00000 0.57534 -0.071725 0.000000 0.038097 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4646578616 eV energy without entropy= -687.4646578616 energy(sigma->0) = -687.46465786 d Force = 0.7805634E-01[ 0.643E-01, 0.918E-01] d Energy = 0.8515285E-01-0.710E-02 d Force = 0.1918320E+01[ 0.187E+01, 0.196E+01] d Ewald =-0.9803265E+01 0.117E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.085153 1 .order -0.085139 -0.100984 -0.069293 (g-gl).g = 0.891E+00 g.g = 0.881E+00 gl.gl = 0.466E+00 g(Force) = 0.863E+00 g(Stress)= 0.180E-01 ortho = 0.886E-03 gamma = 1.90916 trial = 0.11446 opt step = 0.36475 (harmonic = 0.36475) maximal distance =0.03847191 next E = -687.540400 (d E = -0.16089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1029073E+00 (-0.2962447E+01) number of electron 560.0000001 magnetization augmentation part 35.2729886 magnetization free energy = -0.675718903917E+03 energy without entropy= -0.675718903917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2424425E-01 (-0.7413434E-01) number of electron 560.0000001 magnetization augmentation part 35.1726870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 1.1832 free energy = -0.675743148163E+03 energy without entropy= -0.675743148163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1143070E-01 (-0.3145070E-02) number of electron 560.0000001 magnetization augmentation part 35.1377220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 1.0783 1.9068 free energy = -0.675731717461E+03 energy without entropy= -0.675731717461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2321788E-02 (-0.9491975E-03) number of electron 560.0000001 magnetization augmentation part 35.1549682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 2.4104 1.0545 1.0545 free energy = -0.675729395673E+03 energy without entropy= -0.675729395673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1066816E-03 (-0.1690578E-03) number of electron 560.0000001 magnetization augmentation part 35.1617716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 2.3097 0.9291 1.2144 1.2144 free energy = -0.675729288992E+03 energy without entropy= -0.675729288992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5775906E-04 (-0.3062744E-04) number of electron 560.0000001 magnetization augmentation part 35.1616736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.3050 1.3451 1.3451 1.0213 1.0213 free energy = -0.675729231233E+03 energy without entropy= -0.675729231233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3412618E-04 (-0.6168350E-05) number of electron 560.0000001 magnetization augmentation part 35.1620825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 2.2642 1.9518 1.2537 0.9748 1.0448 1.0448 free energy = -0.675729197106E+03 energy without entropy= -0.675729197106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.1404463E-04 (-0.1772660E-05) number of electron 560.0000001 magnetization augmentation part 35.1620828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 2.5777 1.8024 1.8024 0.9680 1.0812 1.0509 1.0509 free energy = -0.675729183062E+03 energy without entropy= -0.675729183062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4717098E-05 (-0.1086326E-05) number of electron 560.0000001 magnetization augmentation part 35.1620828 magnetization free energy = -0.675729178345E+03 energy without entropy= -0.675729178345E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4892 2 -35.4892 3 -35.1579 4 -35.1579 5 -35.1440 6 -35.1440 7 -35.1440 8 -35.1440 9 -39.4640 10 -39.5194 11 -39.2432 12 -39.2432 13 -38.9687 14 -38.9687 15 -38.9687 16 -38.9687 17 -95.0078 18 -95.0078 19 -95.0078 20 -95.0078 21 -94.7704 22 -94.7704 23 -94.7704 24 -94.7704 25 -93.9414 26 -93.9414 27 -93.7268 28 -93.7268 29 -93.3562 30 -93.3562 31 -93.3562 32 -93.3562 33 -74.2938 34 -74.2938 35 -74.2938 36 -74.2938 37 -74.4074 38 -74.4074 39 -74.4074 40 -74.4074 41 -74.5281 42 -74.5281 43 -74.5281 44 -74.5281 45 -74.5865 46 -74.5865 47 -74.5865 48 -74.5865 49 -74.3724 50 -74.3724 51 -74.3724 52 -74.3724 53 -74.4634 54 -74.4634 55 -74.4634 56 -74.4634 57 -74.6108 58 -74.6108 59 -74.6108 60 -74.6108 61 -74.1468 62 -74.1468 63 -74.1468 64 -74.1468 65 -76.3468 66 -76.3468 67 -75.7422 68 -75.7422 69 -75.3639 70 -75.3639 71 -75.3639 72 -75.3639 73 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----------------------------------------------------------------------------------- 13.33161 -0.00000 4.06208 -0.023068 -0.000000 0.031149 5.57593 -0.00000 5.54439 0.023068 0.000000 -0.031149 3.09902 -0.00000 8.94484 -0.026521 0.000000 -0.016168 15.80852 -0.00000 0.66163 0.026521 0.000000 0.016168 22.85479 5.07491 8.13953 -0.064449 -0.005121 0.051094 15.72148 5.07491 1.56269 0.064449 -0.005121 -0.051094 5.88712 3.20508 1.51482 0.064449 0.005121 -0.051094 13.02042 3.20508 8.09165 -0.064449 0.005121 0.051094 9.45377 -0.00000 4.80323 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.53659 4.13999 4.77930 0.000000 0.000000 -0.000000 14.37095 4.13999 4.82717 0.000000 0.000000 -0.000000 19.46830 4.10279 2.44980 0.051198 0.252877 -0.082275 19.10798 4.10279 7.25241 -0.051198 0.252877 0.082275 9.27361 4.17720 7.20454 -0.051198 -0.252877 0.082275 9.63393 4.17720 2.40193 0.051198 -0.252877 -0.082275 21.18818 5.50097 5.02592 -0.175656 -0.061756 -0.179862 17.38810 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0.137681 0.039129 18.14885 1.78989 3.41334 0.097643 0.137681 -0.039129 8.31449 6.49009 3.36547 0.097643 -0.137681 -0.039129 10.59305 6.49009 6.24100 -0.097643 -0.137681 0.039129 18.96528 1.76271 6.83182 -0.005788 -0.059946 0.189773 19.61100 1.76271 2.87039 0.005788 -0.059946 -0.189773 9.77663 6.51728 2.82252 0.005788 0.059946 -0.189773 9.13091 6.51728 6.78395 -0.005788 0.059946 0.189773 3.68320 2.11409 3.14361 0.038313 -0.001282 0.038059 15.22434 2.11409 6.46286 -0.038313 -0.001282 -0.038059 25.05871 6.16589 6.51073 -0.038313 0.001282 -0.038059 13.51756 6.16589 3.19148 0.038313 0.001282 0.038059 22.43996 3.33458 2.88628 -0.007520 -0.008850 -0.005714 16.13632 3.33458 6.81594 0.007520 -0.008850 0.005714 6.30195 4.94541 6.76807 0.007520 0.008850 0.005714 12.60559 4.94541 2.83840 -0.007520 0.008850 -0.005714 13.01094 -0.00000 7.70445 -0.014911 0.000000 0.069376 5.89659 -0.00000 1.90202 0.014911 0.000000 -0.069376 12.09174 -0.00000 9.03161 0.153192 0.000000 -0.033866 6.81580 -0.00000 0.57486 -0.153192 0.000000 0.033866 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5411727715 eV energy without entropy= -687.5411727715 energy(sigma->0) = -687.54117277 d Force = 0.7529607E-01[ 0.999E-02, 0.141E+00] d Energy = 0.7651491E-01-0.122E-02 d Force = 0.3841963E+01[ 0.362E+01, 0.406E+01] d Ewald =-0.2180420E+02 0.256E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2231159E-01 (-0.1148748E+00) number of electron 560.0000007 magnetization augmentation part 35.1489919 magnetization free energy = -0.675751494648E+03 energy without entropy= -0.675751494648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1953354E-03 (-0.2883038E-02) number of electron 560.0000007 magnetization augmentation part 35.1674588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0342 1.0342 free energy = -0.675751689983E+03 energy without entropy= -0.675751689983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4756470E-03 (-0.1683674E-03) number of electron 560.0000007 magnetization augmentation part 35.1704045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 1.3142 1.3142 free energy = -0.675751214336E+03 energy without entropy= -0.675751214336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1177185E-03 (-0.4327024E-04) number of electron 560.0000007 magnetization augmentation part 35.1666125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.0773 0.9964 0.9964 free energy = -0.675751096618E+03 energy without entropy= -0.675751096618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1023019E-04 (-0.7067535E-05) number of electron 560.0000007 magnetization augmentation part 35.1665309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.2973 1.1454 1.1454 0.8997 free energy = -0.675751086388E+03 energy without entropy= -0.675751086388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.4949732E-05 (-0.2962535E-05) number of electron 560.0000007 magnetization augmentation part 35.1665309 magnetization free energy = -0.675751091338E+03 energy without entropy= -0.675751091338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4855 2 -35.4855 3 -35.1536 4 -35.1536 5 -35.1361 6 -35.1361 7 -35.1361 8 -35.1361 9 -39.4669 10 -39.5277 11 -39.2384 12 -39.2384 13 -38.9594 14 -38.9594 15 -38.9594 16 -38.9594 17 -95.0070 18 -95.0070 19 -95.0070 20 -95.0070 21 -94.7752 22 -94.7752 23 -94.7752 24 -94.7752 25 -93.9355 26 -93.9355 27 -93.7155 28 -93.7155 29 -93.3539 30 -93.3539 31 -93.3539 32 -93.3539 33 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-39.1857 116 -39.1856 117 -39.1857 118 -39.1856 119 -38.8031 120 -38.8031 121 -38.8031 122 -38.8031 123 -38.5488 124 -38.5487 125 -38.5488 126 -38.5487 127 -38.9030 128 -38.9030 129 -39.0890 130 -39.0890 E-fermi : -0.2542 XC(G=0): -8.4739 alpha+bet : -7.6077 Fermi energy: -0.2542386589 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2033 2.00000 2 -28.2033 2.00000 3 -27.8876 2.00000 4 -27.8874 2.00000 5 -27.8650 2.00000 6 -27.8648 2.00000 7 -27.8591 2.00000 8 -27.8591 2.00000 9 -23.3979 2.00000 10 -23.3888 2.00000 11 -23.3346 2.00000 12 -23.3321 2.00000 13 -23.1621 2.00000 14 -23.1558 2.00000 15 -23.1057 2.00000 16 -23.1007 2.00000 17 -21.0446 2.00000 18 -21.0348 2.00000 19 -20.6093 2.00000 20 -20.5975 2.00000 21 -20.0784 2.00000 22 -20.0755 2.00000 23 -20.0704 2.00000 24 -20.0350 2.00000 25 -20.0229 2.00000 26 -19.9981 2.00000 27 -19.9787 2.00000 28 -19.9712 2.00000 29 -19.9628 2.00000 30 -19.9597 2.00000 31 -19.9241 2.00000 32 -19.9221 2.00000 33 -19.8686 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10.90390 1.41992 4.54565 0.127043 -0.054620 -0.011841 20.32846 1.42894 9.28434 0.084437 -0.071121 0.031265 18.22490 1.42894 0.41498 -0.084437 -0.071121 -0.031265 8.39637 6.85367 0.36712 -0.084437 0.071121 -0.031265 10.49993 6.85367 9.23648 0.084437 0.071121 0.031265 21.05174 3.03112 1.61969 0.105480 0.000982 0.067371 17.50162 3.03112 8.07962 -0.105480 0.000982 -0.067371 7.67310 5.25149 8.03177 -0.105480 -0.000982 -0.067371 11.22321 5.25149 1.57184 0.105480 -0.000982 0.067371 22.67110 5.53423 5.11264 -0.099854 0.061222 0.112976 15.88226 5.53423 4.58667 0.099854 0.061222 -0.112976 6.05373 2.74838 4.53881 0.099854 -0.061222 -0.112976 12.84258 2.74838 5.06479 -0.099854 -0.061222 0.112976 3.41562 2.73400 0.18403 -0.005271 -0.044664 0.046548 15.48069 2.73400 9.41957 0.005271 -0.044664 -0.046548 25.30922 5.54861 9.46743 0.005271 0.044664 -0.046548 13.24414 5.54861 0.23188 -0.005271 0.044664 0.046548 0.64665 -0.00000 2.09998 0.023271 0.000000 0.033832 18.24965 -0.00000 7.50362 -0.023271 0.000000 -0.033832 9.77331 -0.00000 6.94028 0.021875 0.000000 0.041128 9.12299 -0.00000 2.66332 -0.021875 0.000000 -0.041128 3.67986 2.86461 6.23098 -0.030381 -0.049669 -0.025018 15.21645 2.86461 3.37262 0.030381 -0.049669 0.025018 25.04498 5.41800 3.42047 0.030381 0.049669 0.025018 13.50839 5.41800 6.27884 -0.030381 0.049669 -0.025018 20.04852 5.86877 1.53843 -0.051153 -0.025035 0.083545 18.50484 5.86877 8.16088 0.051153 -0.025035 -0.083545 8.67631 2.41384 8.11303 0.051153 0.025035 -0.083545 10.22000 2.41384 1.49057 -0.051153 0.025035 0.083545 19.58721 2.32284 6.33814 -0.025538 -0.161147 0.026661 18.96616 2.32284 3.36117 0.025538 -0.161147 -0.026661 9.13763 5.95977 3.31332 0.025538 0.161147 -0.026661 9.75868 5.95977 6.29028 -0.025538 0.161147 0.026661 3.60595 3.09344 3.25475 -0.004684 -0.002291 0.054020 15.29036 3.09344 6.34885 0.004684 -0.002291 -0.054020 25.11888 5.18917 6.39671 0.004684 0.002291 -0.054020 13.43448 5.18917 3.30260 -0.004684 0.002291 0.054020 12.07311 -0.00000 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17.53106 6.06580 8.22471 0.086023 -0.080749 -0.094693 7.70253 2.21681 8.17686 0.086023 0.080749 -0.094693 11.19377 2.21681 1.42674 -0.086023 0.080749 0.094693 19.65507 6.52784 2.14282 0.076504 0.017741 0.199736 18.89829 6.52784 7.55649 -0.076504 0.017741 -0.199736 9.06976 1.75477 7.50864 -0.076504 -0.017741 -0.199736 9.82654 1.75477 2.09496 0.076504 -0.017741 0.199736 20.41455 1.79144 6.28743 -0.067357 0.119860 0.035598 18.13881 1.79144 3.41189 0.067357 0.119860 -0.035598 8.31029 6.49117 3.36403 0.067357 -0.119860 -0.035598 10.58602 6.49117 6.23957 -0.067357 -0.119860 0.035598 18.95387 1.76651 6.83466 0.021431 -0.041149 0.164181 19.59950 1.76651 2.86465 -0.021431 -0.041149 -0.164181 9.77097 6.51610 2.81679 -0.021431 0.041149 -0.164181 9.12534 6.51610 6.78681 0.021431 0.041149 0.164181 3.68153 2.11507 3.14352 0.035445 0.007089 0.036787 15.21478 2.11507 6.46008 -0.035445 0.007089 -0.036787 25.04331 6.16754 6.50794 -0.035445 -0.007089 -0.036787 13.51005 6.16754 3.19138 0.035445 -0.007089 0.036787 22.42604 3.33485 2.88501 -0.022570 -0.007484 -0.018129 16.12732 3.33485 6.81431 0.022570 -0.007484 0.018129 6.29879 4.94776 6.76645 0.022570 0.007484 0.018129 12.59752 4.94776 2.83715 -0.022570 0.007484 -0.018129 13.00376 -0.00000 7.70158 0.023078 0.000000 0.064426 5.89255 -0.00000 1.90202 -0.023078 0.000000 -0.064426 12.08564 -0.00000 9.02882 0.159675 0.000000 0.013861 6.81066 -0.00000 0.57478 -0.159675 0.000000 -0.013861 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5727998021 eV energy without entropy= -687.5727998021 energy(sigma->0) = -687.57279980 d Force = 0.2584877E-01[ 0.222E-01, 0.294E-01] d Energy = 0.3162703E-01-0.578E-02 d Force = 0.1759581E+01[ 0.175E+01, 0.176E+01] d Ewald = 0.4573988E+01-0.281E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031627 1 .order -0.031648 -0.035465 -0.027832 (g-gl).g = 0.201E+00 g.g = 0.214E+00 gl.gl = 0.881E+00 g(Force) = 0.170E+00 g(Stress)= 0.439E-01 ortho = 0.748E-02 gamma = 0.22789 trial = 0.16452 opt step = 0.65808 (harmonic = 0.76443) maximal distance =0.02113804 next E = -687.623564 (d E = -0.08239) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2364003E-01 (-0.1033493E+01) number of electron 560.0000026 magnetization augmentation part 35.1279616 magnetization free energy = -0.675774726420E+03 energy without entropy= -0.675774726420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1767727E-02 (-0.2611960E-01) number of electron 560.0000026 magnetization augmentation part 35.1838619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.675776494147E+03 energy without entropy= -0.675776494147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4256621E-02 (-0.1464593E-02) number of electron 560.0000026 magnetization augmentation part 35.1917650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 1.3122 1.3122 free energy = -0.675772237526E+03 energy without entropy= -0.675772237526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1144023E-02 (-0.3928100E-03) number of electron 560.0000026 magnetization augmentation part 35.1804475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.0913 0.9925 0.9925 free energy = -0.675771093503E+03 energy without entropy= -0.675771093503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.1275891E-03 (-0.6585838E-04) number of electron 560.0000026 magnetization augmentation part 35.1800012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.2940 1.1442 1.1442 0.8868 free energy = -0.675770965914E+03 energy without entropy= -0.675770965914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1619247E-04 (-0.2449194E-04) number of electron 560.0000026 magnetization augmentation part 35.1800296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.4891 1.2935 1.2935 0.8505 0.8505 free energy = -0.675770982106E+03 energy without entropy= -0.675770982106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2755354E-05 (-0.2938923E-05) number of electron 560.0000026 magnetization augmentation part 35.1800296 magnetization free energy = -0.675770979351E+03 energy without entropy= -0.675770979351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4708 2 -35.4708 3 -35.1390 4 -35.1390 5 -35.1086 6 -35.1086 7 -35.1086 8 -35.1086 9 -39.4793 10 -39.5588 11 -39.2210 12 -39.2210 13 -38.9345 14 -38.9345 15 -38.9345 16 -38.9345 17 -95.0050 18 -95.0050 19 -95.0050 20 -95.0050 21 -94.7905 22 -94.7905 23 -94.7905 24 -94.7905 25 -93.9162 26 -93.9162 27 -93.6811 28 -93.6811 29 -93.3455 30 -93.3455 31 -93.3455 32 -93.3455 33 -74.3336 34 -74.3336 35 -74.3336 36 -74.3336 37 -74.4503 38 -74.4503 39 -74.4503 40 -74.4503 41 -74.4984 42 -74.4984 43 -74.4984 44 -74.4984 45 -74.6122 46 -74.6122 47 -74.6122 48 -74.6122 49 -74.4734 50 -74.4734 51 -74.4734 52 -74.4734 53 -74.4582 54 -74.4582 55 -74.4582 56 -74.4582 57 -74.5733 58 -74.5733 59 -74.5733 60 -74.5733 61 -74.0782 62 -74.0782 63 -74.0782 64 -74.0782 65 -76.3039 66 -76.3039 67 -75.7189 68 -75.7189 69 -75.3526 70 -75.3526 71 -75.3526 72 -75.3526 73 -74.8261 74 -74.8261 75 -74.8261 76 -74.8261 77 -75.2620 78 -75.2620 79 -75.2620 80 -75.2620 81 -75.2573 82 -75.2573 83 -75.2573 84 -75.2573 85 -75.4598 86 -75.4598 87 -39.4892 88 -39.4892 89 -40.2838 90 -40.2838 91 -38.4023 92 -38.4023 93 -40.1121 94 -40.1121 95 -38.4812 96 -38.4813 97 -38.4812 98 -38.4813 99 -39.0579 100 -39.0579 101 -39.0579 102 -39.0579 103 -38.1234 104 -38.1234 105 -38.1234 106 -38.1234 107 -38.8597 108 -38.8597 109 -38.8597 110 -38.8597 111 -38.9036 112 -38.9037 113 -38.9036 114 -38.9037 115 -39.1156 116 -39.1156 117 -39.1156 118 -39.1156 119 -38.7815 120 -38.7815 121 -38.7815 122 -38.7815 123 -38.5414 124 -38.5413 125 -38.5414 126 -38.5413 127 -38.9127 128 -38.9127 129 -39.1111 130 -39.1111 E-fermi : -0.2493 XC(G=0): -8.4811 alpha+bet : -7.6209 Fermi energy: -0.2493229497 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1890 2.00000 2 -28.1890 2.00000 3 -27.8734 2.00000 4 -27.8733 2.00000 5 -27.8380 2.00000 6 -27.8379 2.00000 7 -27.8321 2.00000 8 -27.8321 2.00000 9 -23.4077 2.00000 10 -23.3984 2.00000 11 -23.3433 2.00000 12 -23.3406 2.00000 13 -23.1533 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0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6216814016 eV energy without entropy= -687.6216814016 energy(sigma->0) = -687.62168140 d Force = 0.3404708E-01[ 0.138E-02, 0.667E-01] d Energy = 0.4888160E-01-0.148E-01 d Force = 0.5213046E+01[ 0.517E+01, 0.526E+01] d Ewald = 0.1369465E+02-0.848E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2593377E-01 (-0.1989374E+00) number of electron 560.0000030 magnetization augmentation part 35.1387034 magnetization free energy = -0.675796915879E+03 energy without entropy= -0.675796915879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4057372E-02 (-0.5922736E-02) number of electron 560.0000030 magnetization augmentation part 35.1832889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 1.1439 free energy = -0.675792858507E+03 energy without entropy= -0.675792858507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1367419E-02 (-0.4971822E-03) number of electron 560.0000030 magnetization augmentation part 35.1945747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.2778 1.2778 free energy = -0.675791491088E+03 energy without entropy= -0.675791491088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2104578E-03 (-0.9330348E-04) number of electron 560.0000030 magnetization augmentation part 35.1838086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.0608 1.0198 1.0198 free energy = -0.675791280630E+03 energy without entropy= -0.675791280630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4310430E-05 (-0.1595276E-04) number of electron 560.0000030 magnetization augmentation part 35.1835712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 1.8915 1.0982 1.1641 1.1641 free energy = -0.675791276320E+03 energy without entropy= -0.675791276320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.8614814E-05 (-0.3645242E-05) number of electron 560.0000030 magnetization augmentation part 35.1835712 magnetization free energy = -0.675791284935E+03 energy without entropy= -0.675791284935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4555 2 -35.4555 3 -35.1268 4 -35.1268 5 -35.0988 6 -35.0988 7 -35.0988 8 -35.0988 9 -39.4545 10 -39.5326 11 -39.2009 12 -39.2009 13 -38.9214 14 -38.9214 15 -38.9214 16 -38.9214 17 -95.0003 18 -95.0003 19 -95.0003 20 -95.0003 21 -94.7860 22 -94.7860 23 -94.7860 24 -94.7860 25 -93.9071 26 -93.9071 27 -93.6692 28 -93.6692 29 -93.3409 30 -93.3409 31 -93.3409 32 -93.3409 33 -74.3276 34 -74.3276 35 -74.3276 36 -74.3276 37 -74.4569 38 -74.4569 39 -74.4569 40 -74.4569 41 -74.5074 42 -74.5074 43 -74.5074 44 -74.5074 45 -74.5974 46 -74.5974 47 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----------------------------------------------------------------------------------------------- -.112E-09 0.481E-11 0.429E-09 0.604E-13 -.328E-12 -.284E-12 0.712E-14 0.115E-13 0.000E+00 0.285E-11 -.125E-11 -.213E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29130 -0.00000 4.05743 -0.010211 0.000000 0.035107 5.55246 -0.00000 5.53148 0.010211 0.000000 -0.035107 3.08942 -0.00000 8.92643 -0.006051 0.000000 -0.015731 15.75434 -0.00000 0.66249 0.006051 0.000000 0.015731 22.77439 5.08225 8.12380 -0.048470 -0.003542 0.061866 15.67176 5.08225 1.56065 0.048470 -0.003542 -0.061866 5.87056 3.21038 1.51288 0.048470 0.003542 -0.061866 12.97319 3.21038 8.07603 -0.048470 0.003542 0.061866 9.42188 -0.00000 4.79446 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.52128 4.14631 4.77057 -0.000000 0.000000 0.000000 14.32248 4.14631 4.81834 -0.000000 0.000000 0.000000 19.40286 4.11995 2.44105 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0.012077 8.37137 6.86797 0.36346 0.005982 0.048366 0.012077 10.47238 6.86797 9.22545 -0.005982 0.048366 -0.012077 20.99738 3.03293 1.62425 0.027376 -0.028050 -0.069016 17.44878 3.03293 8.06020 -0.027376 -0.028050 0.069016 7.64758 5.25969 8.01243 -0.027376 0.028050 0.069016 11.19618 5.25969 1.57648 0.027376 0.028050 -0.069016 22.60546 5.54493 5.10970 0.037004 -0.006602 0.028985 15.84070 5.54493 4.57475 -0.037004 -0.006602 -0.028985 6.03950 2.74770 4.52698 -0.037004 0.006602 -0.028985 12.80426 2.74770 5.06193 0.037004 0.006602 0.028985 3.40829 2.73298 0.18560 -0.116086 -0.052480 -0.004679 15.43546 2.73298 9.40331 0.116086 -0.052480 0.004679 25.23667 5.55965 9.45108 0.116086 0.052480 0.004679 13.20949 5.55965 0.23338 -0.116086 0.052480 -0.004679 0.64883 -0.00000 2.10443 -0.039424 0.000000 0.083106 18.19492 -0.00000 7.48448 0.039424 0.000000 -0.083106 9.75148 -0.00000 6.93459 -0.111555 0.000000 -0.272681 9.09227 -0.00000 2.65432 0.111555 0.000000 0.272681 3.66940 2.86784 6.21993 0.091050 0.121256 0.034996 15.17435 2.86784 3.36898 -0.091050 0.121256 -0.034996 24.97555 5.42479 3.41675 -0.091050 -0.121256 -0.034996 13.47061 5.42479 6.26770 0.091050 -0.121256 0.034996 19.99045 5.87395 1.54603 -0.059917 -0.046776 -0.000646 18.45570 5.87395 8.13843 0.059917 -0.046776 0.000646 8.65450 2.41868 8.09066 0.059917 0.046776 0.000646 10.18925 2.41868 1.49826 -0.059917 0.046776 -0.000646 19.53225 2.33076 6.33454 -0.161909 -0.104501 0.061088 18.91391 2.33076 3.34992 0.161909 -0.104501 -0.061088 9.11271 5.96187 3.30214 0.161909 0.104501 -0.061088 9.73105 5.96187 6.28677 -0.161909 0.104501 0.061088 3.59494 3.09773 3.24999 0.023676 -0.012478 0.076316 15.24882 3.09773 6.33892 -0.023676 -0.012478 -0.076316 25.05002 5.19490 6.38669 -0.023676 0.012478 -0.076316 13.39614 5.19490 3.29776 0.023676 0.012478 0.076316 12.04472 -0.00000 8.03782 -0.104038 0.000000 -0.051662 6.79903 -0.00000 1.55109 0.104038 0.000000 0.051662 1.61930 -0.00000 2.29917 -0.012237 0.000000 0.022493 17.22445 -0.00000 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19.60466 6.52276 2.16357 0.046404 0.115249 0.228408 18.84150 6.52276 7.52089 -0.046404 0.115249 -0.228408 9.04030 1.76987 7.47312 -0.046404 -0.115249 -0.228408 9.80346 1.76987 2.11579 0.046404 -0.115249 0.228408 20.35500 1.79814 6.27976 0.037571 0.048279 0.024308 18.09116 1.79814 3.40470 -0.037571 0.048279 -0.024308 8.28996 6.49449 3.35693 -0.037571 -0.048279 -0.024308 10.55380 6.49449 6.23199 0.037571 -0.048279 0.024308 18.90147 1.78194 6.84473 0.051197 -0.044303 0.127245 19.54469 1.78194 2.83972 -0.051197 -0.044303 -0.127245 9.74349 6.51069 2.79195 -0.051197 0.044303 -0.127245 9.10027 6.51069 6.79696 0.051197 0.044303 0.127245 3.67363 2.11917 3.14246 0.027782 0.014272 0.031595 15.17013 2.11917 6.44646 -0.027782 0.014272 -0.031595 24.97133 6.17345 6.49423 -0.027782 -0.014272 -0.031595 13.47483 6.17345 3.19023 0.027782 -0.014272 0.031595 22.36073 3.33565 2.87846 -0.037702 -0.014314 -0.039194 16.08543 3.33565 6.80599 0.037702 -0.014314 0.039194 6.28423 4.95697 6.75822 0.037702 0.014314 0.039194 12.55953 4.95697 2.83069 -0.037702 0.014314 -0.039194 12.97103 -0.00000 7.68793 0.127522 0.000000 0.043068 5.87273 -0.00000 1.90098 -0.127522 0.000000 -0.043068 12.05804 -0.00000 9.01606 0.167476 0.000000 0.128938 6.78572 -0.00000 0.57286 -0.167476 0.000000 -0.128938 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6619315343 eV energy without entropy= -687.6619315343 energy(sigma->0) = -687.66193153 d Force = 0.3338138E-01[ 0.279E-01, 0.388E-01] d Energy = 0.4025013E-01-0.687E-02 d Force = 0.1951114E+01[ 0.193E+01, 0.197E+01] d Ewald = 0.9861364E+01-0.791E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040250 1 .order -0.040339 -0.047030 -0.033647 (g-gl).g = 0.203E+00 g.g = 0.229E+00 gl.gl = 0.214E+00 g(Force) = 0.209E+00 g(Stress)= 0.198E-01 ortho = 0.290E-01 gamma = 0.94849 trial = 0.18331 opt step = 0.73078 (harmonic = 0.64414) maximal distance =0.03276099 next E = -687.709819 (d E = -0.08814) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3030134E-01 (-0.1770921E+01) number of electron 560.0000035 magnetization augmentation part 35.0628029 magnetization free energy = -0.675821577656E+03 energy without entropy= -0.675821577656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3620342E-01 (-0.5338979E-01) number of electron 560.0000035 magnetization augmentation part 35.1960722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 1.1416 free energy = -0.675785374235E+03 energy without entropy= -0.675785374235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1201867E-01 (-0.4397385E-02) number of electron 560.0000035 magnetization augmentation part 35.2276575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 1.2830 1.2830 free energy = -0.675773355570E+03 energy without entropy= -0.675773355570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1991034E-02 (-0.8505702E-03) number of electron 560.0000035 magnetization augmentation part 35.1952985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.0487 1.0140 1.0140 free energy = -0.675771364536E+03 energy without entropy= -0.675771364536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.1281072E-03 (-0.1420020E-03) number of electron 560.0000035 magnetization augmentation part 35.1945616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 1.8549 1.1362 1.1513 1.1513 free energy = -0.675771236429E+03 energy without entropy= -0.675771236429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.2230544E-04 (-0.3353777E-04) number of electron 560.0000035 magnetization augmentation part 35.1930493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.1432 1.5064 1.5064 0.9186 0.9186 free energy = -0.675771258734E+03 energy without entropy= -0.675771258734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.9523574E-05 (-0.6165558E-05) number of electron 560.0000035 magnetization augmentation part 35.1930493 magnetization free energy = -0.675771268258E+03 energy without entropy= -0.675771268258E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4109 2 -35.4109 3 -35.0901 4 -35.0901 5 -35.0729 6 -35.0729 7 -35.0729 8 -35.0729 9 -39.3765 10 -39.4447 11 -39.1431 12 -39.1431 13 -38.8800 14 -38.8800 15 -38.8800 16 -38.8800 17 -94.9858 18 -94.9858 19 -94.9858 20 -94.9858 21 -94.7700 22 -94.7700 23 -94.7700 24 -94.7700 25 -93.8811 26 -93.8811 27 -93.6338 28 -93.6338 29 -93.3291 30 -93.3291 31 -93.3291 32 -93.3291 33 -74.3090 34 -74.3090 35 -74.3090 36 -74.3090 37 -74.4755 38 -74.4755 39 -74.4755 40 -74.4755 41 -74.5352 42 -74.5352 43 -74.5352 44 -74.5352 45 -74.5524 46 -74.5524 47 -74.5524 48 -74.5524 49 -74.4172 50 -74.4172 51 -74.4172 52 -74.4172 53 -74.4667 54 -74.4667 55 -74.4667 56 -74.4667 57 -74.5158 58 -74.5158 59 -74.5158 60 -74.5158 61 -74.0849 62 -74.0849 63 -74.0849 64 -74.0849 65 -76.1830 66 -76.1830 67 -75.6630 68 -75.6630 69 -75.3059 70 -75.3059 71 -75.3059 72 -75.3059 73 -74.8451 74 -74.8451 75 -74.8451 76 -74.8451 77 -75.1858 78 -75.1858 79 -75.1858 80 -75.1858 81 -75.2189 82 -75.2189 83 -75.2189 84 -75.2189 85 -75.4157 86 -75.4157 87 -39.3808 88 -39.3808 89 -40.1847 90 -40.1847 91 -38.3734 92 -38.3734 93 -39.8082 94 -39.8082 95 -38.4533 96 -38.4533 97 -38.4533 98 -38.4533 99 -38.9229 100 -38.9228 101 -38.9229 102 -38.9228 103 -38.1877 104 -38.1877 105 -38.1877 106 -38.1877 107 -38.7539 108 -38.7539 109 -38.7539 110 -38.7539 111 -38.8633 112 -38.8633 113 -38.8633 114 -38.8633 115 -39.1139 116 -39.1138 117 -39.1139 118 -39.1138 119 -38.7713 120 -38.7712 121 -38.7713 122 -38.7712 123 -38.4680 124 -38.4680 125 -38.4680 126 -38.4680 127 -38.8484 128 -38.8484 129 -39.0366 130 -39.0366 E-fermi : -0.3014 XC(G=0): -8.5054 alpha+bet : -7.6628 Fermi energy: -0.3013597204 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1304 2.00000 2 -28.1304 2.00000 3 -27.8262 2.00000 4 -27.8260 2.00000 5 -27.8036 2.00000 6 -27.8034 2.00000 7 -27.7976 2.00000 8 -27.7976 2.00000 9 -23.4239 2.00000 10 -23.4151 2.00000 11 -23.3576 2.00000 12 -23.3552 2.00000 13 -23.1616 2.00000 14 -23.1551 2.00000 15 -23.1031 2.00000 16 -23.0979 2.00000 17 -20.8929 2.00000 18 -20.8829 2.00000 19 -20.5244 2.00000 20 -20.5124 2.00000 21 -20.0249 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0.613E+02 0.359E-05 -.197E+02 -.685E+02 -.766E-12 0.225E+02 0.703E+01 0.169E-20 -.288E+01 0.699E-03 0.683E-07 -.704E-03 0.636E+01 -.860E-06 -.806E+02 -.627E+01 0.964E-12 0.889E+02 0.460E-01 0.000E+00 -.818E+01 -.492E-03 -.737E-07 0.134E-02 -.636E+01 0.860E-06 0.806E+02 0.627E+01 -.262E-12 -.889E+02 -.460E-01 0.000E+00 0.818E+01 0.492E-03 0.737E-07 -.134E-02 ----------------------------------------------------------------------------------------------- -.409E-10 -.863E-10 -.222E-09 -.473E-12 0.495E-12 -.142E-12 0.160E-13 -.444E-15 0.266E-13 -.359E-11 0.425E-11 0.136E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25425 -0.00000 4.05218 -0.006135 0.000000 0.039678 5.53319 -0.00000 5.51855 0.006135 0.000000 -0.039678 3.08064 -0.00000 8.90787 -0.010385 0.000000 -0.017861 15.70680 -0.00000 0.66285 0.010385 0.000000 0.017861 22.70318 5.08583 8.10914 -0.036205 0.001705 0.064732 15.62810 5.08583 1.55695 0.036205 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0.259754 3.66500 2.12266 3.14005 0.029798 -0.039069 0.027387 15.12245 2.12266 6.43068 -0.029798 -0.039069 -0.027387 24.89436 6.17643 6.47836 -0.029798 0.039069 -0.027387 13.43691 6.17643 3.18773 0.029798 0.039069 0.027387 22.29031 3.33567 2.87030 0.045536 -0.046162 0.006176 16.04096 3.33567 6.79579 -0.045536 -0.046162 -0.006176 6.26905 4.96342 6.74811 -0.045536 0.046162 -0.006176 12.51840 4.96342 2.82261 0.045536 0.046162 0.006176 12.93762 -0.00000 7.67283 0.097043 0.000000 0.026637 5.84983 -0.00000 1.89789 -0.097043 0.000000 -0.026637 12.03016 -0.00000 9.00287 0.131936 0.000000 0.036570 6.75728 -0.00000 0.56785 -0.131936 0.000000 -0.036570 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7013614986 eV energy without entropy= -687.7013614985 energy(sigma->0) = -687.70136150 d Force = 0.3483188E-01[-0.137E-01, 0.833E-01] d Energy = 0.3942996E-01-0.460E-02 d Force = 0.5615852E+01[ 0.546E+01, 0.577E+01] d Ewald = 0.2926091E+02-0.236E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1372557E-01 (-0.5376118E-01) number of electron 560.0000034 magnetization augmentation part 35.2136554 magnetization free energy = -0.675784984306E+03 energy without entropy= -0.675784984306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1086848E-02 (-0.1590488E-02) number of electron 560.0000034 magnetization augmentation part 35.1898785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 free energy = -0.675783897458E+03 energy without entropy= -0.675783897458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3666054E-03 (-0.1339223E-03) number of electron 560.0000034 magnetization augmentation part 35.1838053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 1.2806 1.2806 free energy = -0.675783530853E+03 energy without entropy= -0.675783530853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6591808E-04 (-0.2444255E-04) number of electron 560.0000034 magnetization augmentation part 35.1894323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.1087 1.0315 1.0315 free energy = -0.675783464934E+03 energy without entropy= -0.675783464934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1328521E-04 (-0.4292660E-05) number of electron 560.0000034 magnetization augmentation part 35.1894938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 1.9003 1.0688 1.1906 1.1906 free energy = -0.675783451649E+03 energy without entropy= -0.675783451649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4602247E-05 (-0.8087928E-06) number of electron 560.0000034 magnetization augmentation part 35.1894938 magnetization free energy = -0.675783447047E+03 energy without entropy= -0.675783447047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4173 2 -35.4173 3 -35.0955 4 -35.0955 5 -35.0783 6 -35.0783 7 -35.0783 8 -35.0783 9 -39.3913 10 -39.4585 11 -39.1536 12 -39.1536 13 -38.8885 14 -38.8885 15 -38.8885 16 -38.8885 17 -94.9890 18 -94.9890 19 -94.9890 20 -94.9890 21 -94.7731 22 -94.7731 23 -94.7731 24 -94.7731 25 -93.8843 26 -93.8843 27 -93.6371 28 -93.6371 29 -93.3323 30 -93.3323 31 -93.3323 32 -93.3323 33 -74.3121 34 -74.3121 35 -74.3121 36 -74.3121 37 -74.4724 38 -74.4724 39 -74.4724 40 -74.4724 41 -74.5311 42 -74.5311 43 -74.5311 44 -74.5311 45 -74.5600 46 -74.5600 47 -74.5600 48 -74.5600 49 -74.4235 50 -74.4235 51 -74.4235 52 -74.4235 53 -74.4657 54 -74.4657 55 -74.4657 56 -74.4657 57 -74.5238 58 -74.5238 59 -74.5238 60 -74.5238 61 -74.0844 62 -74.0844 63 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-.366E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26072 -0.00000 4.05309 -0.006249 -0.000000 0.038837 5.53656 -0.00000 5.52080 0.006249 -0.000000 -0.038837 3.08218 -0.00000 8.91111 -0.009770 -0.000000 -0.017402 15.71510 -0.00000 0.66279 0.009770 -0.000000 0.017402 22.71560 5.08521 8.11170 -0.038252 0.000592 0.064525 15.63572 5.08521 1.55759 0.038252 0.000592 -0.064525 5.85869 3.21275 1.50990 0.038252 -0.000592 -0.064525 12.93858 3.21275 8.06400 -0.038252 -0.000592 0.064525 9.39864 -0.00000 4.78695 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51013 4.14898 4.76310 -0.000000 -0.000000 -0.000000 14.28715 4.14898 4.81080 -0.000000 -0.000000 -0.000000 19.35553 4.13122 2.43437 -0.018683 -0.004912 0.001592 18.99579 4.13122 7.23493 0.018683 -0.004912 -0.001592 9.21877 4.16674 7.18723 0.018683 0.004912 -0.001592 9.57851 4.16674 2.38667 -0.018683 0.004912 0.001592 21.05679 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-0.00000 9.00517 0.138373 -0.000000 0.052719 6.76225 -0.00000 0.56872 -0.138373 -0.000000 -0.052719 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7031809222 eV energy without entropy= -687.7031809222 energy(sigma->0) = -687.70318092 d Force = 0.9210957E-03[-0.539E-03, 0.238E-02] d Energy = 0.1819424E-02-0.898E-03 d Force =-0.9572231E+00[-0.962E+00,-0.952E+00] d Ewald =-0.5084937E+01 0.413E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1524337E-01 (-0.3299487E+00) number of electron 560.0000034 magnetization augmentation part 35.1273497 magnetization free energy = -0.675798695020E+03 energy without entropy= -0.675798695020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8620134E-02 (-0.9934840E-02) number of electron 560.0000034 magnetization augmentation part 35.1929853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 1.1939 free energy = -0.675790074887E+03 energy without entropy= -0.675790074887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2030682E-02 (-0.7710789E-03) number of electron 560.0000034 magnetization augmentation part 35.2072306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.2312 1.3161 free energy = -0.675788044204E+03 energy without entropy= -0.675788044204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2160852E-03 (-0.1378755E-03) number of electron 560.0000034 magnetization augmentation part 35.1925344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 1.8714 1.0562 1.0562 free energy = -0.675787828119E+03 energy without entropy= -0.675787828119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7095892E-05 (-0.1730847E-04) number of electron 560.0000034 magnetization augmentation part 35.1922242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 1.0102 1.0102 1.7905 1.7025 free energy = -0.675787835215E+03 energy without entropy= -0.675787835215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1678996E-04 (-0.3858467E-05) number of electron 560.0000034 magnetization augmentation part 35.1910152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.2164 1.5444 1.0124 1.0124 1.2669 free energy = -0.675787852005E+03 energy without entropy= -0.675787852005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.5497313E-05 (-0.6707517E-06) number of electron 560.0000034 magnetization augmentation part 35.1910152 magnetization free energy = -0.675787857502E+03 energy without entropy= -0.675787857502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4082 2 -35.4082 3 -35.0806 4 -35.0806 5 -35.0634 6 -35.0634 7 -35.0634 8 -35.0634 9 -39.3757 10 -39.4390 11 -39.1264 12 -39.1264 13 -38.8582 14 -38.8582 15 -38.8582 16 -38.8582 17 -94.9834 18 -94.9834 19 -94.9834 20 -94.9834 21 -94.7634 22 -94.7634 23 -94.7634 24 -94.7634 25 -93.8799 26 -93.8799 27 -93.6210 28 -93.6210 29 -93.3334 30 -93.3334 31 -93.3334 32 -93.3334 33 -74.3124 34 -74.3124 35 -74.3124 36 -74.3124 37 -74.4630 38 -74.4630 39 -74.4630 40 -74.4630 41 -74.5136 42 -74.5136 43 -74.5136 44 -74.5136 45 -74.5677 46 -74.5677 47 -74.5677 48 -74.5677 49 -74.4178 50 -74.4178 51 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-0.001887 8.34048 6.88019 0.35934 0.007413 -0.107385 -0.001887 10.43627 6.88019 9.20388 -0.007413 -0.107385 0.001887 20.92826 3.03247 1.62296 -0.083148 0.008250 0.026521 17.38194 3.03247 8.03406 0.083148 0.008250 -0.026521 7.61522 5.26624 7.98716 0.083148 -0.008250 -0.026521 11.16153 5.26624 1.57606 -0.083148 -0.008250 0.026521 22.52453 5.55252 5.10065 0.187295 -0.063491 -0.046024 15.78567 5.55252 4.55637 -0.187295 -0.063491 0.046024 6.01894 2.74619 4.50947 -0.187295 0.063491 0.046024 12.75780 2.74619 5.05375 0.187295 0.063491 -0.046024 3.39475 2.72907 0.18647 0.196406 -0.031499 -0.017410 15.38200 2.72907 9.37675 -0.196406 -0.031499 0.017410 25.14873 5.56964 9.42365 -0.196406 0.031499 0.017410 13.16147 5.56964 0.23337 0.196406 0.031499 -0.017410 0.64886 -0.00000 2.10913 -0.001311 0.000000 -0.009101 18.12788 -0.00000 7.45409 0.001311 0.000000 0.009101 9.71769 -0.00000 6.91162 -0.343024 0.000000 0.110974 9.05905 -0.00000 2.65160 0.343024 0.000000 -0.110974 3.65884 2.87380 6.20362 -0.095452 -0.085592 -0.030221 15.11791 2.87380 3.35960 0.095452 -0.085592 0.030221 24.88464 5.42491 3.40650 0.095452 0.085592 0.030221 13.42556 5.42491 6.25052 -0.095452 0.085592 -0.030221 19.91562 5.87498 1.55018 -0.133869 0.191711 0.093789 18.39457 5.87498 8.10684 0.133869 0.191711 -0.093789 8.62785 2.42372 8.05994 0.133869 -0.191711 -0.093789 10.14890 2.42372 1.50328 -0.133869 -0.191711 0.093789 19.45712 2.33389 6.32480 -0.052000 0.048912 -0.032557 18.85308 2.33389 3.33222 0.052000 0.048912 0.032557 9.08635 5.96482 3.28532 0.052000 -0.048912 0.032557 9.69039 5.96482 6.27790 -0.052000 -0.048912 -0.032557 3.58187 3.10012 3.24429 -0.062669 0.033610 0.019406 15.19488 3.10012 6.31893 0.062669 0.033610 -0.019406 24.96160 5.19859 6.36583 0.062669 -0.033610 -0.019406 13.34859 5.19859 3.29119 -0.062669 -0.033610 0.019406 12.00318 -0.00000 8.01714 0.046573 0.000000 0.057533 6.77357 -0.00000 1.54608 -0.046573 0.000000 -0.057533 1.62071 -0.00000 2.29681 -0.008686 0.000000 0.025078 17.15604 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0.060131 19.54121 6.51907 2.18723 0.110186 0.013175 0.076038 18.76898 6.51907 7.46979 -0.110186 0.013175 -0.076038 9.00226 1.77964 7.42289 -0.110186 -0.013175 -0.076038 9.77449 1.77964 2.14033 0.110186 -0.013175 0.076038 20.28158 1.80541 6.26502 0.027347 0.027608 0.025857 18.02862 1.80541 3.39200 -0.027347 0.027608 -0.025857 8.26189 6.49330 3.34510 -0.027347 -0.027608 -0.025857 10.51486 6.49330 6.21812 0.027347 -0.027608 0.025857 18.83644 1.79430 6.85005 -0.041455 -0.168732 0.208186 19.47376 1.79430 2.80697 0.041455 -0.168732 -0.208186 9.70704 6.50441 2.76007 0.041455 0.168732 -0.208186 9.06971 6.50441 6.80315 -0.041455 0.168732 0.208186 3.66366 2.12266 3.13888 0.027240 -0.023002 0.028401 15.11309 2.12266 6.42434 -0.027240 -0.023002 -0.028401 24.87982 6.17605 6.47124 -0.027240 0.023002 -0.028401 13.43038 6.17605 3.18578 0.027240 0.023002 0.028401 22.27778 3.33450 2.86613 0.032087 -0.043146 0.000378 16.03242 3.33450 6.79089 -0.032087 -0.043146 -0.000378 6.26569 4.96420 6.74399 -0.032087 0.043146 -0.000378 12.51105 4.96420 2.81923 0.032087 0.043146 0.000378 12.93247 -0.00000 7.66717 0.035178 0.000000 0.032001 5.84427 -0.00000 1.89605 -0.035178 0.000000 -0.032001 12.02640 -0.00000 8.99769 0.108682 0.000000 0.026966 6.75035 -0.00000 0.56553 -0.108682 0.000000 -0.026966 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7364180285 eV energy without entropy= -687.7364180285 energy(sigma->0) = -687.73641803 d Force = 0.3348876E-01[ 0.277E-01, 0.393E-01] d Energy = 0.3323711E-01 0.252E-03 d Force = 0.5842098E+01[ 0.582E+01, 0.586E+01] d Ewald = 0.1789937E+02-0.121E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033237 1 .order -0.033390 -0.039778 -0.027003 (g-gl).g = 0.231E+00 g.g = 0.182E+00 gl.gl = 0.229E+00 g(Force) = 0.175E+00 g(Stress)= 0.702E-02 ortho = 0.613E-03 gamma = 1.00678 trial = 0.21825 opt step = 0.86297 (harmonic = 0.67957) maximal distance =0.04128916 next E = -687.772354 (d E = -0.06917) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3395243E-01 (-0.2873572E+01) number of electron 560.0000041 magnetization augmentation part 35.0083766 magnetization free energy = -0.675821804435E+03 energy without entropy= -0.675821804435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7577204E-01 (-0.8826249E-01) number of electron 560.0000041 magnetization augmentation part 35.2013637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 1.1824 free energy = -0.675746032396E+03 energy without entropy= -0.675746032396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1749580E-01 (-0.6508840E-02) number of electron 560.0000041 magnetization augmentation part 35.2404711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.1968 1.3618 free energy = -0.675728536600E+03 energy without entropy= -0.675728536600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2081408E-02 (-0.1247019E-02) number of electron 560.0000041 magnetization augmentation part 35.1970112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 1.8642 1.0487 1.0487 free energy = -0.675726455192E+03 energy without entropy= -0.675726455192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6048 total energy-change (2. order) : 0.5974091E-04 (-0.1493061E-03) number of electron 560.0000041 magnetization augmentation part 35.1960097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 1.0128 1.0128 1.7402 1.7402 free energy = -0.675726395451E+03 energy without entropy= -0.675726395451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.5154197E-04 (-0.3281714E-04) number of electron 560.0000041 magnetization augmentation part 35.1922774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 2.1904 1.6066 1.2129 1.0310 1.0310 free energy = -0.675726446993E+03 energy without entropy= -0.675726446993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) :-0.1362365E-04 (-0.6855691E-05) number of electron 560.0000041 magnetization augmentation part 35.1915119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 2.2035 2.2035 1.2010 1.2010 0.9414 0.9414 free energy = -0.675726460617E+03 energy without entropy= -0.675726460617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2903937E-05 (-0.1358716E-05) number of electron 560.0000041 magnetization augmentation part 35.1915119 magnetization free energy = -0.675726463520E+03 energy without entropy= -0.675726463520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3806 2 -35.3806 3 -35.0358 4 -35.0358 5 -35.0193 6 -35.0193 7 -35.0193 8 -35.0193 9 -39.3305 10 -39.3804 11 -39.0466 12 -39.0466 13 -38.7693 14 -38.7693 15 -38.7693 16 -38.7693 17 -94.9671 18 -94.9671 19 -94.9671 20 -94.9671 21 -94.7350 22 -94.7350 23 -94.7350 24 -94.7350 25 -93.8665 26 -93.8665 27 -93.5708 28 -93.5708 29 -93.3377 30 -93.3377 31 -93.3377 32 -93.3377 33 -74.3128 34 -74.3128 35 -74.3128 36 -74.3128 37 -74.4343 38 -74.4343 39 -74.4343 40 -74.4343 41 -74.4624 42 -74.4624 43 -74.4624 44 -74.4624 45 -74.5907 46 -74.5907 47 -74.5907 48 -74.5907 49 -74.3999 50 -74.3999 51 -74.3999 52 -74.3999 53 -74.4417 54 -74.4417 55 -74.4417 56 -74.4417 57 -74.5097 58 -74.5097 59 -74.5097 60 -74.5097 61 -74.0145 62 -74.0145 63 -74.0145 64 -74.0145 65 -76.0837 66 -76.0837 67 -75.5400 68 -75.5400 69 -75.2344 70 -75.2344 71 -75.2344 72 -75.2344 73 -74.8203 74 -74.8203 75 -74.8203 76 -74.8203 77 -75.0520 78 -75.0520 79 -75.0520 80 -75.0520 81 -75.1635 82 -75.1635 83 -75.1635 84 -75.1635 85 -75.4269 86 -75.4269 87 -39.2840 88 -39.2840 89 -40.0435 90 -40.0435 91 -38.0599 92 -38.0599 93 -39.8434 94 -39.8434 95 -38.3474 96 -38.3475 97 -38.3474 98 -38.3475 99 -38.8327 100 -38.8327 101 -38.8327 102 -38.8327 103 -38.0769 104 -38.0769 105 -38.0769 106 -38.0769 107 -38.7599 108 -38.7600 109 -38.7599 110 -38.7600 111 -38.6997 112 -38.6997 113 -38.6997 114 -38.6997 115 -38.9073 116 -38.9072 117 -38.9073 118 -38.9072 119 -38.7229 120 -38.7228 121 -38.7229 122 -38.7228 123 -38.4083 124 -38.4082 125 -38.4083 126 -38.4082 127 -38.7551 128 -38.7551 129 -39.0042 130 -39.0042 E-fermi : -0.2599 XC(G=0): -8.5373 alpha+bet : -7.7160 Fermi energy: -0.2599323699 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.7742 2.00000 4 -27.7740 2.00000 5 -27.7520 2.00000 6 -27.7518 2.00000 7 -27.7458 2.00000 8 -27.7458 2.00000 9 -23.4039 2.00000 10 -23.3943 2.00000 11 -23.3357 2.00000 12 -23.3331 2.00000 13 -23.1862 2.00000 14 -23.1797 2.00000 15 -23.1253 2.00000 16 -23.1201 2.00000 17 -20.7876 2.00000 18 -20.7776 2.00000 19 -20.4161 2.00000 20 -20.4037 2.00000 21 -19.9531 2.00000 22 -19.9494 2.00000 23 -19.8634 2.00000 24 -19.8616 2.00000 25 -19.8554 2.00000 26 -19.8376 2.00000 27 -19.8294 2.00000 28 -19.8222 2.00000 29 -19.8182 2.00000 30 -19.8170 2.00000 31 -19.7885 2.00000 32 -19.7425 2.00000 33 -19.7416 2.00000 34 -19.7277 2.00000 35 -19.6049 2.00000 36 -19.5794 2.00000 37 -19.4990 2.00000 38 -19.4683 2.00000 39 -19.2582 2.00000 40 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0.083725 0.029402 8.31275 6.88653 0.35369 0.071208 -0.083725 0.029402 10.40336 6.88653 9.17799 -0.071208 -0.083725 -0.029402 20.86626 3.03070 1.61782 -0.165418 0.030067 0.108967 17.32246 3.03070 8.00294 0.165418 0.030067 -0.108967 7.58616 5.27021 7.95840 0.165418 -0.030067 -0.108967 11.12996 5.27021 1.57328 -0.165418 -0.030067 0.108967 22.45562 5.55597 5.08587 0.262920 -0.048716 -0.108865 15.73310 5.55597 4.53489 -0.262920 -0.048716 0.108865 5.99680 2.74494 4.49035 -0.262920 0.048716 0.108865 12.71931 2.74494 5.04133 0.262920 0.048716 -0.108865 3.38626 2.72327 0.18646 0.265214 -0.009439 -0.032932 15.32985 2.72327 9.34522 -0.265214 -0.009439 0.032932 25.06616 5.57764 9.38976 -0.265214 0.009439 0.032932 13.12257 5.57764 0.23100 0.265214 0.009439 -0.032932 0.64872 -0.00000 2.11242 0.000106 -0.000000 0.001614 18.06740 -0.00000 7.41926 -0.000106 -0.000000 -0.001614 9.67423 -0.00000 6.88823 0.393997 -0.000000 -0.027790 9.04188 -0.00000 2.64345 -0.393997 -0.000000 0.027790 3.64694 2.87733 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4.96985 6.72660 -0.035929 0.050135 -0.007158 12.46815 4.96985 2.80508 0.035929 0.050135 0.007158 12.90002 -0.00000 7.64265 -0.157053 -0.000000 0.036936 5.81609 -0.00000 1.88903 0.157053 -0.000000 -0.036936 12.00087 -0.00000 8.97557 0.019223 -0.000000 -0.051238 6.71525 -0.00000 0.55610 -0.019223 -0.000000 0.051238 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7599423646 eV energy without entropy= -687.7599423646 energy(sigma->0) = -687.75994236 d Force = 0.3121437E-01[-0.191E-01, 0.816E-01] d Energy = 0.2352434E-01 0.769E-02 d Force = 0.1697806E+02[ 0.168E+02, 0.171E+02] d Ewald = 0.5276038E+02-0.358E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3615319E-01 (-0.2292379E+00) number of electron 560.0000038 magnetization augmentation part 35.2442979 magnetization free energy = -0.675762613811E+03 energy without entropy= -0.675762613811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5910329E-02 (-0.6781473E-02) number of electron 560.0000038 magnetization augmentation part 35.1894619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 1.2118 free energy = -0.675756703482E+03 energy without entropy= -0.675756703482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1427384E-02 (-0.5652587E-03) number of electron 560.0000038 magnetization augmentation part 35.1766924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 1.2638 1.2638 free energy = -0.675755276098E+03 energy without entropy= -0.675755276098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1731627E-03 (-0.9326554E-04) number of electron 560.0000038 magnetization augmentation part 35.1889939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 1.8752 1.0634 1.0634 free energy = -0.675755102936E+03 energy without entropy= -0.675755102936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.2979141E-04 (-0.1261313E-04) number of electron 560.0000038 magnetization augmentation part 35.1893115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 1.0052 1.0052 1.8186 1.6476 free energy = -0.675755073144E+03 energy without entropy= -0.675755073144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1275551E-04 (-0.2675087E-05) number of electron 560.0000038 magnetization augmentation part 35.1903251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 2.2636 0.9919 0.9919 1.3948 1.3948 free energy = -0.675755060389E+03 energy without entropy= -0.675755060389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5586175E-05 (-0.5062361E-06) number of electron 560.0000038 magnetization augmentation part 35.1903251 magnetization free energy = -0.675755054802E+03 energy without entropy= -0.675755054802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3896 2 -35.3896 3 -35.0488 4 -35.0488 5 -35.0329 6 -35.0329 7 -35.0329 8 -35.0329 9 -39.3447 10 -39.3965 11 -39.0698 12 -39.0698 13 -38.7941 14 -38.7941 15 -38.7941 16 -38.7941 17 -94.9723 18 -94.9723 19 -94.9723 20 -94.9723 21 -94.7432 22 -94.7432 23 -94.7432 24 -94.7432 25 -93.8703 26 -93.8703 27 -93.5832 28 -93.5832 29 -93.3376 30 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0.006992 0.029100 22.22517 3.33203 2.85429 0.034467 -0.048323 0.005195 15.99787 3.33203 6.77672 -0.034467 -0.048323 -0.005195 6.25297 4.96825 6.73151 -0.034467 0.048323 -0.005195 12.48027 4.96825 2.80908 0.034467 0.048323 0.005195 12.90919 -0.00000 7.64957 -0.103355 -0.000000 0.035900 5.82405 -0.00000 1.89101 0.103355 -0.000000 -0.035900 12.00807 -0.00000 8.98182 0.044809 -0.000000 -0.028985 6.72517 -0.00000 0.55876 -0.044809 -0.000000 0.028985 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7645783802 eV energy without entropy= -687.7645783802 energy(sigma->0) = -687.76457838 d Force = 0.1412802E-02[-0.259E-02, 0.541E-02] d Energy = 0.4636016E-02-0.322E-02 d Force =-0.4791613E+01[-0.481E+01,-0.478E+01] d Ewald =-0.1490545E+02 0.101E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1632511E-01 (-0.4869107E+00) number of electron 560.0000040 magnetization augmentation part 35.1412788 magnetization free energy = -0.675771385496E+03 energy without entropy= -0.675771385496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5189222E-03 (-0.1313935E-01) number of electron 560.0000040 magnetization augmentation part 35.1972824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 1.0085 free energy = -0.675770866574E+03 energy without entropy= -0.675770866574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2016607E-02 (-0.6221299E-03) number of electron 560.0000040 magnetization augmentation part 35.2061851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 1.0820 1.5657 free energy = -0.675768849967E+03 energy without entropy= -0.675768849967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.3595536E-03 (-0.2305723E-03) number of electron 560.0000040 magnetization augmentation part 35.1954969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 1.9908 0.9563 0.9563 free energy = -0.675768490414E+03 energy without entropy= -0.675768490414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.5742535E-05 (-0.2812098E-04) number of electron 560.0000040 magnetization augmentation part 35.1959595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.2904 0.9721 1.1122 1.1122 free energy = -0.675768496156E+03 energy without entropy= -0.675768496156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1116829E-04 (-0.9079570E-05) number of electron 560.0000040 magnetization augmentation part 35.1951322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.6527 1.0299 1.0299 1.1707 1.1707 free energy = -0.675768507325E+03 energy without entropy= -0.675768507325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.3426539E-05 (-0.1040052E-05) number of electron 560.0000040 magnetization augmentation part 35.1951322 magnetization free energy = -0.675768510751E+03 energy without entropy= -0.675768510751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3714 2 -35.3714 3 -35.0400 4 -35.0400 5 -35.0225 6 -35.0225 7 -35.0225 8 -35.0225 9 -39.3150 10 -39.4118 11 -39.0428 12 -39.0428 13 -38.7817 14 -38.7817 15 -38.7817 16 -38.7817 17 -94.9701 18 -94.9701 19 -94.9701 20 -94.9701 21 -94.7497 22 -94.7497 23 -94.7497 24 -94.7497 25 -93.8594 26 -93.8594 27 -93.5583 28 -93.5583 29 -93.3269 30 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2.00000 232 -1.6729 2.00000 233 -1.6646 2.00000 234 -1.6456 2.00000 235 -1.5923 2.00000 236 -1.5728 2.00000 237 -1.5624 2.00000 238 -1.5348 2.00000 239 -1.4711 2.00000 240 -1.4531 2.00000 241 -1.4465 2.00000 242 -1.4317 2.00000 243 -1.3622 2.00000 244 -1.3373 2.00000 245 -1.2935 2.00000 246 -1.2355 2.00000 247 -1.2321 2.00000 248 -1.2171 2.00000 249 -1.1498 2.00000 250 -1.1497 2.00000 251 -1.1235 2.00000 252 -1.1048 2.00000 253 -1.1013 2.00000 254 -1.0650 2.00000 255 -1.0421 2.00000 256 -1.0228 2.00000 257 -0.9821 2.00000 258 -0.9789 2.00000 259 -0.9644 2.00000 260 -0.9489 2.00000 261 -0.9439 2.00000 262 -0.9288 2.00000 263 -0.9066 2.00000 264 -0.9002 2.00000 265 -0.8484 2.00000 266 -0.8306 2.00000 267 -0.8183 2.00000 268 -0.7915 2.00000 269 -0.7890 2.00000 270 -0.7832 2.00000 271 -0.7758 2.00000 272 -0.7404 2.00000 273 -0.7358 2.00000 274 -0.7358 2.00000 275 -0.6309 2.00000 276 -0.6297 2.00000 277 -0.6101 2.00000 278 -0.5880 2.00000 279 -0.5661 2.00000 280 -0.5311 2.00000 281 4.2996 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-0.033005 0.044673 17.36814 6.05578 8.13358 0.058284 -0.033005 -0.044673 7.62994 2.24500 8.09142 0.058284 0.033005 -0.044673 11.08751 2.24500 1.43444 -0.058284 0.033005 0.044673 19.49286 6.51282 2.20560 0.068053 0.107439 0.116758 18.70099 6.51282 7.40458 -0.068053 0.107439 -0.116758 8.96279 1.78797 7.36242 -0.068053 -0.107439 -0.116758 9.75466 1.78797 2.16344 0.068053 -0.107439 0.116758 20.21868 1.81314 6.24052 -0.061110 0.061962 0.024785 17.97518 1.81314 3.36966 0.061110 0.061962 -0.024785 8.23697 6.48765 3.32750 0.061110 -0.061962 -0.024785 10.48047 6.48765 6.19836 -0.061110 -0.061962 0.024785 18.77908 1.80001 6.85258 0.104739 -0.060439 0.074903 19.41477 1.80001 2.75759 -0.104739 -0.060439 -0.074903 9.67657 6.50078 2.71544 -0.104739 0.060439 -0.074903 9.04088 6.50078 6.81043 0.104739 0.060439 0.074903 3.65572 2.12438 3.13359 0.017681 0.011360 0.028642 15.06173 2.12438 6.39227 -0.017681 0.011360 -0.028642 24.79993 6.17640 6.43443 -0.017681 -0.011360 -0.028642 13.39392 6.17640 3.17575 0.017681 -0.011360 0.028642 22.20845 3.33005 2.84373 -0.018585 -0.037448 -0.023843 15.98540 3.33005 6.76645 0.018585 -0.037448 0.023843 6.24720 4.97074 6.72429 0.018585 0.037448 0.023843 12.47025 4.97074 2.80157 -0.018585 0.037448 -0.023843 12.89965 -0.00000 7.63905 -0.045093 -0.000000 0.015721 5.81780 -0.00000 1.88681 0.045093 -0.000000 -0.015721 12.00245 -0.00000 8.97138 0.037748 -0.000000 0.005960 6.71499 -0.00000 0.55448 -0.037748 -0.000000 -0.005960 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8049687206 eV energy without entropy= -687.8049687206 energy(sigma->0) = -687.80496872 d Force = 0.4191388E-01[ 0.328E-01, 0.511E-01] d Energy = 0.4039034E-01 0.152E-02 d Force = 0.1008640E+02[ 0.101E+02, 0.101E+02] d Ewald = 0.2024838E+02-0.102E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040390 1 .order -0.040421 -0.049973 -0.030868 (g-gl).g = 0.127E+00 g.g = 0.161E+00 gl.gl = 0.182E+00 g(Force) = 0.154E+00 g(Stress)= 0.671E-02 ortho =-0.559E-03 gamma = 0.69939 trial = 0.31076 opt step = 0.81288 (harmonic = 0.81288) maximal distance =0.03157843 next E = -687.829937 (d E = -0.06536) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1107439E-01 (-0.1269635E+01) number of electron 560.0000038 magnetization augmentation part 35.1150596 magnetization free energy = -0.675757432935E+03 energy without entropy= -0.675757432935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1563338E-02 (-0.3449921E-01) number of electron 560.0000038 magnetization augmentation part 35.2055015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.675755869597E+03 energy without entropy= -0.675755869597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5247902E-02 (-0.1610039E-02) number of electron 560.0000038 magnetization augmentation part 35.2190665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 1.0801 1.5716 free energy = -0.675750621695E+03 energy without entropy= -0.675750621695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.9627248E-03 (-0.6083151E-03) number of electron 560.0000038 magnetization augmentation part 35.2016278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 1.9904 0.9534 0.9534 free energy = -0.675749658970E+03 energy without entropy= -0.675749658970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4147143E-05 (-0.7501917E-04) number of electron 560.0000038 magnetization augmentation part 35.2023923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.2911 0.9747 1.1142 1.1142 free energy = -0.675749654823E+03 energy without entropy= -0.675749654823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1556534E-04 (-0.2424053E-04) number of electron 560.0000038 magnetization augmentation part 35.2010676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.6558 1.0379 1.0379 1.1624 1.1624 free energy = -0.675749670388E+03 energy without entropy= -0.675749670388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.2334527E-05 (-0.3305703E-05) number of electron 560.0000038 magnetization augmentation part 35.2010676 magnetization free energy = -0.675749672723E+03 energy without entropy= -0.675749672723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3414 2 -35.3414 3 -35.0259 4 -35.0259 5 -35.0059 6 -35.0059 7 -35.0059 8 -35.0059 9 -39.2673 10 -39.4381 11 -38.9993 12 -38.9993 13 -38.7622 14 -38.7622 15 -38.7622 16 -38.7622 17 -94.9668 18 -94.9668 19 -94.9668 20 -94.9668 21 -94.7610 22 -94.7610 23 -94.7610 24 -94.7610 25 -93.8419 26 -93.8419 27 -93.5173 28 -93.5173 29 -93.3100 30 -93.3100 31 -93.3100 32 -93.3100 33 -74.3095 34 -74.3095 35 -74.3095 36 -74.3095 37 -74.4680 38 -74.4680 39 -74.4680 40 -74.4680 41 -74.4787 42 -74.4787 43 -74.4787 44 -74.4787 45 -74.5422 46 -74.5422 47 -74.5422 48 -74.5422 49 -74.4774 50 -74.4774 51 -74.4774 52 -74.4774 53 -74.4225 54 -74.4225 55 -74.4225 56 -74.4225 57 -74.4983 58 -74.4983 59 -74.4983 60 -74.4983 61 -74.0405 62 -74.0405 63 -74.0405 64 -74.0405 65 -76.0730 66 -76.0730 67 -75.5316 68 -75.5316 69 -75.2114 70 -75.2114 71 -75.2114 72 -75.2114 73 -74.8087 74 -74.8087 75 -74.8087 76 -74.8087 77 -75.0297 78 -75.0297 79 -75.0297 80 -75.0297 81 -75.1426 82 -75.1426 83 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2.00000 264 -0.8953 2.00000 265 -0.8394 2.00000 266 -0.8312 2.00000 267 -0.8148 2.00000 268 -0.7967 2.00000 269 -0.7891 2.00000 270 -0.7872 2.00000 271 -0.7730 2.00000 272 -0.7403 2.00000 273 -0.7397 2.00000 274 -0.7323 2.00000 275 -0.6233 2.00000 276 -0.6209 2.00000 277 -0.6206 2.00000 278 -0.5888 2.00000 279 -0.5658 2.00000 280 -0.5416 2.00000 281 4.3347 0.00000 282 5.1666 0.00000 283 5.6261 0.00000 284 5.9644 0.00000 285 6.0178 0.00000 286 6.3197 0.00000 287 6.3547 0.00000 288 6.3894 0.00000 289 6.4402 0.00000 290 6.4993 0.00000 291 6.8825 0.00000 292 6.9156 0.00000 293 6.9249 0.00000 294 7.0708 0.00000 295 7.1116 0.00000 296 7.1653 0.00000 297 7.2734 0.00000 298 7.2905 0.00000 299 7.4134 0.00000 300 7.4245 0.00000 301 7.5142 0.00000 302 7.5485 0.00000 303 7.5592 0.00000 304 7.6395 0.00000 305 7.6481 0.00000 306 7.7175 0.00000 307 7.7777 0.00000 308 7.7903 0.00000 309 7.8102 0.00000 310 7.8177 0.00000 311 7.8904 0.00000 312 7.9349 0.00000 313 7.9433 0.00000 314 7.9653 0.00000 315 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2926619 Edisp (eV): -12.08002 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.70699 1133.70699 1133.70699 Ewald -4995.49850 -7845.61949 -7869.20544 -0.00000 0.00000 264.07598 Hartree 5961.36307 4027.37169 4286.95082 -0.00001 0.00002 226.69596 E(xc) -2507.33223 -2512.87685 -2513.39903 0.00009 0.00001 0.54429 Local -9138.03928 -4572.73176 -4840.00794 0.00131 -0.00002 -500.55386 n-local -686.21738 -690.42667 -696.13246 0.00226 -0.00198 0.03003 augment 152.97662 166.46397 167.16672 -0.00170 -0.00038 1.43943 Kinetic 10094.80925 10310.65423 10346.71337 0.06734 0.00458 7.67871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.98747 -13.15258 -14.12021 -0.00000 0.00000 0.02912 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8296957865 eV energy without entropy= -687.8296957865 energy(sigma->0) = -687.82969579 d Force = 0.2879083E-01[ 0.466E-02, 0.529E-01] d Energy = 0.2472707E-01 0.406E-02 d Force = 0.1613106E+02[ 0.160E+02, 0.162E+02] d Ewald = 0.3258951E+02-0.165E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1860820E-01 (-0.3900222E+00) number of electron 560.0000043 magnetization augmentation part 35.1755211 magnetization free energy = -0.675768278592E+03 energy without entropy= -0.675768278592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3447955E-02 (-0.9250665E-02) number of electron 560.0000043 magnetization augmentation part 35.2018547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 0.9367 free energy = -0.675771726547E+03 energy without entropy= -0.675771726547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1145979E-02 (-0.3697025E-03) number of electron 560.0000043 magnetization augmentation part 35.2057926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 1.2267 1.2267 free energy = -0.675770580568E+03 energy without entropy= -0.675770580568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3199241E-03 (-0.1731603E-03) number of electron 560.0000043 magnetization augmentation part 35.2040322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 1.9897 0.9913 0.9913 free energy = -0.675770260644E+03 energy without entropy= -0.675770260644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.2637082E-04 (-0.2800048E-04) number of electron 560.0000043 magnetization augmentation part 35.2021440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.3170 1.0680 1.0680 0.9156 free energy = -0.675770234273E+03 energy without entropy= -0.675770234273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8505122E-05 (-0.7690722E-05) number of electron 560.0000043 magnetization augmentation part 35.2021440 magnetization free energy = -0.675770242778E+03 energy without entropy= -0.675770242778E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3397 2 -35.3397 3 -35.0184 4 -35.0184 5 -35.0077 6 -35.0077 7 -35.0077 8 -35.0077 9 -39.2723 10 -39.4142 11 -38.9887 12 -38.9887 13 -38.7596 14 -38.7596 15 -38.7596 16 -38.7596 17 -94.9671 18 -94.9671 19 -94.9671 20 -94.9671 21 -94.7661 22 -94.7661 23 -94.7661 24 -94.7661 25 -93.8345 26 -93.8345 27 -93.5082 28 -93.5082 29 -93.3043 30 -93.3043 31 -93.3043 32 -93.3043 33 -74.3065 34 -74.3065 35 -74.3065 36 -74.3065 37 -74.4327 38 -74.4327 39 -74.4327 40 -74.4327 41 -74.4875 42 -74.4875 43 -74.4875 44 -74.4875 45 -74.5527 46 -74.5527 47 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----------------------------------------------------------------------------------------------- 0.103E-09 -.386E-10 -.358E-09 -.906E-13 -.116E-12 -.227E-12 0.452E-14 -.711E-14 0.533E-14 -.177E-10 0.123E-11 0.371E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19107 -0.00000 4.02209 0.029586 0.000000 0.016839 5.49151 -0.00000 5.46895 -0.029586 0.000000 -0.016839 3.05342 -0.00000 8.84594 0.000153 0.000000 -0.030235 15.62916 -0.00000 0.64510 -0.000153 0.000000 0.030235 22.56930 5.08778 8.04261 -0.012739 0.001992 0.040878 15.56085 5.08778 1.51781 0.012739 0.001992 -0.040878 5.83706 3.21621 1.48312 0.012739 -0.001992 -0.040878 12.84552 3.21621 8.00792 -0.012739 -0.001992 0.040878 9.34129 -0.00000 4.74552 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.47940 4.15200 4.72817 0.000000 0.000000 0.000000 14.20318 4.15200 4.76287 0.000000 0.000000 0.000000 19.24375 4.14934 2.38959 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0.044016 12.44728 4.97817 2.78291 -0.074697 0.029341 -0.044016 12.87937 -0.00000 7.61411 0.088907 0.000000 -0.024970 5.80321 -0.00000 1.87693 -0.088907 0.000000 0.024970 11.99130 -0.00000 8.94752 0.024885 0.000000 0.063736 6.69128 -0.00000 0.54352 -0.024885 0.000000 -0.063736 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8633693163 eV energy without entropy= -687.8633693163 energy(sigma->0) = -687.86336932 d Force = 0.3505275E-01[ 0.275E-01, 0.426E-01] d Energy = 0.3367353E-01 0.138E-02 d Force = 0.5743089E+01[ 0.576E+01, 0.573E+01] d Ewald = 0.1033586E+02-0.459E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033674 1 .order -0.033696 -0.041513 -0.025878 (g-gl).g = 0.218E+00 g.g = 0.221E+00 gl.gl = 0.161E+00 g(Force) = 0.213E+00 g(Stress)= 0.817E-02 ortho =-0.105E-02 gamma = 1.35097 trial = 0.18925 opt step = 0.50248 (harmonic = 0.50248) maximal distance =0.02923353 next E = -687.884808 (d E = -0.05511) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5414261E-02 (-0.1067042E+01) number of electron 560.0000053 magnetization augmentation part 35.1603838 magnetization free energy = -0.675764820012E+03 energy without entropy= -0.675764820012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.9268573E-02 (-0.2526459E-01) number of electron 560.0000053 magnetization augmentation part 35.2040011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.675774088585E+03 energy without entropy= -0.675774088585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3105172E-02 (-0.1002300E-02) number of electron 560.0000053 magnetization augmentation part 35.2099827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 1.2276 1.2276 free energy = -0.675770983412E+03 energy without entropy= -0.675770983412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8966148E-03 (-0.4749011E-03) number of electron 560.0000053 magnetization augmentation part 35.2067452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 1.9741 0.9903 0.9903 free energy = -0.675770086797E+03 energy without entropy= -0.675770086797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.8304943E-04 (-0.7589313E-04) number of electron 560.0000053 magnetization augmentation part 35.2035847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.3229 1.0685 1.0685 0.9197 free energy = -0.675770003748E+03 energy without entropy= -0.675770003748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1816602E-04 (-0.2205983E-04) number of electron 560.0000053 magnetization augmentation part 35.2034592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.5336 1.6215 0.9889 0.9521 0.9521 free energy = -0.675770021914E+03 energy without entropy= -0.675770021914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3735062E-05 (-0.2996281E-05) number of electron 560.0000053 magnetization augmentation part 35.2034592 magnetization free energy = -0.675770018179E+03 energy without entropy= -0.675770018179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3393 2 -35.3393 3 -35.0045 4 -35.0045 5 -35.0117 6 -35.0117 7 -35.0117 8 -35.0117 9 -39.2833 10 -39.3687 11 -38.9736 12 -38.9736 13 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0.089495 3.65062 2.12840 3.12794 0.008569 -0.019048 0.020288 15.01648 2.12840 6.34484 -0.008569 -0.019048 -0.020288 24.73431 6.17954 6.37533 -0.008569 0.019048 -0.020288 13.36845 6.17954 3.15843 0.008569 0.019048 0.020288 22.15391 3.32413 2.80260 -0.026452 -0.044285 0.000058 15.94885 3.32413 6.73116 0.026452 -0.044285 -0.000058 6.23102 4.98382 6.70067 0.026452 0.044285 -0.000058 12.43609 4.98382 2.77211 -0.026452 0.044285 0.000058 12.87130 -0.00000 7.60095 0.153059 -0.000000 -0.037070 5.79581 -0.00000 1.87182 -0.153059 -0.000000 0.037070 11.98789 -0.00000 8.93594 0.022100 -0.000000 0.065329 6.67922 -0.00000 0.53683 -0.022100 -0.000000 -0.065329 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8847671606 eV energy without entropy= -687.8847671606 energy(sigma->0) = -687.88476716 d Force = 0.2492870E-01[ 0.436E-02, 0.455E-01] d Energy = 0.2139784E-01 0.353E-02 d Force = 0.9567753E+01[ 0.961E+01, 0.953E+01] d Ewald = 0.1717422E+02-0.761E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2529255E-01 (-0.2795121E+00) number of electron 560.0000054 magnetization augmentation part 35.2098673 magnetization free energy = -0.675795314465E+03 energy without entropy= -0.675795314465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4294436E-02 (-0.6235737E-02) number of electron 560.0000054 magnetization augmentation part 35.1984393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 1.0212 free energy = -0.675799608901E+03 energy without entropy= -0.675799608901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7801011E-03 (-0.1660286E-03) number of electron 560.0000054 magnetization augmentation part 35.1993095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 1.0323 1.9054 free energy = -0.675798828800E+03 energy without entropy= -0.675798828800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1685965E-03 (-0.1285980E-03) number of electron 560.0000054 magnetization augmentation part 35.2016460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 2.2071 1.0174 1.0174 free energy = -0.675798660204E+03 energy without entropy= -0.675798660204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1384734E-04 (-0.2225634E-04) number of electron 560.0000054 magnetization augmentation part 35.2016016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 2.4166 0.8887 1.1339 1.1339 free energy = -0.675798646356E+03 energy without entropy= -0.675798646356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4189977E-05 (-0.4378899E-05) number of electron 560.0000054 magnetization augmentation part 35.2016016 magnetization free energy = -0.675798642166E+03 energy without entropy= -0.675798642166E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18442 -0.00000 4.01279 0.034536 0.000000 0.003640 5.48138 -0.00000 5.45454 -0.034536 0.000000 -0.003640 3.04556 -0.00000 8.82997 -0.002785 0.000000 -0.027474 15.62024 -0.00000 0.63737 0.002785 0.000000 0.027474 22.54697 5.09206 8.02315 -0.008898 0.007359 0.029169 15.55531 5.09206 1.50083 0.008898 0.007359 -0.029169 5.83706 3.21941 1.47251 0.008898 -0.007359 -0.029169 12.82873 3.21941 7.99483 -0.008898 -0.007359 0.029169 9.33290 -0.00000 4.73367 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47378 4.15574 4.71951 -0.000000 0.000000 0.000000 14.19202 4.15574 4.74783 -0.000000 0.000000 0.000000 19.22853 4.14905 2.37603 0.000357 -0.087342 0.069156 18.87374 4.14905 7.14795 -0.000357 -0.087342 -0.069156 9.15550 4.16243 7.11963 -0.000357 0.087342 -0.069156 9.51029 4.16243 2.34771 0.000357 0.087342 0.069156 20.93237 5.54123 4.92545 -0.073837 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0.023243 6.67588 -0.00000 0.53312 -0.014711 0.000000 -0.023243 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9097267667 eV energy without entropy= -687.9097267667 energy(sigma->0) = -687.90972677 d Force = 0.2396743E-01[ 0.188E-01, 0.291E-01] d Energy = 0.2495961E-01-0.992E-03 d Force =-0.3214302E+01[-0.324E+01,-0.319E+01] d Ewald =-0.5836036E+01 0.262E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024960 1 .order -0.024913 -0.030037 -0.019790 (g-gl).g = 0.115E+00 g.g = 0.119E+00 gl.gl = 0.221E+00 g(Force) = 0.108E+00 g(Stress)= 0.104E-01 ortho = 0.982E-03 gamma = 0.51900 trial = 0.25189 opt step = 0.73836 (harmonic = 0.73836) maximal distance =0.02369161 next E = -687.928790 (d E = -0.04402) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1416576E-01 (-0.1041291E+01) number of electron 560.0000048 magnetization augmentation part 35.2146916 magnetization free energy = -0.675812812114E+03 energy without entropy= -0.675812812114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1589596E-01 (-0.2304602E-01) number of electron 560.0000048 magnetization augmentation part 35.1935062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 1.0269 free energy = -0.675828708070E+03 energy without entropy= -0.675828708070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2919281E-02 (-0.6247593E-03) number of electron 560.0000048 magnetization augmentation part 35.1945570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 1.0331 1.9122 free energy = -0.675825788789E+03 energy without entropy= -0.675825788789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6335037E-03 (-0.4703549E-03) number of electron 560.0000048 magnetization augmentation part 35.1987036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.2091 1.0174 1.0174 free energy = -0.675825155285E+03 energy without entropy= -0.675825155285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4530429E-04 (-0.8343744E-04) number of electron 560.0000048 magnetization augmentation part 35.1989064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.4090 0.8876 1.1328 1.1328 free energy = -0.675825109981E+03 energy without entropy= -0.675825109981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1538506E-04 (-0.1625812E-04) number of electron 560.0000048 magnetization augmentation part 35.1986374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 2.5769 1.1674 1.1674 1.0444 1.0444 free energy = -0.675825094596E+03 energy without entropy= -0.675825094596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1795440E-04 (-0.1862285E-05) number of electron 560.0000048 magnetization augmentation part 35.1988323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 2.6955 1.8498 1.1741 0.9322 1.0338 1.0338 free energy = -0.675825076642E+03 energy without entropy= -0.675825076642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5284317E-05 (-0.1396461E-05) number of electron 560.0000048 magnetization augmentation part 35.1988323 magnetization free energy = -0.675825071357E+03 energy without entropy= -0.675825071357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3434 2 -35.3434 3 -35.0196 4 -35.0196 5 -35.0036 6 -35.0036 7 -35.0036 8 -35.0036 9 -39.2901 10 -39.4716 11 -38.9748 12 -38.9748 13 -38.8115 14 -38.8115 15 -38.8115 16 -38.8115 17 -94.9608 18 -94.9608 19 -94.9608 20 -94.9608 21 -94.7954 22 -94.7954 23 -94.7954 24 -94.7954 25 -93.8230 26 -93.8230 27 -93.5024 28 -93.5024 29 -93.3006 30 -93.3006 31 -93.3006 32 -93.3006 33 -74.3299 34 -74.3299 35 -74.3299 36 -74.3299 37 -74.4117 38 -74.4117 39 -74.4117 40 -74.4117 41 -74.4679 42 -74.4679 43 -74.4679 44 -74.4679 45 -74.5668 46 -74.5668 47 -74.5668 48 -74.5668 49 -74.4659 50 -74.4659 51 -74.4659 52 -74.4659 53 -74.5064 54 -74.5064 55 -74.5064 56 -74.5064 57 -74.5429 58 -74.5429 59 -74.5429 60 -74.5429 61 -74.0867 62 -74.0867 63 -74.0867 64 -74.0867 65 -76.0253 66 -76.0253 67 -75.5419 68 -75.5419 69 -75.1914 70 -75.1914 71 -75.1914 72 -75.1914 73 -74.7388 74 -74.7388 75 -74.7388 76 -74.7388 77 -75.0726 78 -75.0726 79 -75.0726 80 -75.0726 81 -75.1197 82 -75.1197 83 -75.1197 84 -75.1197 85 -75.2636 86 -75.2636 87 -39.2273 88 -39.2273 89 -39.9223 90 -39.9223 91 -38.2204 92 -38.2204 93 -39.7712 94 -39.7712 95 -38.2900 96 -38.2900 97 -38.2900 98 -38.2900 99 -38.7943 100 -38.7942 101 -38.7943 102 -38.7942 103 -38.0102 104 -38.0102 105 -38.0102 106 -38.0102 107 -38.6515 108 -38.6514 109 -38.6515 110 -38.6514 111 -38.7596 112 -38.7595 113 -38.7596 114 -38.7595 115 -38.8923 116 -38.8923 117 -38.8923 118 -38.8923 119 -38.6964 120 -38.6963 121 -38.6964 122 -38.6963 123 -38.3544 124 -38.3543 125 -38.3544 126 -38.3543 127 -38.6669 128 -38.6669 129 -38.8697 130 -38.8697 E-fermi : -0.2738 XC(G=0): -8.5540 alpha+bet : -7.7427 Fermi energy: -0.2737519452 k-point 1 : 0.0000 0.0000 0.0000 band 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2.00000 99 -9.0693 2.00000 100 -8.9930 2.00000 101 -8.8561 2.00000 102 -8.8008 2.00000 103 -8.5972 2.00000 104 -8.5740 2.00000 105 -8.3930 2.00000 106 -8.3651 2.00000 107 -7.9224 2.00000 108 -7.8558 2.00000 109 -7.8472 2.00000 110 -7.8360 2.00000 111 -7.7512 2.00000 112 -7.7360 2.00000 113 -7.7303 2.00000 114 -7.6830 2.00000 115 -7.6214 2.00000 116 -7.6125 2.00000 117 -7.5906 2.00000 118 -7.5887 2.00000 119 -7.5545 2.00000 120 -7.5458 2.00000 121 -7.4576 2.00000 122 -7.4123 2.00000 123 -7.3697 2.00000 124 -7.3272 2.00000 125 -7.0792 2.00000 126 -7.0545 2.00000 127 -7.0043 2.00000 128 -7.0033 2.00000 129 -6.7569 2.00000 130 -6.7302 2.00000 131 -6.7150 2.00000 132 -6.7102 2.00000 133 -6.6139 2.00000 134 -6.6116 2.00000 135 -6.5734 2.00000 136 -6.5049 2.00000 137 -6.4986 2.00000 138 -6.4630 2.00000 139 -6.3367 2.00000 140 -6.3213 2.00000 141 -6.3022 2.00000 142 -6.2734 2.00000 143 -6.2111 2.00000 144 -6.2100 2.00000 145 -6.0814 2.00000 146 -6.0399 2.00000 147 -5.8666 2.00000 148 -5.8316 2.00000 149 -5.6284 2.00000 150 -5.6199 2.00000 151 -5.4694 2.00000 152 -5.4001 2.00000 153 -5.3901 2.00000 154 -5.3845 2.00000 155 -5.0169 2.00000 156 -5.0157 2.00000 157 -4.8989 2.00000 158 -4.8374 2.00000 159 -4.7555 2.00000 160 -4.6411 2.00000 161 -4.6073 2.00000 162 -4.5549 2.00000 163 -4.5329 2.00000 164 -4.3611 2.00000 165 -4.3338 2.00000 166 -4.2779 2.00000 167 -4.1555 2.00000 168 -4.0922 2.00000 169 -4.0049 2.00000 170 -3.8485 2.00000 171 -3.6927 2.00000 172 -3.6563 2.00000 173 -3.6211 2.00000 174 -3.6147 2.00000 175 -3.5570 2.00000 176 -3.5436 2.00000 177 -3.5051 2.00000 178 -3.4945 2.00000 179 -3.4486 2.00000 180 -3.4411 2.00000 181 -3.3427 2.00000 182 -3.3236 2.00000 183 -3.2903 2.00000 184 -3.2773 2.00000 185 -3.2418 2.00000 186 -3.2377 2.00000 187 -3.2080 2.00000 188 -3.2019 2.00000 189 -3.1551 2.00000 190 -3.1453 2.00000 191 -3.0785 2.00000 192 -3.0578 2.00000 193 -3.0343 2.00000 194 -3.0290 2.00000 195 -2.9916 2.00000 196 -2.9735 2.00000 197 -2.9733 2.00000 198 -2.9307 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2.00000 249 -1.1257 2.00000 250 -1.1139 2.00000 251 -1.1095 2.00000 252 -1.0987 2.00000 253 -1.0809 2.00000 254 -1.0740 2.00000 255 -1.0244 2.00000 256 -1.0230 2.00000 257 -0.9868 2.00000 258 -0.9716 2.00000 259 -0.9693 2.00000 260 -0.9566 2.00000 261 -0.9380 2.00000 262 -0.9045 2.00000 263 -0.8802 2.00000 264 -0.8575 2.00000 265 -0.8444 2.00000 266 -0.8423 2.00000 267 -0.8275 2.00000 268 -0.8240 2.00000 269 -0.8060 2.00000 270 -0.7887 2.00000 271 -0.7736 2.00000 272 -0.7723 2.00000 273 -0.7459 2.00000 274 -0.7457 2.00000 275 -0.6842 2.00000 276 -0.6357 2.00000 277 -0.6319 2.00000 278 -0.6031 2.00000 279 -0.5739 2.00000 280 -0.5739 2.00000 281 4.6955 0.00000 282 4.8218 0.00000 283 5.7238 0.00000 284 5.8716 0.00000 285 6.0806 0.00000 286 6.2249 0.00000 287 6.3464 0.00000 288 6.4813 0.00000 289 6.5600 0.00000 290 6.7905 0.00000 291 6.8102 0.00000 292 6.9008 0.00000 293 7.0601 0.00000 294 7.0758 0.00000 295 7.1882 0.00000 296 7.1993 0.00000 297 7.2250 0.00000 298 7.3657 0.00000 299 7.4148 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0.647E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18637 -0.00000 4.00854 0.028752 -0.000000 -0.001407 5.47690 -0.00000 5.44829 -0.028752 0.000000 0.001407 3.04169 -0.00000 8.82403 0.005367 0.000000 -0.021056 15.62158 -0.00000 0.63280 -0.005367 0.000000 0.021056 22.54278 5.09618 8.01474 -0.005175 0.008807 0.021710 15.55857 5.09618 1.49034 0.005175 0.008807 -0.021710 5.83953 3.22211 1.46622 0.005175 -0.008807 -0.021710 12.82374 3.22211 7.99061 -0.005175 -0.008807 0.021710 9.33163 -0.00000 4.72842 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.47212 4.15914 4.71635 0.000000 0.000000 0.000000 14.19115 4.15914 4.74048 0.000000 0.000000 0.000000 19.22753 4.14780 2.36952 0.003492 0.021782 0.047829 18.87381 4.14780 7.13556 -0.003492 0.021782 -0.047829 9.15477 4.17049 7.11143 -0.003492 -0.021782 -0.047829 9.50850 4.17049 2.34540 0.003492 -0.021782 0.047829 20.93381 5.54847 4.91351 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0.000137 0.000000 -0.057827 6.66945 -0.00000 0.52596 -0.000137 0.000000 0.057827 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9290463827 eV energy without entropy= -687.9290463827 energy(sigma->0) = -687.92904638 d Force = 0.1732664E-01[-0.169E-02, 0.363E-01] d Energy = 0.1931962E-01-0.199E-02 d Force =-0.6330521E+01[-0.641E+01,-0.625E+01] d Ewald =-0.1138388E+02 0.505E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3264778E-01 (-0.2435936E+00) number of electron 560.0000040 magnetization augmentation part 35.2188610 magnetization free energy = -0.675857724418E+03 energy without entropy= -0.675857724418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1611387E-02 (-0.5663122E-02) number of electron 560.0000040 magnetization augmentation part 35.1920029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 1.0800 free energy = -0.675859335806E+03 energy without entropy= -0.675859335806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7768944E-03 (-0.1918933E-03) number of electron 560.0000040 magnetization augmentation part 35.1887817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 1.0893 1.6985 free energy = -0.675858558911E+03 energy without entropy= -0.675858558911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1312050E-03 (-0.9079417E-04) number of electron 560.0000040 magnetization augmentation part 35.1942669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.0484 1.0319 1.0319 free energy = -0.675858427706E+03 energy without entropy= -0.675858427706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.9329546E-05 (-0.1039834E-04) number of electron 560.0000040 magnetization augmentation part 35.1940893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.2981 0.9664 1.1406 1.1406 free energy = -0.675858418377E+03 energy without entropy= -0.675858418377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.4184243E-05 (-0.2376971E-05) number of electron 560.0000040 magnetization augmentation part 35.1940893 magnetization free energy = -0.675858414192E+03 energy without entropy= -0.675858414192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3463 2 -35.3463 3 -35.0306 4 -35.0306 5 -35.0137 6 -35.0137 7 -35.0137 8 -35.0137 9 -39.2955 10 -39.4955 11 -38.9885 12 -38.9885 13 -38.8305 14 -38.8305 15 -38.8305 16 -38.8305 17 -94.9648 18 -94.9648 19 -94.9648 20 -94.9648 21 -94.8017 22 -94.8017 23 -94.8017 24 -94.8017 25 -93.8255 26 -93.8255 27 -93.4994 28 -93.4994 29 -93.3028 30 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-0.091594 -0.028081 10.78815 1.41301 4.43723 0.028821 -0.091594 0.028081 20.08318 1.41802 9.14529 -0.019247 -0.092233 0.003828 18.01846 1.41802 0.35175 0.019247 -0.092233 -0.003828 8.29873 6.90507 0.33010 0.019247 0.092233 -0.003828 10.36346 6.90507 9.12365 -0.019247 0.092233 0.003828 20.82928 3.03045 1.57331 0.057483 -0.011213 0.071350 17.27236 3.03045 7.92373 -0.057483 -0.011213 -0.071350 7.55264 5.29264 7.90208 -0.057483 0.011213 -0.071350 11.10955 5.29264 1.55167 0.057483 0.011213 0.071350 22.42431 5.57478 5.01361 -0.014458 0.068405 0.023333 15.67733 5.57478 4.48343 0.014458 0.068405 -0.023333 5.95760 2.74831 4.46178 0.014458 -0.068405 -0.023333 12.70459 2.74831 4.99197 -0.014458 -0.068405 0.023333 3.40192 2.71606 0.17875 -0.152820 0.017005 0.037178 15.26027 2.71606 9.27499 0.152820 0.017005 -0.037178 24.97999 5.60702 9.29664 0.152820 -0.017005 -0.037178 13.12165 5.60702 0.20040 -0.152820 -0.017005 0.037178 0.64747 -0.00000 2.13406 -0.085061 -0.000000 -0.014919 18.01472 -0.00000 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3.15199 -0.004893 -0.006494 0.010380 22.15121 3.32229 2.77829 0.026453 -0.063724 0.024607 15.95043 3.32229 6.71875 -0.026453 -0.063724 -0.024607 6.23071 5.00080 6.69710 -0.026453 0.063724 -0.024607 12.43148 5.00080 2.75664 0.026453 0.063724 0.024607 12.87817 -0.00000 7.58728 -0.099204 -0.000000 0.061492 5.78401 -0.00000 1.86647 0.099204 -0.000000 -0.061492 11.99553 -0.00000 8.93083 0.001161 -0.000000 -0.082875 6.66666 -0.00000 0.52292 -0.001161 -0.000000 0.082875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9522143394 eV energy without entropy= -687.9522143394 energy(sigma->0) = -687.95221434 d Force = 0.2039823E-01[ 0.169E-01, 0.238E-01] d Energy = 0.2316796E-01-0.277E-02 d Force =-0.2119992E+01[-0.213E+01,-0.211E+01] d Ewald =-0.8546775E+01 0.643E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023168 1 .order -0.023079 -0.026917 -0.019242 (g-gl).g = 0.155E+00 g.g = 0.154E+00 gl.gl = 0.119E+00 g(Force) = 0.142E+00 g(Stress)= 0.121E-01 ortho = 0.883E-03 gamma = 1.30259 trial = 0.17296 opt step = 0.53053 (harmonic = 0.60657) maximal distance =0.02370493 next E = -687.972887 (d E = -0.04384) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4176127E-01 (-0.1039764E+01) number of electron 560.0000022 magnetization augmentation part 35.2357435 magnetization free energy = -0.675900179648E+03 energy without entropy= -0.675900179648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6858532E-02 (-0.2393659E-01) number of electron 560.0000022 magnetization augmentation part 35.1805463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 1.0845 free energy = -0.675907038180E+03 energy without entropy= -0.675907038180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3325458E-02 (-0.8351343E-03) number of electron 560.0000022 magnetization augmentation part 35.1731497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 1.0942 1.6891 free energy = -0.675903712722E+03 energy without entropy= -0.675903712722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5363577E-03 (-0.3771099E-03) number of electron 560.0000022 magnetization augmentation part 35.1842280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.0558 1.0371 1.0371 free energy = -0.675903176364E+03 energy without entropy= -0.675903176364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1605192E-04 (-0.4380523E-04) number of electron 560.0000022 magnetization augmentation part 35.1843085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.3049 0.9597 1.1375 1.1375 free energy = -0.675903160312E+03 energy without entropy= -0.675903160312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4895555E-05 (-0.9597177E-05) number of electron 560.0000022 magnetization augmentation part 35.1843085 magnetization free energy = -0.675903155417E+03 energy without entropy= -0.675903155417E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3534 2 -35.3534 3 -35.0532 4 -35.0532 5 -35.0362 6 -35.0362 7 -35.0362 8 -35.0362 9 -39.3082 10 -39.5424 11 -39.0171 12 -39.0171 13 -38.8691 14 -38.8691 15 -38.8691 16 -38.8691 17 -94.9744 18 -94.9744 19 -94.9744 20 -94.9744 21 -94.8143 22 -94.8143 23 -94.8143 24 -94.8143 25 -93.8301 26 -93.8301 27 -93.4919 28 -93.4919 29 -93.3084 30 -93.3085 31 -93.3084 32 -93.3085 33 -74.3485 34 -74.3485 35 -74.3485 36 -74.3485 37 -74.4202 38 -74.4202 39 -74.4202 40 -74.4202 41 -74.5040 42 -74.5040 43 -74.5040 44 -74.5040 45 -74.5807 46 -74.5807 47 -74.5807 48 -74.5807 49 -74.4950 50 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E-fermi : -0.2827 XC(G=0): -8.5429 alpha+bet : -7.7231 Fermi energy: -0.2826791977 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0765 2.00000 2 -28.0765 2.00000 3 -27.7924 2.00000 4 -27.7921 2.00000 5 -27.7695 2.00000 6 -27.7692 2.00000 7 -27.7627 2.00000 8 -27.7626 2.00000 9 -23.4365 2.00000 10 -23.4272 2.00000 11 -23.3685 2.00000 12 -23.3660 2.00000 13 -23.2547 2.00000 14 -23.2483 2.00000 15 -23.1947 2.00000 16 -23.1894 2.00000 17 -20.7292 2.00000 18 -20.7195 2.00000 19 -20.3961 2.00000 20 -20.3804 2.00000 21 -19.9362 2.00000 22 -19.9335 2.00000 23 -19.9004 2.00000 24 -19.8733 2.00000 25 -19.8337 2.00000 26 -19.8317 2.00000 27 -19.8230 2.00000 28 -19.8180 2.00000 29 -19.7923 2.00000 30 -19.7672 2.00000 31 -19.7407 2.00000 32 -19.7388 2.00000 33 -19.7198 2.00000 34 -19.7114 2.00000 35 -19.5055 2.00000 36 -19.5043 2.00000 37 -19.4214 2.00000 38 -19.4137 2.00000 39 -19.2502 2.00000 40 -19.2164 2.00000 41 -19.1862 2.00000 42 -19.1812 2.00000 43 -19.1685 2.00000 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1.79771 1.32640 -0.005281 0.029623 0.034807 20.11945 3.81181 8.69037 0.010810 0.086390 -0.099976 17.98279 3.81181 0.79006 -0.010810 0.086390 0.099976 8.26165 4.52121 0.77354 -0.010810 -0.086390 0.099976 10.39831 4.52121 8.67384 0.010810 -0.086390 -0.099976 20.51182 4.53663 3.93933 -0.006896 -0.100988 -0.046864 17.59042 4.53663 5.54110 0.006896 -0.100988 0.046864 7.86927 3.79639 5.52457 0.006896 0.100988 0.046864 10.79068 3.79639 3.92280 -0.006896 0.100988 -0.046864 20.37683 5.28059 6.24689 0.012880 0.010619 0.045939 17.72541 5.28059 3.23354 -0.012880 0.010619 -0.045939 8.00426 3.05242 3.21702 -0.012880 -0.010619 -0.045939 10.65569 3.05242 6.23036 0.012880 -0.010619 0.045939 20.51195 6.92002 4.44702 -0.014652 0.074953 0.030179 17.59030 6.92002 5.03341 0.014652 0.074953 -0.030179 7.86915 1.41299 5.01688 0.014652 -0.074953 -0.030179 10.79080 1.41299 4.43050 -0.014652 -0.074953 0.030179 20.08252 1.41980 9.13930 -0.038432 -0.119182 -0.011228 18.01972 1.41980 0.34114 0.038432 -0.119182 0.011228 8.29858 6.91322 0.32461 0.038432 0.119182 0.011228 10.36138 6.91322 9.12277 -0.038432 0.119182 -0.011228 20.83560 3.03145 1.56479 0.053953 -0.008680 -0.000915 17.26664 3.03145 7.91564 -0.053953 -0.008680 0.000915 7.54550 5.30156 7.89911 -0.053953 0.008680 0.000915 11.11446 5.30156 1.54826 0.053953 0.008680 -0.000915 22.42456 5.58498 5.00392 0.044544 0.036139 0.028577 15.67768 5.58498 4.47651 -0.044544 0.036139 -0.028577 5.95654 2.74803 4.45998 -0.044544 -0.036139 -0.028577 12.70341 2.74803 4.98739 0.044544 -0.036139 0.028577 3.40029 2.71754 0.17838 0.080620 0.007830 0.025820 15.25967 2.71754 9.26899 -0.080620 0.007830 -0.025820 24.98081 5.61548 9.28552 -0.080620 -0.007830 -0.025820 13.12143 5.61548 0.19491 0.080620 -0.007830 0.025820 0.64707 -0.00000 2.14070 -0.086950 0.000000 0.029165 18.01289 -0.00000 7.30668 0.086950 0.000000 -0.029165 9.62494 -0.00000 6.81725 0.121371 0.000000 0.101108 9.03501 -0.00000 2.63013 -0.121371 0.000000 -0.101108 3.61492 2.89468 6.15465 0.099821 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19.49498 6.54018 2.24373 0.130973 -0.060634 -0.066092 18.60726 6.54018 7.23670 -0.130973 -0.060634 0.066092 8.88611 1.79284 7.22017 -0.130973 0.060634 0.066092 9.77384 1.79284 2.22720 0.130973 0.060634 -0.066092 20.15170 1.84647 6.18088 0.028276 -0.023163 -0.030164 17.95054 1.84647 3.29956 -0.028276 -0.023163 0.030164 8.22939 6.48654 3.28303 -0.028276 0.023163 0.030164 10.43056 6.48654 6.16435 0.028276 0.023163 -0.030164 18.75214 1.79880 6.87065 0.088653 -0.086687 0.017546 19.35011 1.79880 2.60978 -0.088653 -0.086687 -0.017546 9.62896 6.53421 2.59325 -0.088653 0.086687 -0.017546 9.03099 6.53421 6.85413 0.088653 0.086687 0.017546 3.65347 2.13562 3.13281 -0.018867 0.051566 0.008178 15.00648 2.13562 6.31457 0.018867 0.051566 -0.008178 24.72763 6.19740 6.33110 0.018867 -0.051566 -0.008178 13.37462 6.19740 3.14934 -0.018867 -0.051566 0.008178 22.15162 3.32151 2.76652 -0.047061 -0.050546 -0.019912 15.95062 3.32151 6.71392 0.047061 -0.050546 0.019912 6.22948 5.01151 6.69739 0.047061 0.050546 0.019912 12.43048 5.01151 2.74999 -0.047061 0.050546 -0.019912 12.88029 -0.00000 7.58383 -0.114176 0.000000 0.075726 5.77966 -0.00000 1.86354 0.114176 0.000000 -0.075726 11.99906 -0.00000 8.93075 0.003194 0.000000 -0.134600 6.66089 -0.00000 0.51662 -0.003194 0.000000 0.134600 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9759123610 eV energy without entropy= -687.9759123610 energy(sigma->0) = -687.97591236 d Force = 0.2014335E-01[ 0.524E-02, 0.350E-01] d Energy = 0.2369802E-01-0.355E-02 d Force =-0.4473828E+01[-0.453E+01,-0.441E+01] d Ewald =-0.1774286E+02 0.133E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4928357E-02 (-0.4345877E-01) number of electron 560.0000019 magnetization augmentation part 35.1931236 magnetization free energy = -0.675908088670E+03 energy without entropy= -0.675908088670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3007332E-03 (-0.1019270E-02) number of electron 560.0000019 magnetization augmentation part 35.1819494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 1.0716 free energy = -0.675908389403E+03 energy without entropy= -0.675908389403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1336722E-03 (-0.3503695E-04) number of electron 560.0000019 magnetization augmentation part 35.1806989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 1.0944 1.7055 free energy = -0.675908255731E+03 energy without entropy= -0.675908255731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2662146E-04 (-0.1613895E-04) number of electron 560.0000019 magnetization augmentation part 35.1830649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.0850 1.0220 1.0220 free energy = -0.675908229109E+03 energy without entropy= -0.675908229109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.4194386E-05 (-0.1790309E-05) number of electron 560.0000019 magnetization augmentation part 35.1830649 magnetization free energy = -0.675908224915E+03 energy without entropy= -0.675908224915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3552 2 -35.3552 3 -35.0591 4 -35.0591 5 -35.0422 6 -35.0422 7 -35.0422 8 -35.0422 9 -39.3103 10 -39.5527 11 -39.0228 12 -39.0228 13 -38.8772 14 -38.8772 15 -38.8772 16 -38.8772 17 -94.9767 18 -94.9767 19 -94.9767 20 -94.9767 21 -94.8178 22 -94.8178 23 -94.8178 24 -94.8178 25 -93.8306 26 -93.8306 27 -93.4904 28 -93.4904 29 -93.3096 30 -93.3096 31 -93.3096 32 -93.3096 33 -74.3527 34 -74.3527 35 -74.3527 36 -74.3527 37 -74.4221 38 -74.4221 39 -74.4221 40 -74.4221 41 -74.5094 42 -74.5094 43 -74.5094 44 -74.5094 45 -74.5812 46 -74.5812 47 -74.5812 48 -74.5812 49 -74.4992 50 -74.4992 51 -74.4992 52 -74.4992 53 -74.4845 54 -74.4845 55 -74.4845 56 -74.4845 57 -74.5492 58 -74.5492 59 -74.5492 60 -74.5492 61 -74.1614 62 -74.1614 63 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-0.146035 6.65971 -0.00000 0.51534 -0.003485 0.000000 0.146035 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9766811196 eV energy without entropy= -687.9766811196 energy(sigma->0) = -687.97668112 d Force = 0.4529551E-03[-0.165E-03, 0.107E-02] d Energy = 0.7687586E-03-0.316E-03 d Force =-0.9278188E+00[-0.930E+00,-0.925E+00] d Ewald =-0.3635704E+01 0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3157051E-01 (-0.2936470E+00) number of electron 560.0000018 magnetization augmentation part 35.2088497 magnetization free energy = -0.675939799617E+03 energy without entropy= -0.675939799617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9415610E-03 (-0.7007217E-02) number of electron 560.0000018 magnetization augmentation part 35.1764457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 1.2041 free energy = -0.675940741178E+03 energy without entropy= -0.675940741178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1008037E-02 (-0.3239435E-03) number of electron 560.0000018 magnetization augmentation part 35.1671383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 1.1108 1.8322 free energy = -0.675939733141E+03 energy without entropy= -0.675939733141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1614763E-03 (-0.1052677E-03) number of electron 560.0000018 magnetization augmentation part 35.1756568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 2.2103 1.0806 1.0806 free energy = -0.675939571664E+03 energy without entropy= -0.675939571664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1645972E-04 (-0.1251098E-04) number of electron 560.0000018 magnetization augmentation part 35.1753674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 2.1573 1.2810 1.2810 0.9123 free energy = -0.675939555205E+03 energy without entropy= -0.675939555205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.9162228E-05 (-0.3230056E-05) number of electron 560.0000018 magnetization augmentation part 35.1753674 magnetization free energy = -0.675939546042E+03 energy without entropy= -0.675939546042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3590 2 -35.3590 3 -35.0601 4 -35.0601 5 -35.0460 6 -35.0460 7 -35.0460 8 -35.0460 9 -39.3269 10 -39.5615 11 -39.0382 12 -39.0382 13 -38.9065 14 -38.9065 15 -38.9065 16 -38.9065 17 -94.9930 18 -94.9930 19 -94.9930 20 -94.9930 21 -94.8313 22 -94.8313 23 -94.8313 24 -94.8313 25 -93.8231 26 -93.8231 27 -93.4922 28 -93.4922 29 -93.3021 30 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-0.029050 -0.000000 -0.022727 9.62451 -0.00000 6.81305 0.056856 -0.000000 0.122423 9.03788 -0.00000 2.63126 -0.056856 -0.000000 -0.122423 3.61318 2.89790 6.15711 0.048565 0.047222 0.052485 15.04921 2.89790 3.28721 -0.048565 0.047222 -0.052485 24.77336 5.44149 3.30031 -0.048565 -0.047222 -0.052485 13.33733 5.44149 6.17022 0.048565 -0.047222 0.052485 19.79643 5.95468 1.51782 -0.015871 -0.078961 0.131053 18.31425 5.95468 7.95271 0.015871 -0.078961 -0.131053 8.59010 2.38471 7.93960 0.015871 0.078961 -0.131053 10.07229 2.38471 1.50471 -0.015871 0.078961 0.131053 19.30443 2.33456 6.26141 -0.003986 -0.093384 0.061140 18.80625 2.33456 3.20912 0.003986 -0.093384 -0.061140 9.08210 6.00483 3.19601 0.003986 0.093384 -0.061140 9.58029 6.00483 6.24830 -0.003986 0.093384 0.061140 3.54166 3.11399 3.22415 0.044683 -0.001547 0.012419 15.12073 3.11399 6.22016 -0.044683 -0.001547 -0.012419 24.84487 5.22540 6.23327 -0.044683 0.001547 -0.012419 13.26581 5.22540 3.23726 0.044683 0.001547 0.012419 11.95809 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0.062926 -0.016054 17.32899 6.06283 8.02491 0.019966 0.062926 0.016054 7.60484 2.27656 8.01180 0.019966 -0.062926 0.016054 11.05755 2.27656 1.43251 -0.019966 -0.062926 -0.016054 19.50783 6.54561 2.24684 0.100819 -0.025573 -0.017859 18.60285 6.54561 7.22369 -0.100819 -0.025573 0.017859 8.87871 1.79378 7.21058 -0.100819 0.025573 0.017859 9.78368 1.79378 2.23373 0.100819 0.025573 -0.017859 20.15412 1.85019 6.17697 -0.027284 0.008331 -0.033063 17.95656 1.85019 3.29356 0.027284 0.008331 0.033063 8.23241 6.48921 3.28045 0.027284 -0.008331 0.033063 10.42998 6.48921 6.16386 -0.027284 -0.008331 -0.033063 18.76029 1.79600 6.87671 0.073281 -0.090455 0.021066 19.35039 1.79600 2.59382 -0.073281 -0.090455 -0.021066 9.62625 6.54340 2.58071 -0.073281 0.090455 -0.021066 9.03614 6.54340 6.86360 0.073281 0.090455 0.021066 3.65450 2.13810 3.13486 -0.012363 0.003124 0.001937 15.00789 2.13810 6.30946 0.012363 0.003124 -0.001937 24.73203 6.20130 6.32256 0.012363 -0.003124 -0.001937 13.37865 6.20130 3.14797 -0.012363 -0.003124 0.001937 22.15584 3.32041 2.75867 -0.003693 -0.058295 0.002143 15.95484 3.32041 6.71186 0.003693 -0.058295 -0.002143 6.23070 5.01898 6.69876 0.003693 0.058295 -0.002143 12.43169 5.01898 2.74556 -0.003693 0.058295 0.002143 12.88282 -0.00000 7.58346 -0.039799 -0.000000 0.058211 5.77957 -0.00000 1.86085 0.039799 -0.000000 -0.058211 12.00381 -0.00000 8.92992 0.014890 -0.000000 -0.066251 6.65858 -0.00000 0.51439 -0.014890 -0.000000 0.066251 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9949313765 eV energy without entropy= -687.9949313765 energy(sigma->0) = -687.99493138 d Force = 0.1748158E-01[ 0.116E-01, 0.234E-01] d Energy = 0.1825026E-01-0.769E-03 d Force = 0.2081052E+01[ 0.205E+01, 0.211E+01] d Ewald =-0.5887842E+01 0.797E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018250 1 .order -0.018239 -0.024496 -0.011981 (g-gl).g = 0.929E-01 g.g = 0.941E-01 gl.gl = 0.154E+00 g(Force) = 0.915E-01 g(Stress)= 0.263E-02 ortho = 0.693E-03 gamma = 0.60109 trial = 0.25908 opt step = 0.50710 (harmonic = 0.50710) maximal distance =0.01348410 next E = -688.000655 (d E = -0.02397) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1847912E-01 (-0.2688671E+00) number of electron 560.0000020 magnetization augmentation part 35.2008302 magnetization free energy = -0.675958034323E+03 energy without entropy= -0.675958034323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8105305E-03 (-0.6408109E-02) number of electron 560.0000020 magnetization augmentation part 35.1698742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 1.2069 free energy = -0.675958844854E+03 energy without entropy= -0.675958844854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9359554E-03 (-0.3017326E-03) number of electron 560.0000020 magnetization augmentation part 35.1609132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 1.1113 1.8269 free energy = -0.675957908899E+03 energy without entropy= -0.675957908899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1551336E-03 (-0.9656254E-04) number of electron 560.0000020 magnetization augmentation part 35.1691016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 2.2110 1.0780 1.0780 free energy = -0.675957753765E+03 energy without entropy= -0.675957753765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1708168E-04 (-0.1175030E-04) number of electron 560.0000020 magnetization augmentation part 35.1688625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.1517 0.9126 1.2825 1.2825 free energy = -0.675957736683E+03 energy without entropy= -0.675957736683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.9562224E-05 (-0.3035118E-05) number of electron 560.0000020 magnetization augmentation part 35.1688625 magnetization free energy = -0.675957727121E+03 energy without entropy= -0.675957727121E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3623 2 -35.3623 3 -35.0595 4 -35.0595 5 -35.0486 6 -35.0486 7 -35.0486 8 -35.0486 9 -39.3445 10 -39.5690 11 -39.0531 12 -39.0531 13 -38.9356 14 -38.9356 15 -38.9356 16 -38.9356 17 -95.0092 18 -95.0092 19 -95.0092 20 -95.0092 21 -94.8436 22 -94.8436 23 -94.8436 24 -94.8436 25 -93.8149 26 -93.8149 27 -93.4933 28 -93.4933 29 -93.2942 30 -93.2943 31 -93.2942 32 -93.2943 33 -74.3970 34 -74.3970 35 -74.3970 36 -74.3970 37 -74.4662 38 -74.4662 39 -74.4662 40 -74.4662 41 -74.5377 42 -74.5377 43 -74.5377 44 -74.5377 45 -74.6157 46 -74.6157 47 -74.6157 48 -74.6157 49 -74.5060 50 -74.5060 51 -74.5060 52 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XC(G=0): -8.5321 alpha+bet : -7.7039 Fermi energy: -0.3065804519 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0849 2.00000 2 -28.0849 2.00000 3 -27.7978 2.00000 4 -27.7975 2.00000 5 -27.7813 2.00000 6 -27.7809 2.00000 7 -27.7745 2.00000 8 -27.7744 2.00000 9 -23.4348 2.00000 10 -23.4253 2.00000 11 -23.3668 2.00000 12 -23.3641 2.00000 13 -23.2526 2.00000 14 -23.2463 2.00000 15 -23.1926 2.00000 16 -23.1874 2.00000 17 -20.7064 2.00000 18 -20.6969 2.00000 19 -20.4479 2.00000 20 -20.4321 2.00000 21 -19.9657 2.00000 22 -19.9629 2.00000 23 -19.9167 2.00000 24 -19.8931 2.00000 25 -19.8726 2.00000 26 -19.8648 2.00000 27 -19.8423 2.00000 28 -19.8415 2.00000 29 -19.8001 2.00000 30 -19.7777 2.00000 31 -19.7661 2.00000 32 -19.7642 2.00000 33 -19.7443 2.00000 34 -19.7352 2.00000 35 -19.5778 2.00000 36 -19.5736 2.00000 37 -19.4870 2.00000 38 -19.4770 2.00000 39 -19.2778 2.00000 40 -19.2378 2.00000 41 -19.2122 2.00000 42 -19.2074 2.00000 43 -19.1811 2.00000 44 -19.1782 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2.00000 195 -3.0395 2.00000 196 -2.9974 2.00000 197 -2.9636 2.00000 198 -2.9635 2.00000 199 -2.9272 2.00000 200 -2.9002 2.00000 201 -2.8665 2.00000 202 -2.7641 2.00000 203 -2.7450 2.00000 204 -2.7313 2.00000 205 -2.6979 2.00000 206 -2.6844 2.00000 207 -2.6536 2.00000 208 -2.5933 2.00000 209 -2.5477 2.00000 210 -2.5396 2.00000 211 -2.5211 2.00000 212 -2.4469 2.00000 213 -2.4243 2.00000 214 -2.4179 2.00000 215 -2.4008 2.00000 216 -2.4001 2.00000 217 -2.3963 2.00000 218 -2.2924 2.00000 219 -2.2457 2.00000 220 -2.1850 2.00000 221 -2.1556 2.00000 222 -2.1541 2.00000 223 -2.1452 2.00000 224 -1.9373 2.00000 225 -1.9256 2.00000 226 -1.9250 2.00000 227 -1.9136 2.00000 228 -1.8646 2.00000 229 -1.7750 2.00000 230 -1.7097 2.00000 231 -1.6993 2.00000 232 -1.6914 2.00000 233 -1.6792 2.00000 234 -1.6466 2.00000 235 -1.6132 2.00000 236 -1.6063 2.00000 237 -1.5502 2.00000 238 -1.5470 2.00000 239 -1.4287 2.00000 240 -1.4176 2.00000 241 -1.4136 2.00000 242 -1.3915 2.00000 243 -1.3290 2.00000 244 -1.2986 2.00000 245 -1.2884 2.00000 246 -1.2389 2.00000 247 -1.1908 2.00000 248 -1.1853 2.00000 249 -1.1665 2.00000 250 -1.1525 2.00000 251 -1.1306 2.00000 252 -1.1073 2.00000 253 -1.1023 2.00000 254 -1.0797 2.00000 255 -1.0579 2.00000 256 -1.0409 2.00000 257 -1.0093 2.00000 258 -0.9934 2.00000 259 -0.9932 2.00000 260 -0.9903 2.00000 261 -0.9784 2.00000 262 -0.9698 2.00000 263 -0.9477 2.00000 264 -0.9188 2.00000 265 -0.8743 2.00000 266 -0.8734 2.00000 267 -0.8614 2.00000 268 -0.8549 2.00000 269 -0.8380 2.00000 270 -0.8257 2.00000 271 -0.8128 2.00000 272 -0.8056 2.00000 273 -0.8035 2.00000 274 -0.7776 2.00000 275 -0.6864 2.00000 276 -0.6845 2.00000 277 -0.6842 2.00000 278 -0.6602 2.00000 279 -0.6003 2.00000 280 -0.5803 2.00000 281 4.3423 0.00000 282 5.2624 0.00000 283 5.6202 0.00000 284 5.9794 0.00000 285 6.0648 0.00000 286 6.2465 0.00000 287 6.3261 0.00000 288 6.4346 0.00000 289 6.4619 0.00000 290 6.4788 0.00000 291 6.8594 0.00000 292 6.8659 0.00000 293 6.8776 0.00000 294 7.0344 0.00000 295 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1887780E-01 (-0.1333796E+00) number of electron 560.0000023 magnetization augmentation part 35.1869543 magnetization free energy = -0.675976614479E+03 energy without entropy= -0.675976614479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8813393E-03 (-0.3196248E-02) number of electron 560.0000023 magnetization augmentation part 35.1674737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 1.1722 free energy = -0.675977495818E+03 energy without entropy= -0.675977495818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4455702E-03 (-0.1224053E-03) number of electron 560.0000023 magnetization augmentation part 35.1623393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 1.0968 1.8183 free energy = -0.675977050248E+03 energy without entropy= -0.675977050248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7386442E-04 (-0.4251092E-04) number of electron 560.0000023 magnetization augmentation part 35.1668586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2606 1.0733 1.0733 free energy = -0.675976976384E+03 energy without entropy= -0.675976976384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3845176E-05 (-0.5285922E-05) number of electron 560.0000023 magnetization augmentation part 35.1668586 magnetization free energy = -0.675976972538E+03 energy without entropy= -0.675976972538E+03 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-0.00000 8.92897 0.016318 -0.000000 0.003654 6.65697 -0.00000 0.51218 -0.016318 -0.000000 -0.003654 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0128564763 eV energy without entropy= -688.0128564763 energy(sigma->0) = -688.01285648 d Force = 0.1132829E-01[ 0.852E-02, 0.141E-01] d Energy = 0.1221679E-01-0.888E-03 d Force =-0.1886470E+01[-0.189E+01,-0.188E+01] d Ewald =-0.6341485E+01 0.446E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012217 1 .order -0.012170 -0.015096 -0.009244 (g-gl).g = 0.500E-01 g.g = 0.490E-01 gl.gl = 0.941E-01 g(Force) = 0.453E-01 g(Stress)= 0.374E-02 ortho =-0.186E-03 gamma = 0.53093 trial = 0.30868 opt step = 0.74537 (harmonic = 0.79631) maximal distance =0.01186589 next E = -688.019528 (d E = -0.01889) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1656365E-01 (-0.2666905E+00) number of electron 560.0000027 magnetization augmentation part 35.1913726 magnetization free energy = -0.675993540031E+03 energy without entropy= -0.675993540031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1778975E-02 (-0.6372384E-02) number of electron 560.0000027 magnetization augmentation part 35.1637891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 1.1734 free energy = -0.675995319006E+03 energy without entropy= -0.675995319006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.8916280E-03 (-0.2441076E-03) number of electron 560.0000027 magnetization augmentation part 35.1564912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 1.0946 1.8198 free energy = -0.675994427378E+03 energy without entropy= -0.675994427378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1443138E-03 (-0.8358828E-04) number of electron 560.0000027 magnetization augmentation part 35.1627797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.2683 1.0741 1.0741 free energy = -0.675994283064E+03 energy without entropy= -0.675994283064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3454617E-05 (-0.1052079E-04) number of electron 560.0000027 magnetization augmentation part 35.1625578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.2772 0.9008 1.2335 1.2335 free energy = -0.675994279610E+03 energy without entropy= -0.675994279610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4641799E-05 (-0.1519604E-05) number of electron 560.0000027 magnetization augmentation part 35.1625578 magnetization free energy = -0.675994274968E+03 energy without entropy= -0.675994274968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3775 2 -35.3775 3 -35.0851 4 -35.0851 5 -35.0597 6 -35.0597 7 -35.0597 8 -35.0597 9 -39.3632 10 -39.6125 11 -39.0804 12 -39.0804 13 -38.9433 14 -38.9433 15 -38.9433 16 -38.9433 17 -95.0203 18 -95.0203 19 -95.0203 20 -95.0203 21 -94.8573 22 -94.8573 23 -94.8573 24 -94.8573 25 -93.8164 26 -93.8164 27 -93.4903 28 -93.4903 29 -93.3068 30 -93.3068 31 -93.3068 32 -93.3068 33 -74.3873 34 -74.3873 35 -74.3873 36 -74.3873 37 -74.4886 38 -74.4886 39 -74.4886 40 -74.4886 41 -74.5149 42 -74.5149 43 -74.5149 44 -74.5149 45 -74.6273 46 -74.6273 47 -74.6273 48 -74.6273 49 -74.5431 50 -74.5431 51 -74.5431 52 -74.5431 53 -74.5270 54 -74.5270 55 -74.5270 56 -74.5270 57 -74.5845 58 -74.5845 59 -74.5845 60 -74.5845 61 -74.1691 62 -74.1691 63 -74.1691 64 -74.1691 65 -76.0175 66 -76.0175 67 -75.6384 68 -75.6384 69 -75.2628 70 -75.2628 71 -75.2628 72 -75.2628 73 -74.8084 74 -74.8084 75 -74.8084 76 -74.8084 77 -75.1269 78 -75.1269 79 -75.1269 80 -75.1269 81 -75.1309 82 -75.1309 83 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2910187 Edisp (eV): -12.02592 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.36185 1127.36185 1127.36185 Ewald -5010.60471 -7801.24213 -7851.92557 0.00000 -0.00000 317.22845 Hartree 5956.56591 4092.27771 4246.00633 0.00000 0.00002 263.25048 E(xc) -2506.59790 -2512.21303 -2512.18510 0.00009 0.00001 0.59809 Local -9120.62821 -4687.96580 -4788.72441 0.00128 -0.00003 -588.92691 n-local -686.02789 -691.38957 -696.83027 0.00161 -0.00106 -0.34470 augment 153.32591 166.82575 165.54588 -0.00104 -0.00028 1.31304 Kinetic 10101.19416 10315.76106 10324.37693 0.06571 0.00383 6.17664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96921 -13.12726 -14.06844 -0.00000 0.00000 0.15546 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0201913899 eV energy without entropy= -688.0201913899 energy(sigma->0) = -688.02019139 d Force = 0.6459001E-02[ 0.866E-03, 0.121E-01] d Energy = 0.7334914E-02-0.876E-03 d Force =-0.2696445E+01[-0.271E+01,-0.268E+01] d Ewald =-0.8998758E+01 0.630E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1404141E-01 (-0.1030313E+00) number of electron 560.0000028 magnetization augmentation part 35.1714224 magnetization free energy = -0.676008321024E+03 energy without entropy= -0.676008321024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1064276E-02 (-0.2259933E-02) number of electron 560.0000028 magnetization augmentation part 35.1608923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 1.0627 free energy = -0.676009385299E+03 energy without entropy= -0.676009385299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3611822E-03 (-0.6888840E-04) number of electron 560.0000028 magnetization augmentation part 35.1601845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 1.0617 1.8878 free energy = -0.676009024117E+03 energy without entropy= -0.676009024117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9515692E-04 (-0.4126845E-04) number of electron 560.0000028 magnetization augmentation part 35.1623896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.1812 1.0068 1.0068 free energy = -0.676008928960E+03 energy without entropy= -0.676008928960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5027730E-05 (-0.6365067E-05) number of electron 560.0000028 magnetization augmentation part 35.1623896 magnetization free energy = -0.676008923933E+03 energy without entropy= -0.676008923933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3805 2 -35.3805 3 -35.0891 4 -35.0891 5 -35.0653 6 -35.0653 7 -35.0653 8 -35.0653 9 -39.3636 10 -39.6129 11 -39.0812 12 -39.0812 13 -38.9485 14 -38.9485 15 -38.9485 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stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1532.17 direct lattice vectors reciprocal lattice vectors 19.472477096 0.000000000 0.005433677 0.051353324 -0.059934085 0.004339380 9.736238548 8.342498251 0.002716839 0.000000000 0.119868170 0.000000000 -0.796962002 0.000000000 9.431449431 -0.000029586 0.000000000 0.106025742 length of vectors 19.472477854 12.821529765 9.465061374 0.079044852 0.119868170 0.106025746 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.283E-05 0.534E+02 0.143E+03 0.107E-10 -.537E+02 0.113E+01 0.000E+00 0.235E+00 -.540E-02 0.997E-07 -.662E-02 0.145E+03 -.283E-05 -.534E+02 -.143E+03 -.101E-10 0.537E+02 -.113E+01 0.000E+00 -.235E+00 0.540E-02 -.997E-07 0.662E-02 -.146E+03 0.670E-07 0.654E+02 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2.13885 3.13952 0.011616 -0.001076 0.010888 15.01815 2.13885 6.29737 -0.011616 -0.001076 -0.010888 24.75439 6.20365 6.30008 -0.011616 0.001076 -0.010888 13.39360 6.20365 3.14223 0.011616 0.001076 0.010888 22.17884 3.31020 2.73758 -0.001671 -0.018366 -0.001986 15.96915 3.31020 6.70473 0.001671 -0.018366 0.001986 6.23291 5.03230 6.70202 0.001671 0.018366 0.001986 12.44261 5.03230 2.73487 -0.001671 0.018366 -0.001986 12.89386 -0.00000 7.58537 0.008834 -0.000000 0.013839 5.78165 -0.00000 1.85151 -0.008834 -0.000000 -0.013839 12.01900 -0.00000 8.92780 -0.009474 -0.000000 -0.019351 6.65652 -0.00000 0.50908 0.009474 -0.000000 0.019351 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0319002458 eV energy without entropy= -688.0319002458 energy(sigma->0) = -688.03190025 d Force = 0.1025990E-01[ 0.864E-02, 0.119E-01] d Energy = 0.1170886E-01-0.145E-02 d Force =-0.5679548E+01[-0.568E+01,-0.568E+01] d Ewald =-0.7524094E+01 0.184E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011709 1 .order -0.011691 -0.013394 -0.009987 (g-gl).g = 0.637E-01 g.g = 0.675E-01 gl.gl = 0.490E-01 g(Force) = 0.611E-01 g(Stress)= 0.638E-02 ortho = 0.332E-02 gamma = 1.29983 trial = 0.18654 opt step = 0.73327 (harmonic = 0.73327) maximal distance =0.01695606 next E = -688.046517 (d E = -0.02633) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1787996E-01 (-0.8832572E+00) number of electron 560.0000030 magnetization augmentation part 35.1874474 magnetization free energy = -0.676026808924E+03 energy without entropy= -0.676026808924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8984864E-02 (-0.1914857E-01) number of electron 560.0000030 magnetization augmentation part 35.1566129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 1.0722 free energy = -0.676035793788E+03 energy without entropy= -0.676035793788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3120416E-02 (-0.5978690E-03) number of electron 560.0000030 magnetization augmentation part 35.1535678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 1.0623 1.8800 free energy = -0.676032673372E+03 energy without entropy= -0.676032673372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7887790E-03 (-0.3407640E-03) number of electron 560.0000030 magnetization augmentation part 35.1596771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.1792 1.0121 1.0121 free energy = -0.676031884593E+03 energy without entropy= -0.676031884593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2366611E-04 (-0.5293048E-04) number of electron 560.0000030 magnetization augmentation part 35.1599527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 2.3494 0.8803 1.1618 1.1618 free energy = -0.676031860927E+03 energy without entropy= -0.676031860927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1884116E-04 (-0.1005880E-04) number of electron 560.0000030 magnetization augmentation part 35.1597252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 2.5016 1.4537 0.9989 1.0604 1.0604 free energy = -0.676031842086E+03 energy without entropy= -0.676031842086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.1428698E-04 (-0.1614158E-05) number of electron 560.0000030 magnetization augmentation part 35.1600979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 2.5216 2.0288 1.0732 1.0265 1.0164 1.0164 free energy = -0.676031827799E+03 energy without entropy= -0.676031827799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4685404E-05 (-0.9615507E-06) number of electron 560.0000030 magnetization augmentation part 35.1600979 magnetization free energy = -0.676031823113E+03 energy without entropy= -0.676031823113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0989 4 -35.0989 5 -35.0828 6 -35.0828 7 -35.0828 8 -35.0828 9 -39.3664 10 -39.6082 11 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0.078389 -0.054820 9.06620 6.56728 6.89649 0.034175 0.078389 0.054820 3.65956 2.13693 3.14144 0.032684 -0.017555 0.018768 15.02724 2.13693 6.28909 -0.032684 -0.017555 -0.018768 24.77273 6.20006 6.28514 -0.032684 0.017555 -0.018768 13.40506 6.20006 3.13750 0.032684 0.017555 0.018768 22.19783 3.30103 2.72408 -0.005593 0.014068 -0.003221 15.97996 3.30103 6.69856 0.005593 0.014068 0.003221 6.23447 5.03596 6.70251 0.005593 -0.014068 0.003221 12.45234 5.03596 2.72803 -0.005593 -0.014068 -0.003221 12.90360 -0.00000 7.58526 -0.063112 -0.000000 0.001659 5.78321 -0.00000 1.84527 0.063112 -0.000000 -0.001659 12.02945 -0.00000 8.92510 -0.046054 -0.000000 -0.058559 6.65736 -0.00000 0.50543 0.046054 -0.000000 0.058559 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0460350925 eV energy without entropy= -688.0460350925 energy(sigma->0) = -688.04603509 d Force = 0.1107244E-01[-0.318E-02, 0.253E-01] d Energy = 0.1413485E-01-0.306E-02 d Force =-0.1669267E+02[-0.167E+02,-0.167E+02] d Ewald =-0.2208965E+02 0.540E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9427129E-02 (-0.2123298E+00) number of electron 560.0000031 magnetization augmentation part 35.1691753 magnetization free energy = -0.676041254928E+03 energy without entropy= -0.676041254928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2447824E-02 (-0.4397100E-02) number of electron 560.0000031 magnetization augmentation part 35.1633991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 1.0978 free energy = -0.676043702752E+03 energy without entropy= -0.676043702752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7026097E-03 (-0.1557894E-03) number of electron 560.0000031 magnetization augmentation part 35.1646130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 1.0685 1.8434 free energy = -0.676043000143E+03 energy without entropy= -0.676043000143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1709591E-03 (-0.6924365E-04) number of electron 560.0000031 magnetization augmentation part 35.1658714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 2.2286 0.9829 0.9829 free energy = -0.676042829184E+03 energy without entropy= -0.676042829184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3842157E-05 (-0.9012785E-05) number of electron 560.0000031 magnetization augmentation part 35.1658714 magnetization free energy = -0.676042825341E+03 energy without entropy= -0.676042825341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3916 2 -35.3916 3 -35.1030 4 -35.1030 5 -35.0839 6 -35.0839 7 -35.0839 8 -35.0839 9 -39.3612 10 -39.6110 11 -39.0863 12 -39.0863 13 -38.9625 14 -38.9625 15 -38.9625 16 -38.9625 17 -95.0227 18 -95.0227 19 -95.0227 20 -95.0227 21 -94.8455 22 -94.8455 23 -94.8455 24 -94.8455 25 -93.8185 26 -93.8185 27 -93.4773 28 -93.4773 29 -93.3354 30 -93.3354 31 -93.3354 32 -93.3354 33 -74.4058 34 -74.4058 35 -74.4058 36 -74.4058 37 -74.4775 38 -74.4775 39 -74.4775 40 -74.4775 41 -74.5504 42 -74.5504 43 -74.5504 44 -74.5504 45 -74.6337 46 -74.6337 47 -74.6337 48 -74.6337 49 -74.5164 50 -74.5164 51 -74.5164 52 -74.5164 53 -74.5152 54 -74.5152 55 -74.5152 56 -74.5152 57 -74.5831 58 -74.5831 59 -74.5831 60 -74.5831 61 -74.1546 62 -74.1545 63 -74.1546 64 -74.1545 65 -75.9944 66 -75.9944 67 -75.6650 68 -75.6650 69 -75.2643 70 -75.2643 71 -75.2643 72 -75.2643 73 -74.8880 74 -74.8880 75 -74.8880 76 -74.8880 77 -75.0954 78 -75.0954 79 -75.0954 80 -75.0954 81 -75.1271 82 -75.1271 83 -75.1271 84 -75.1271 85 -75.2704 86 -75.2704 87 -39.1444 88 -39.1444 89 -39.8425 90 -39.8425 91 -38.4135 92 -38.4135 93 -39.7932 94 -39.7932 95 -38.3383 96 -38.3384 97 -38.3383 98 -38.3384 99 -38.9317 100 -38.9316 101 -38.9317 102 -38.9316 103 -38.1928 104 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6.28399 -0.042529 -0.050393 -0.017817 24.77901 6.19712 6.27629 -0.042529 0.050393 -0.017817 13.40976 6.19712 3.13458 0.042529 0.050393 0.017817 22.20511 3.29620 2.71625 0.003525 0.024375 0.002961 15.98366 3.29620 6.69461 -0.003525 0.024375 -0.002961 6.23444 5.03626 6.70231 -0.003525 -0.024375 -0.002961 12.45589 5.03626 2.72395 0.003525 -0.024375 0.002961 12.90611 -0.00000 7.58429 -0.039727 0.000000 -0.017742 5.78422 -0.00000 1.84197 0.039727 -0.000000 0.017742 12.03244 -0.00000 8.92230 -0.053781 0.000000 -0.031590 6.65789 -0.00000 0.50396 0.053781 -0.000000 0.031590 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0571245699 eV energy without entropy= -688.0571245699 energy(sigma->0) = -688.05712457 d Force = 0.9405083E-02[ 0.696E-02, 0.119E-01] d Energy = 0.1108948E-01-0.168E-02 d Force =-0.8567052E+01[-0.857E+01,-0.856E+01] d Ewald =-0.8931893E+01 0.365E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011089 1 .order -0.011108 -0.013690 -0.008525 (g-gl).g = 0.700E-01 g.g = 0.584E-01 gl.gl = 0.675E-01 g(Force) = 0.551E-01 g(Stress)= 0.329E-02 ortho =-0.166E-02 gamma = 1.03787 trial = 0.24164 opt step = 0.64043 (harmonic = 0.64043) maximal distance =0.01662122 next E = -688.064177 (d E = -0.01814) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2467265E-02 (-0.5778739E+00) number of electron 560.0000028 magnetization augmentation part 35.1798501 magnetization free energy = -0.676045296449E+03 energy without entropy= -0.676045296449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6720400E-02 (-0.1192984E-01) number of electron 560.0000028 magnetization augmentation part 35.1706797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 1.1015 free energy = -0.676052016848E+03 energy without entropy= -0.676052016848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1894312E-02 (-0.4198047E-03) number of electron 560.0000028 magnetization augmentation part 35.1724326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 1.0645 1.8605 free energy = -0.676050122536E+03 energy without entropy= -0.676050122536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4514577E-03 (-0.1856319E-03) number of electron 560.0000028 magnetization augmentation part 35.1744334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.2385 0.9849 0.9849 free energy = -0.676049671079E+03 energy without entropy= -0.676049671079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6144452E-05 (-0.2434324E-04) number of electron 560.0000028 magnetization augmentation part 35.1737787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.3891 1.1546 1.1546 0.8824 free energy = -0.676049664934E+03 energy without entropy= -0.676049664934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1272572E-05 (-0.6575140E-05) number of electron 560.0000028 magnetization augmentation part 35.1737787 magnetization free energy = -0.676049666207E+03 energy without entropy= -0.676049666207E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3979 2 -35.3979 3 -35.1113 4 -35.1113 5 -35.0855 6 -35.0855 7 -35.0855 8 -35.0855 9 -39.3493 10 -39.6151 11 -39.0970 12 -39.0970 13 -38.9568 14 -38.9568 15 -38.9568 16 -38.9568 17 -95.0203 18 -95.0203 19 -95.0203 20 -95.0203 21 -94.8381 22 -94.8381 23 -94.8381 24 -94.8381 25 -93.8251 26 -93.8251 27 -93.4836 28 -93.4836 29 -93.3358 30 -93.3358 31 -93.3358 32 -93.3358 33 -74.3767 34 -74.3767 35 -74.3767 36 -74.3767 37 -74.4752 38 -74.4752 39 -74.4752 40 -74.4752 41 -74.5333 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-38.3523 124 -38.3523 125 -38.3523 126 -38.3523 127 -38.7497 128 -38.7497 129 -38.9193 130 -38.9193 E-fermi : -0.3240 XC(G=0): -8.5154 alpha+bet : -7.6788 Fermi energy: -0.3240179266 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1198 2.00000 2 -28.1198 2.00000 3 -27.8472 2.00000 4 -27.8471 2.00000 5 -27.8165 2.00000 6 -27.8163 2.00000 7 -27.8096 2.00000 8 -27.8096 2.00000 9 -23.4712 2.00000 10 -23.4615 2.00000 11 -23.4057 2.00000 12 -23.4027 2.00000 13 -23.2577 2.00000 14 -23.2510 2.00000 15 -23.1988 2.00000 16 -23.1934 2.00000 17 -20.6966 2.00000 18 -20.6880 2.00000 19 -20.4817 2.00000 20 -20.4661 2.00000 21 -19.9840 2.00000 22 -19.9813 2.00000 23 -19.8917 2.00000 24 -19.8892 2.00000 25 -19.8501 2.00000 26 -19.8488 2.00000 27 -19.8464 2.00000 28 -19.8462 2.00000 29 -19.8342 2.00000 30 -19.8172 2.00000 31 -19.7749 2.00000 32 -19.7645 2.00000 33 -19.7468 2.00000 34 -19.7414 2.00000 35 -19.7104 2.00000 36 -19.7013 2.00000 37 -19.5981 2.00000 38 -19.5833 2.00000 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0.814E+01 -.336E-03 -.191E-07 -.290E-03 ----------------------------------------------------------------------------------------------- -.180E-09 -.858E-10 -.372E-09 -.147E-12 -.255E-12 0.142E-12 -.971E-14 0.120E-13 -.107E-13 0.205E-11 -.290E-11 -.321E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24121 -0.00000 3.97896 0.001614 0.000000 -0.005596 5.45494 -0.00000 5.44026 -0.001614 0.000000 0.005596 3.02094 -0.00000 8.83020 -0.018358 0.000000 0.000878 15.67520 -0.00000 0.58902 0.018358 0.000000 -0.000878 22.58808 5.10578 7.97430 0.021371 0.005594 -0.016217 15.61883 5.10578 1.41713 -0.021371 0.005594 0.016217 5.86345 3.21919 1.43103 -0.021371 -0.005594 0.016217 12.83269 3.21919 7.98820 0.021371 -0.005594 -0.016217 9.34807 -0.00000 4.70961 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47038 4.16248 4.71656 0.000000 0.000000 -0.000000 14.22576 4.16248 4.70266 0.000000 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6.23440 5.03675 6.70199 -0.018821 -0.041433 -0.013370 12.46175 5.03675 2.71724 0.018821 -0.041433 0.013370 12.91025 -0.00000 7.58270 -0.001852 0.000000 -0.049183 5.78589 -0.00000 1.83653 0.001852 0.000000 0.049183 12.03737 -0.00000 8.91768 -0.066589 0.000000 0.013179 6.65877 -0.00000 0.50154 0.066589 0.000000 -0.013179 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0640452350 eV energy without entropy= -688.0640452350 energy(sigma->0) = -688.06404523 d Force = 0.4821535E-02[-0.184E-02, 0.115E-01] d Energy = 0.6920665E-02-0.210E-02 d Force =-0.1415464E+02[-0.142E+02,-0.141E+02] d Ewald =-0.1474731E+02 0.593E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9085614E-02 (-0.2708790E+00) number of electron 560.0000026 magnetization augmentation part 35.1783239 magnetization free energy = -0.676058750549E+03 energy without entropy= -0.676058750549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3304198E-02 (-0.5619326E-02) number of electron 560.0000026 magnetization augmentation part 35.1773581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0552 1.0552 free energy = -0.676062054747E+03 energy without entropy= -0.676062054747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8990525E-03 (-0.1806812E-03) number of electron 560.0000026 magnetization augmentation part 35.1769560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 1.0488 1.9631 free energy = -0.676061155694E+03 energy without entropy= -0.676061155694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2401805E-03 (-0.9881072E-04) number of electron 560.0000026 magnetization augmentation part 35.1771161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 2.3027 0.9609 0.9609 free energy = -0.676060915514E+03 energy without entropy= -0.676060915514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1300497E-05 (-0.1340294E-04) number of electron 560.0000026 magnetization augmentation part 35.1769557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.4156 0.8479 1.1044 1.1044 free energy = -0.676060914213E+03 energy without entropy= -0.676060914213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4826870E-06 (-0.3195914E-05) number of electron 560.0000026 magnetization augmentation part 35.1769557 magnetization free energy = -0.676060914696E+03 energy without entropy= -0.676060914696E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3986 2 -35.3986 3 -35.1166 4 -35.1166 5 -35.0880 6 -35.0880 7 -35.0880 8 -35.0880 9 -39.3450 10 -39.6170 11 -39.0981 12 -39.0981 13 -38.9504 14 -38.9504 15 -38.9504 16 -38.9504 17 -95.0242 18 -95.0242 19 -95.0242 20 -95.0242 21 -94.8396 22 -94.8396 23 -94.8396 24 -94.8396 25 -93.8279 26 -93.8279 27 -93.4844 28 -93.4844 29 -93.3327 30 -93.3327 31 -93.3327 32 -93.3327 33 -74.3800 34 -74.3800 35 -74.3800 36 -74.3800 37 -74.4720 38 -74.4720 39 -74.4720 40 -74.4720 41 -74.5364 42 -74.5364 43 -74.5364 44 -74.5364 45 -74.6397 46 -74.6397 47 -74.6397 48 -74.6397 49 -74.5172 50 -74.5172 51 -74.5172 52 -74.5172 53 -74.5134 54 -74.5134 55 -74.5134 56 -74.5134 57 -74.5998 58 -74.5998 59 -74.5998 60 -74.5998 61 -74.1569 62 -74.1569 63 -74.1569 64 -74.1569 65 -75.9968 66 -75.9968 67 -75.6521 68 -75.6521 69 -75.2731 70 -75.2731 71 -75.2731 72 -75.2731 73 -74.8993 74 -74.8993 75 -74.8993 76 -74.8993 77 -75.0951 78 -75.0951 79 -75.0951 80 -75.0951 81 -75.1296 82 -75.1296 83 -75.1296 84 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0.052229 0.055314 21.44964 2.74620 0.11496 -0.032822 0.052229 -0.055314 11.69175 5.57324 0.13359 -0.032822 -0.052229 -0.055314 7.00461 5.57324 9.28065 0.032822 -0.052229 0.055314 3.84743 -0.00000 2.61855 0.030593 0.000000 -0.046883 14.84893 -0.00000 6.79569 -0.030593 0.000000 0.046883 2.09334 -0.00000 5.81520 0.050311 0.000000 -0.005784 16.60302 -0.00000 3.59904 -0.050311 0.000000 0.005784 22.87060 6.51816 1.28053 -0.002162 -0.001231 -0.004563 15.34154 6.51816 8.09645 0.002162 -0.001231 0.004563 5.58365 1.80128 8.11509 0.002162 0.001231 0.004563 13.11271 1.80128 1.29916 -0.002162 0.001231 -0.004563 20.16540 3.80750 8.64284 -0.025028 0.045909 -0.010445 18.04674 3.80750 0.73414 0.025028 0.045909 0.010445 8.28885 4.51194 0.75277 0.025028 -0.045909 0.010445 10.40751 4.51194 8.66147 -0.025028 -0.045909 -0.010445 20.58023 4.52540 3.88959 -0.005723 -0.061263 -0.021835 17.63190 4.52540 5.48739 0.005723 -0.061263 0.021835 7.87401 3.79404 5.50602 0.005723 0.061263 0.021835 10.82235 3.79404 3.90823 -0.005723 0.061263 -0.021835 20.43678 5.28895 6.19021 0.032892 -0.046794 0.025716 17.77535 5.28895 3.18677 -0.032892 -0.046794 -0.025716 8.01746 3.03049 3.20540 -0.032892 0.046794 -0.025716 10.67890 3.03049 6.20884 0.032892 0.046794 0.025716 20.57314 6.91684 4.38450 0.009790 0.023371 -0.011373 17.63900 6.91684 4.99247 -0.009790 0.023371 0.011373 7.88111 1.40260 5.01111 -0.009790 -0.023371 0.011373 10.81525 1.40260 4.40314 0.009790 -0.023371 -0.011373 20.11864 1.41481 9.10812 -0.021780 -0.049295 -0.001448 18.09349 1.41481 0.26886 0.021780 -0.049295 0.001448 8.33560 6.90463 0.28749 0.021780 0.049295 0.001448 10.36076 6.90463 9.12675 -0.021780 0.049295 -0.001448 20.91977 3.03113 1.49088 -0.033039 0.090756 0.012771 17.29237 3.03113 7.88609 0.033039 0.090756 -0.012771 7.53448 5.28831 7.90473 0.033039 -0.090756 -0.012771 11.16188 5.28831 1.50952 -0.033039 -0.090756 0.012771 22.49243 5.58869 4.94507 0.005081 0.003832 0.022667 15.71971 5.58869 4.43191 -0.005081 0.003832 -0.022667 5.96182 2.73075 4.45055 -0.005081 -0.003832 -0.022667 12.73454 2.73075 4.96370 0.005081 -0.003832 0.022667 3.40567 2.71120 0.17204 0.024586 0.002783 -0.002596 15.29069 2.71120 9.24221 -0.024586 0.002783 0.002596 25.04858 5.60824 9.22358 -0.024586 -0.002783 0.002596 13.16356 5.60824 0.15340 0.024586 -0.002783 -0.002596 0.64865 -0.00000 2.17386 0.032088 0.000000 0.040603 18.04772 -0.00000 7.24039 -0.032088 0.000000 -0.040603 9.63788 -0.00000 6.79375 0.129227 0.000000 0.003034 9.05848 -0.00000 2.62049 -0.129227 0.000000 -0.003034 3.59822 2.90263 6.16799 -0.032629 -0.028581 -0.062628 15.09814 2.90263 3.24626 0.032629 -0.028581 0.062628 24.85603 5.41681 3.22763 0.032629 0.028581 0.062628 13.35610 5.41681 6.14935 -0.032629 0.028581 -0.062628 19.86290 5.94072 1.50404 0.021424 0.056131 -0.064682 18.34924 5.94072 7.87294 -0.021424 0.056131 0.064682 8.59135 2.37872 7.89157 -0.021424 -0.056131 0.064682 10.10501 2.37872 1.52267 0.021424 -0.056131 -0.064682 19.32956 2.30649 6.25209 0.016958 -0.015867 0.053954 18.88258 2.30649 3.12489 -0.016958 -0.015867 -0.053954 9.12469 6.01295 3.14352 -0.016958 0.015867 -0.053954 9.57167 6.01295 6.27072 0.016958 0.015867 0.053954 3.54544 3.10449 3.22497 0.001088 -0.038855 -0.008386 15.15092 3.10449 6.18927 -0.001088 -0.038855 0.008386 24.90881 5.21495 6.17064 -0.001088 0.038855 0.008386 13.30333 5.21495 3.20634 0.001088 0.038855 -0.008386 11.98488 -0.00000 7.93518 0.007043 0.000000 0.000493 6.71148 -0.00000 1.47906 -0.007043 0.000000 -0.000493 1.63414 -0.00000 2.29483 0.012130 0.000000 -0.047433 17.06222 -0.00000 7.11941 -0.012130 0.000000 0.047433 0.28418 -0.00000 3.08272 0.079516 0.000000 -0.041420 18.41218 -0.00000 6.33152 -0.079516 0.000000 0.041420 10.56358 -0.00000 7.20569 -0.037721 0.000000 -0.020661 8.13278 -0.00000 2.20855 0.037721 0.000000 0.020661 9.01252 -0.00000 7.53976 0.063135 0.000000 0.005527 9.68384 -0.00000 1.87448 -0.063135 0.000000 -0.005527 4.26185 2.55056 6.83460 0.027638 0.017410 0.040341 14.43451 2.55056 2.57964 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1.74504 6.89559 0.075843 0.008859 -0.009783 19.36983 1.74504 2.48139 -0.075843 0.008859 0.009783 9.61194 6.57440 2.50002 -0.075843 -0.008859 0.009783 9.08442 6.57440 6.91422 0.075843 -0.008859 -0.009783 3.66328 2.12921 3.14480 0.050030 -0.056485 0.015792 15.03308 2.12921 6.26944 -0.050030 -0.056485 -0.015792 24.79097 6.19023 6.25081 -0.050030 0.056485 -0.015792 13.42117 6.19023 3.12617 0.050030 0.056485 0.015792 22.22163 3.28356 2.69382 -0.017256 0.051432 -0.009547 15.99051 3.28356 6.68316 0.017256 0.051432 0.009547 6.23262 5.03588 6.70179 0.017256 -0.051432 0.009547 12.46374 5.03588 2.71245 -0.017256 -0.051432 -0.009547 12.91036 -0.00000 7.58065 0.041796 0.000000 -0.059743 5.78600 -0.00000 1.83359 -0.041796 0.000000 0.059743 12.03696 -0.00000 8.91496 -0.061184 0.000000 0.021272 6.65940 -0.00000 0.49929 0.061184 0.000000 -0.021272 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0782281850 eV energy without entropy= -688.0782281850 energy(sigma->0) = -688.07822819 d Force = 0.1305715E-01[ 0.107E-01, 0.155E-01] d Energy = 0.1418295E-01-0.113E-02 d Force =-0.1178950E+01[-0.117E+01,-0.119E+01] d Ewald =-0.1021260E+01-0.158E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014183 1 .order -0.014198 -0.016902 -0.011493 (g-gl).g = 0.450E-01 g.g = 0.532E-01 gl.gl = 0.584E-01 g(Force) = 0.516E-01 g(Stress)= 0.154E-02 ortho =-0.780E-03 gamma = 0.77128 trial = 0.32140 opt step = 1.00425 (harmonic = 1.00425) maximal distance =0.02119221 next E = -688.090452 (d E = -0.02641) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3357801E-02 (-0.1220335E+01) number of electron 560.0000034 magnetization augmentation part 35.1864960 magnetization free energy = -0.676057556413E+03 energy without entropy= -0.676057556413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1459065E-01 (-0.2497405E-01) number of electron 560.0000034 magnetization augmentation part 35.1852235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 1.0558 free energy = -0.676072147064E+03 energy without entropy= -0.676072147064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4050397E-02 (-0.8091240E-03) number of electron 560.0000034 magnetization augmentation part 35.1833693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 1.0499 1.9667 free energy = -0.676068096667E+03 energy without entropy= -0.676068096667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1094255E-02 (-0.4346076E-03) number of electron 560.0000034 magnetization augmentation part 35.1834941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.3091 0.9601 0.9601 free energy = -0.676067002412E+03 energy without entropy= -0.676067002412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3563910E-05 (-0.5973184E-04) number of electron 560.0000034 magnetization augmentation part 35.1832161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.4182 0.8484 1.1063 1.1063 free energy = -0.676066998848E+03 energy without entropy= -0.676066998848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1440392E-05 (-0.1458511E-04) number of electron 560.0000034 magnetization augmentation part 35.1832959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.4230 1.2139 1.2139 0.8529 0.8529 free energy = -0.676067000289E+03 energy without entropy= -0.676067000289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4146656E-05 (-0.1360802E-05) number of electron 560.0000034 magnetization augmentation part 35.1832959 magnetization free energy = -0.676066996142E+03 energy without entropy= -0.676066996142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3985 2 -35.3985 3 -35.1269 4 -35.1269 5 -35.0935 6 -35.0935 7 -35.0935 8 -35.0935 9 -39.3369 10 -39.6231 11 -39.0994 12 -39.0994 13 -38.9382 14 -38.9382 15 -38.9382 16 -38.9382 17 -95.0319 18 -95.0319 19 -95.0319 20 -95.0319 21 -94.8428 22 -94.8428 23 -94.8428 24 -94.8428 25 -93.8331 26 -93.8331 27 -93.4869 28 -93.4869 29 -93.3251 30 -93.3251 31 -93.3251 32 -93.3251 33 -74.3867 34 -74.3867 35 -74.3867 36 -74.3867 37 -74.4650 38 -74.4650 39 -74.4650 40 -74.4650 41 -74.5415 42 -74.5415 43 -74.5415 44 -74.5415 45 -74.6528 46 -74.6528 47 -74.6528 48 -74.6528 49 -74.5307 50 -74.5307 51 -74.5307 52 -74.5307 53 -74.4820 54 -74.4820 55 -74.4820 56 -74.4820 57 -74.6044 58 -74.6044 59 -74.6044 60 -74.6044 61 -74.1708 62 -74.1708 63 -74.1708 64 -74.1708 65 -75.9981 66 -75.9981 67 -75.6463 68 -75.6463 69 -75.2770 70 -75.2770 71 -75.2770 72 -75.2770 73 -74.8854 74 -74.8854 75 -74.8854 76 -74.8854 77 -75.1160 78 -75.1160 79 -75.1160 80 -75.1160 81 -75.1200 82 -75.1200 83 -75.1200 84 -75.1200 85 -75.2971 86 -75.2971 87 -39.1531 88 -39.1531 89 -39.7896 90 -39.7896 91 -38.4504 92 -38.4504 93 -39.8267 94 -39.8267 95 -38.4141 96 -38.4141 97 -38.4141 98 -38.4141 99 -38.9210 100 -38.9209 101 -38.9210 102 -38.9209 103 -38.2149 104 -38.2149 105 -38.2149 106 -38.2149 107 -38.7904 108 -38.7904 109 -38.7904 110 -38.7904 111 -38.8263 112 -38.8264 113 -38.8263 114 -38.8264 115 -38.8222 116 -38.8222 117 -38.8222 118 -38.8222 119 -38.6735 120 -38.6736 121 -38.6735 122 -38.6736 123 -38.3636 124 -38.3636 125 -38.3636 126 -38.3636 127 -38.8057 128 -38.8057 129 -38.9329 130 -38.9329 E-fermi : -0.3244 XC(G=0): -8.5143 alpha+bet : -7.6782 Fermi energy: -0.3244381207 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1203 2.00000 2 -28.1203 2.00000 3 -27.8622 2.00000 4 -27.8621 2.00000 5 -27.8241 2.00000 6 -27.8240 2.00000 7 -27.8171 2.00000 8 -27.8171 2.00000 9 -23.4464 2.00000 10 -23.4362 2.00000 11 -23.3807 2.00000 12 -23.3773 2.00000 13 -23.2446 2.00000 14 -23.2376 2.00000 15 -23.1853 2.00000 16 -23.1796 2.00000 17 -20.7062 2.00000 18 -20.6976 2.00000 19 -20.5080 2.00000 20 -20.4931 2.00000 21 -19.9915 2.00000 22 -19.9885 2.00000 23 -19.9196 2.00000 24 -19.9094 2.00000 25 -19.8948 2.00000 26 -19.8941 2.00000 27 -19.8666 2.00000 28 -19.8653 2.00000 29 -19.8332 2.00000 30 -19.8243 2.00000 31 -19.8025 2.00000 32 -19.7760 2.00000 33 -19.7582 2.00000 34 -19.7489 2.00000 35 -19.6942 2.00000 36 -19.6896 2.00000 37 -19.5903 2.00000 38 -19.5795 2.00000 39 -19.3018 2.00000 40 -19.2520 2.00000 41 -19.2294 2.00000 42 -19.2123 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0.008554 8.34301 6.89564 0.27723 -0.002564 0.042800 0.008554 10.35381 6.89564 9.12643 0.002564 0.042800 -0.008554 20.92816 3.03362 1.46922 0.050915 0.033992 -0.124453 17.29509 3.03362 7.87704 -0.050915 0.033992 0.124453 7.53188 5.27409 7.90574 -0.050915 -0.033992 0.124453 11.16495 5.27409 1.49792 0.050915 -0.033992 -0.124453 22.50064 5.58241 4.92768 -0.071340 0.017609 0.036258 15.72261 5.58241 4.41858 0.071340 0.017609 -0.036258 5.95940 2.72529 4.44728 0.071340 -0.017609 -0.036258 12.73743 2.72529 4.95638 -0.071340 -0.017609 0.036258 3.40582 2.70778 0.16886 0.014460 -0.003626 -0.003822 15.29101 2.70778 9.23480 -0.014460 -0.003626 0.003822 25.05422 5.59993 9.20610 -0.014460 0.003626 0.003822 13.16902 5.59993 0.14016 0.014460 0.003626 -0.003822 0.65071 -0.00000 2.17926 -0.085015 -0.000000 0.123044 18.04612 -0.00000 7.22440 0.085015 -0.000000 -0.123044 9.64078 -0.00000 6.79049 0.051748 -0.000000 -0.214279 9.05605 -0.00000 2.61317 -0.051748 -0.000000 0.214279 3.59321 2.89945 6.17043 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-0.022076 19.63771 6.52592 2.23826 0.001546 0.069132 0.110313 18.58554 6.52592 7.10801 -0.001546 0.069132 -0.110313 8.82233 1.78179 7.13670 -0.001546 -0.069132 -0.110313 9.87450 1.78179 2.26696 0.001546 -0.069132 0.110313 20.19094 1.85634 6.10420 0.141921 -0.076982 -0.075405 18.03230 1.85634 3.24206 -0.141921 -0.076982 0.075405 8.26909 6.45136 3.27076 -0.141921 0.076982 0.075405 10.42773 6.45136 6.13290 0.141921 0.076982 -0.075405 18.85769 1.73049 6.89549 0.051983 0.001205 0.011265 19.36556 1.73049 2.45078 -0.051983 0.001205 -0.011265 9.60235 6.57721 2.47948 -0.051983 -0.001205 -0.011265 9.09448 6.57721 6.92418 0.051983 -0.001205 0.011265 3.66568 2.12181 3.14722 0.030716 0.044723 0.014131 15.03115 2.12181 6.25644 -0.030716 0.044723 -0.014131 24.79436 6.18589 6.22774 -0.030716 -0.044723 -0.014131 13.42889 6.18589 3.11853 0.030716 -0.044723 0.014131 22.23118 3.27367 2.67359 -0.093393 0.072292 -0.057745 15.99206 3.27367 6.67268 0.093393 0.072292 0.057745 6.22885 5.03404 6.70137 0.093393 -0.072292 0.057745 12.46797 5.03404 2.70229 -0.093393 -0.072292 -0.057745 12.91058 -0.00000 7.57630 0.136444 -0.000000 -0.082851 5.78625 -0.00000 1.82736 -0.136444 -0.000000 0.082851 12.03609 -0.00000 8.90916 -0.049995 -0.000000 0.038241 6.66073 -0.00000 0.49450 0.049995 -0.000000 -0.038241 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0906131771 eV energy without entropy= -688.0906131771 energy(sigma->0) = -688.09061318 d Force = 0.1198434E-01[ 0.133E-02, 0.226E-01] d Energy = 0.1238499E-01-0.401E-03 d Force =-0.2451852E+01[-0.240E+01,-0.250E+01] d Ewald =-0.2097797E+01-0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7870075E-02 (-0.1864625E+00) number of electron 560.0000043 magnetization augmentation part 35.1797634 magnetization free energy = -0.676074870364E+03 energy without entropy= -0.676074870364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2499313E-02 (-0.3880625E-02) number of electron 560.0000043 magnetization augmentation part 35.1790659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 1.1189 free energy = -0.676077369677E+03 energy without entropy= -0.676077369677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6343474E-03 (-0.1268829E-03) number of electron 560.0000043 magnetization augmentation part 35.1799982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 1.0141 1.9070 free energy = -0.676076735330E+03 energy without entropy= -0.676076735330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1353972E-03 (-0.6387478E-04) number of electron 560.0000043 magnetization augmentation part 35.1799326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.1771 1.0151 1.0151 free energy = -0.676076599933E+03 energy without entropy= -0.676076599933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2333298E-05 (-0.8775699E-05) number of electron 560.0000043 magnetization augmentation part 35.1799326 magnetization free energy = -0.676076597599E+03 energy without entropy= -0.676076597599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1284 4 -35.1284 5 -35.0935 6 -35.0935 7 -35.0935 8 -35.0935 9 -39.3241 10 -39.6213 11 -39.0963 12 -39.0963 13 -38.9380 14 -38.9380 15 -38.9380 16 -38.9380 17 -95.0308 18 -95.0308 19 -95.0308 20 -95.0308 21 -94.8462 22 -94.8462 23 -94.8462 24 -94.8462 25 -93.8353 26 -93.8353 27 -93.4907 28 -93.4907 29 -93.3268 30 -93.3268 31 -93.3268 32 -93.3268 33 -74.3893 34 -74.3893 35 -74.3893 36 -74.3893 37 -74.4697 38 -74.4697 39 -74.4697 40 -74.4697 41 -74.5457 42 -74.5457 43 -74.5457 44 -74.5457 45 -74.6468 46 -74.6468 47 -74.6468 48 -74.6468 49 -74.5304 50 -74.5304 51 -74.5304 52 -74.5304 53 -74.4924 54 -74.4924 55 -74.4924 56 -74.4924 57 -74.5969 58 -74.5969 59 -74.5969 60 -74.5969 61 -74.1675 62 -74.1674 63 -74.1675 64 -74.1674 65 -75.9998 66 -75.9998 67 -75.6373 68 -75.6373 69 -75.2732 70 -75.2732 71 -75.2732 72 -75.2732 73 -74.8738 74 -74.8738 75 -74.8738 76 -74.8738 77 -75.1284 78 -75.1284 79 -75.1284 80 -75.1284 81 -75.1167 82 -75.1167 83 -75.1167 84 -75.1167 85 -75.2944 86 -75.2944 87 -39.1476 88 -39.1476 89 -39.8088 90 -39.8088 91 -38.4525 92 -38.4525 93 -39.8036 94 -39.8036 95 -38.3969 96 -38.3970 97 -38.3969 98 -38.3970 99 -38.9267 100 -38.9266 101 -38.9267 102 -38.9266 103 -38.1963 104 -38.1963 105 -38.1963 106 -38.1963 107 -38.7662 108 -38.7662 109 -38.7662 110 -38.7662 111 -38.8262 112 -38.8263 113 -38.8262 114 -38.8263 115 -38.8379 116 -38.8379 117 -38.8379 118 -38.8379 119 -38.6777 120 -38.6777 121 -38.6777 122 -38.6777 123 -38.3499 124 -38.3499 125 -38.3499 126 -38.3499 127 -38.7959 128 -38.7959 129 -38.9321 130 -38.9321 E-fermi : -0.3249 XC(G=0): -8.5144 alpha+bet : -7.6782 Fermi energy: -0.3249484728 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.0832 2.00000 53 -19.0613 2.00000 54 -19.0321 2.00000 55 -18.9848 2.00000 56 -18.9653 2.00000 57 -18.9577 2.00000 58 -18.9488 2.00000 59 -18.9433 2.00000 60 -18.9381 2.00000 61 -18.8968 2.00000 62 -18.8870 2.00000 63 -13.4438 2.00000 64 -13.4430 2.00000 65 -13.0558 2.00000 66 -13.0524 2.00000 67 -13.0128 2.00000 68 -13.0109 2.00000 69 -12.9284 2.00000 70 -12.9280 2.00000 71 -11.6379 2.00000 72 -11.6378 2.00000 73 -11.6214 2.00000 74 -11.6189 2.00000 75 -11.5858 2.00000 76 -11.5856 2.00000 77 -11.4155 2.00000 78 -11.4152 2.00000 79 -11.3910 2.00000 80 -11.3898 2.00000 81 -11.3769 2.00000 82 -11.3753 2.00000 83 -11.3721 2.00000 84 -11.3587 2.00000 85 -11.3561 2.00000 86 -11.3513 2.00000 87 -11.3264 2.00000 88 -11.3243 2.00000 89 -11.3179 2.00000 90 -11.3154 2.00000 91 -11.3133 2.00000 92 -11.3056 2.00000 93 -11.2973 2.00000 94 -11.2947 2.00000 95 -9.5822 2.00000 96 -9.3950 2.00000 97 -9.3506 2.00000 98 -9.2569 2.00000 99 -9.1602 2.00000 100 -8.9740 2.00000 101 -8.9549 2.00000 102 -8.8326 2.00000 103 -8.5046 2.00000 104 -8.4836 2.00000 105 -8.4713 2.00000 106 -8.4410 2.00000 107 -7.9210 2.00000 108 -7.8904 2.00000 109 -7.8817 2.00000 110 -7.8467 2.00000 111 -7.7596 2.00000 112 -7.7557 2.00000 113 -7.7116 2.00000 114 -7.6911 2.00000 115 -7.6473 2.00000 116 -7.6383 2.00000 117 -7.6257 2.00000 118 -7.6255 2.00000 119 -7.5958 2.00000 120 -7.5234 2.00000 121 -7.5208 2.00000 122 -7.4705 2.00000 123 -7.4548 2.00000 124 -7.3913 2.00000 125 -7.1862 2.00000 126 -7.0819 2.00000 127 -7.0357 2.00000 128 -7.0250 2.00000 129 -6.8743 2.00000 130 -6.8288 2.00000 131 -6.7091 2.00000 132 -6.6932 2.00000 133 -6.6922 2.00000 134 -6.6563 2.00000 135 -6.6478 2.00000 136 -6.5503 2.00000 137 -6.5172 2.00000 138 -6.4590 2.00000 139 -6.3895 2.00000 140 -6.3632 2.00000 141 -6.3461 2.00000 142 -6.3030 2.00000 143 -6.2512 2.00000 144 -6.2442 2.00000 145 -6.1036 2.00000 146 -6.0783 2.00000 147 -5.9187 2.00000 148 -5.8621 2.00000 149 -5.6787 2.00000 150 -5.6773 2.00000 151 -5.5077 2.00000 152 -5.4557 2.00000 153 -5.4396 2.00000 154 -5.4186 2.00000 155 -5.1082 2.00000 156 -5.0364 2.00000 157 -5.0032 2.00000 158 -4.8296 2.00000 159 -4.7968 2.00000 160 -4.7351 2.00000 161 -4.6982 2.00000 162 -4.6028 2.00000 163 -4.5870 2.00000 164 -4.4980 2.00000 165 -4.4232 2.00000 166 -4.4003 2.00000 167 -4.3206 2.00000 168 -4.2385 2.00000 169 -4.0828 2.00000 170 -3.9868 2.00000 171 -3.7382 2.00000 172 -3.7309 2.00000 173 -3.6421 2.00000 174 -3.6255 2.00000 175 -3.6167 2.00000 176 -3.5830 2.00000 177 -3.5793 2.00000 178 -3.5060 2.00000 179 -3.4961 2.00000 180 -3.4611 2.00000 181 -3.4290 2.00000 182 -3.3819 2.00000 183 -3.3601 2.00000 184 -3.3380 2.00000 185 -3.3282 2.00000 186 -3.3142 2.00000 187 -3.2606 2.00000 188 -3.2187 2.00000 189 -3.2187 2.00000 190 -3.1595 2.00000 191 -3.1167 2.00000 192 -3.1106 2.00000 193 -3.1099 2.00000 194 -3.0981 2.00000 195 -3.0511 2.00000 196 -2.9825 2.00000 197 -2.9750 2.00000 198 -2.9655 2.00000 199 -2.9418 2.00000 200 -2.9200 2.00000 201 -2.8839 2.00000 202 -2.7800 2.00000 203 -2.7483 2.00000 204 -2.7468 2.00000 205 -2.7045 2.00000 206 -2.6864 2.00000 207 -2.6691 2.00000 208 -2.6156 2.00000 209 -2.5676 2.00000 210 -2.5551 2.00000 211 -2.5250 2.00000 212 -2.4837 2.00000 213 -2.4489 2.00000 214 -2.4472 2.00000 215 -2.4256 2.00000 216 -2.4187 2.00000 217 -2.4070 2.00000 218 -2.3290 2.00000 219 -2.2194 2.00000 220 -2.2083 2.00000 221 -2.2026 2.00000 222 -2.1524 2.00000 223 -2.1241 2.00000 224 -1.9479 2.00000 225 -1.9345 2.00000 226 -1.9291 2.00000 227 -1.9270 2.00000 228 -1.8694 2.00000 229 -1.8361 2.00000 230 -1.7468 2.00000 231 -1.7248 2.00000 232 -1.7171 2.00000 233 -1.7031 2.00000 234 -1.6566 2.00000 235 -1.6396 2.00000 236 -1.6266 2.00000 237 -1.5731 2.00000 238 -1.5556 2.00000 239 -1.4469 2.00000 240 -1.4343 2.00000 241 -1.4143 2.00000 242 -1.3908 2.00000 243 -1.3489 2.00000 244 -1.3248 2.00000 245 -1.3135 2.00000 246 -1.2608 2.00000 247 -1.2141 2.00000 248 -1.1989 2.00000 249 -1.1789 2.00000 250 -1.1750 2.00000 251 -1.1509 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-0.033402 0.065150 20.19254 1.85580 6.09722 0.107722 -0.058365 -0.071231 18.03613 1.85580 3.23909 -0.107722 -0.058365 0.071231 8.27071 6.44730 3.27114 -0.107722 0.058365 0.071231 10.42712 6.44730 6.12927 0.107722 0.058365 -0.071231 18.86459 1.72499 6.89630 0.035633 -0.013589 0.029341 19.36408 1.72499 2.44001 -0.035633 -0.013589 -0.029341 9.59866 6.57811 2.47206 -0.035633 0.013589 -0.029341 9.09916 6.57811 6.92835 0.035633 0.013589 0.029341 3.66703 2.11932 3.14837 0.029136 0.019243 0.007422 15.03079 2.11932 6.25203 -0.029136 0.019243 -0.007422 24.79621 6.18378 6.21998 -0.029136 -0.019243 -0.007422 13.43245 6.18378 3.11632 0.029136 -0.019243 0.007422 22.23466 3.27043 2.66649 -0.046577 0.058644 -0.033005 15.99400 3.27043 6.66981 0.046577 0.058644 0.033005 6.22858 5.03267 6.70186 0.046577 -0.058644 0.033005 12.46924 5.03267 2.69854 -0.046577 -0.058644 -0.033005 12.91232 -0.00000 7.57452 0.106695 0.000000 -0.065946 5.78550 -0.00000 1.82589 -0.106695 0.000000 0.065946 12.03604 -0.00000 8.90771 -0.045208 0.000000 0.036223 6.66179 -0.00000 0.49270 0.045208 0.000000 -0.036223 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1024628639 eV energy without entropy= -688.1024628639 energy(sigma->0) = -688.10246286 d Force = 0.1221553E-01[ 0.104E-01, 0.140E-01] d Energy = 0.1184969E-01 0.366E-03 d Force = 0.1089436E+00[ 0.119E+00, 0.986E-01] d Ewald = 0.4189835E+00-0.310E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011850 1 .order -0.011874 -0.013740 -0.010008 (g-gl).g = 0.860E-01 g.g = 0.857E-01 gl.gl = 0.532E-01 g(Force) = 0.851E-01 g(Stress)= 0.552E-03 ortho = 0.472E-03 gamma = 1.61613 trial = 0.15894 opt step = 0.58519 (harmonic = 0.58519) maximal distance =0.02326449 next E = -688.115908 (d E = -0.02529) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5678499E-02 (-0.1337157E+01) number of electron 560.0000064 magnetization augmentation part 35.1703728 magnetization free energy = -0.676070921434E+03 energy without entropy= -0.676070921434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1775688E-01 (-0.2759018E-01) number of electron 560.0000064 magnetization augmentation part 35.1694045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 1.1215 free energy = -0.676088678311E+03 energy without entropy= -0.676088678311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4486190E-02 (-0.8741350E-03) number of electron 560.0000064 magnetization augmentation part 35.1706485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.0188 1.9201 free energy = -0.676084192120E+03 energy without entropy= -0.676084192120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9546561E-03 (-0.4500556E-03) number of electron 560.0000064 magnetization augmentation part 35.1703292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 2.1901 1.0233 1.0233 free energy = -0.676083237464E+03 energy without entropy= -0.676083237464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1579919E-04 (-0.6159501E-04) number of electron 560.0000064 magnetization augmentation part 35.1700194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 2.3504 0.8609 1.1521 1.1521 free energy = -0.676083221665E+03 energy without entropy= -0.676083221665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2124070E-05 (-0.1058280E-04) number of electron 560.0000064 magnetization augmentation part 35.1702654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 2.2264 1.8696 1.0102 1.0298 1.0298 free energy = -0.676083223789E+03 energy without entropy= -0.676083223789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.5851813E-05 (-0.2276746E-05) number of electron 560.0000064 magnetization augmentation part 35.1702654 magnetization free energy = -0.676083217937E+03 energy without entropy= -0.676083217937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3872 2 -35.3872 3 -35.1322 4 -35.1322 5 -35.0929 6 -35.0929 7 -35.0929 8 -35.0929 9 -39.2866 10 -39.6162 11 -39.0867 12 -39.0867 13 -38.9388 14 -38.9388 15 -38.9388 16 -38.9388 17 -95.0279 18 -95.0279 19 -95.0279 20 -95.0279 21 -94.8553 22 -94.8553 23 -94.8553 24 -94.8553 25 -93.8411 26 -93.8411 27 -93.5005 28 -93.5005 29 -93.3301 30 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2.00000 232 -1.7275 2.00000 233 -1.7044 2.00000 234 -1.6611 2.00000 235 -1.6348 2.00000 236 -1.6331 2.00000 237 -1.5652 2.00000 238 -1.5557 2.00000 239 -1.4477 2.00000 240 -1.4345 2.00000 241 -1.4218 2.00000 242 -1.3980 2.00000 243 -1.3475 2.00000 244 -1.3241 2.00000 245 -1.3171 2.00000 246 -1.2568 2.00000 247 -1.2184 2.00000 248 -1.2055 2.00000 249 -1.1791 2.00000 250 -1.1775 2.00000 251 -1.1486 2.00000 252 -1.1310 2.00000 253 -1.1253 2.00000 254 -1.1160 2.00000 255 -1.0740 2.00000 256 -1.0702 2.00000 257 -1.0345 2.00000 258 -1.0150 2.00000 259 -1.0121 2.00000 260 -1.0094 2.00000 261 -0.9932 2.00000 262 -0.9913 2.00000 263 -0.9679 2.00000 264 -0.9409 2.00000 265 -0.8983 2.00000 266 -0.8925 2.00000 267 -0.8831 2.00000 268 -0.8712 2.00000 269 -0.8566 2.00000 270 -0.8476 2.00000 271 -0.8298 2.00000 272 -0.8288 2.00000 273 -0.8102 2.00000 274 -0.7948 2.00000 275 -0.7049 2.00000 276 -0.6829 2.00000 277 -0.6822 2.00000 278 -0.6750 2.00000 279 -0.6215 2.00000 280 -0.5946 2.00000 281 4.3274 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6.17811 3.11041 0.025212 0.049762 -0.010264 22.24399 3.26175 2.64746 0.076914 0.022825 0.032078 15.99921 3.26175 6.66214 -0.076914 0.022825 -0.032078 6.22786 5.02902 6.70318 -0.076914 -0.022825 -0.032078 12.47264 5.02902 2.68850 0.076914 -0.022825 0.032078 12.91700 -0.00000 7.56974 0.027584 0.000000 -0.021035 5.78349 -0.00000 1.82194 -0.027584 0.000000 0.021035 12.03589 -0.00000 8.90382 -0.032301 0.000000 0.030504 6.66460 -0.00000 0.48786 0.032301 0.000000 -0.030504 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1151185727 eV energy without entropy= -688.1151185727 energy(sigma->0) = -688.11511857 d Force = 0.1464651E-01[ 0.140E-02, 0.279E-01] d Energy = 0.1265571E-01 0.199E-02 d Force = 0.3665425E+00[ 0.441E+00, 0.292E+00] d Ewald = 0.1232136E+01-0.866E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2091694E-02 (-0.2786136E+00) number of electron 560.0000071 magnetization augmentation part 35.1640187 magnetization free energy = -0.676085315483E+03 energy without entropy= -0.676085315483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3886891E-02 (-0.5808398E-02) number of electron 560.0000071 magnetization augmentation part 35.1703502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 1.0748 free energy = -0.676089202374E+03 energy without entropy= -0.676089202374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8245842E-03 (-0.1774204E-03) number of electron 560.0000071 magnetization augmentation part 35.1759649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 1.0209 2.0185 free energy = -0.676088377790E+03 energy without entropy= -0.676088377790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1915249E-03 (-0.9190771E-04) number of electron 560.0000071 magnetization augmentation part 35.1757559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 2.3028 1.0001 1.0001 free energy = -0.676088186265E+03 energy without entropy= -0.676088186265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1116910E-05 (-0.1491711E-04) number of electron 560.0000071 magnetization augmentation part 35.1741498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.3873 0.8791 1.1466 1.1466 free energy = -0.676088185148E+03 energy without entropy= -0.676088185148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.3540626E-06 (-0.3076366E-05) number of electron 560.0000071 magnetization augmentation part 35.1741498 magnetization free energy = -0.676088185502E+03 energy without entropy= -0.676088185502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3883 2 -35.3883 3 -35.1371 4 -35.1371 5 -35.0918 6 -35.0918 7 -35.0918 8 -35.0918 9 -39.2743 10 -39.6189 11 -39.0880 12 -39.0880 13 -38.9281 14 -38.9281 15 -38.9281 16 -38.9281 17 -95.0171 18 -95.0171 19 -95.0171 20 -95.0171 21 -94.8530 22 -94.8530 23 -94.8530 24 -94.8530 25 -93.8496 26 -93.8496 27 -93.5097 28 -93.5097 29 -93.3308 30 -93.3308 31 -93.3308 32 -93.3308 33 -74.3842 34 -74.3842 35 -74.3842 36 -74.3842 37 -74.4685 38 -74.4685 39 -74.4685 40 -74.4685 41 -74.5383 42 -74.5383 43 -74.5383 44 -74.5383 45 -74.6278 46 -74.6278 47 -74.6278 48 -74.6278 49 -74.5306 50 -74.5306 51 -74.5306 52 -74.5306 53 -74.5216 54 -74.5216 55 -74.5216 56 -74.5216 57 -74.5791 58 -74.5791 59 -74.5791 60 -74.5791 61 -74.1649 62 -74.1649 63 -74.1649 64 -74.1649 65 -76.0108 66 -76.0108 67 -75.5887 68 -75.5887 69 -75.2623 70 -75.2623 71 -75.2623 72 -75.2623 73 -74.8229 74 -74.8229 75 -74.8229 76 -74.8229 77 -75.1654 78 -75.1654 79 -75.1654 80 -75.1654 81 -75.1063 82 -75.1063 83 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7.9718 0.00000 316 8.0152 0.00000 317 8.0259 0.00000 318 8.0502 0.00000 319 8.0638 0.00000 320 8.0827 0.00000 321 8.0858 0.00000 322 8.0867 0.00000 323 8.1891 0.00000 324 8.2119 0.00000 325 8.2408 0.00000 326 8.2638 0.00000 327 8.2882 0.00000 328 8.3205 0.00000 329 8.3247 0.00000 330 8.4706 0.00000 331 8.5078 0.00000 332 8.5194 0.00000 333 8.5379 0.00000 334 8.5403 0.00000 335 8.6082 0.00000 336 8.6137 0.00000 337 8.6757 0.00000 338 8.6768 0.00000 339 8.7105 0.00000 340 8.7153 0.00000 341 8.7352 0.00000 342 8.7738 0.00000 343 8.8075 0.00000 344 8.8151 0.00000 345 8.8938 0.00000 346 8.8963 0.00000 347 8.9053 0.00000 348 8.9507 0.00000 349 9.0009 0.00000 350 9.0141 0.00000 351 9.0182 0.00000 352 9.0331 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1098 2.00000 2 -28.1098 2.00000 3 -27.8717 2.00000 4 -27.8717 2.00000 5 -27.8219 2.00000 6 -27.8219 2.00000 7 -27.8149 2.00000 8 -27.8149 2.00000 9 -23.4386 2.00000 10 -23.4300 2.00000 11 -23.3750 2.00000 12 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905665 Edisp (eV): -12.03795 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.68343 1125.68343 1125.68343 Ewald -5030.20179 -7738.77555 -7836.96386 0.00000 0.00000 327.03949 Hartree 5969.31545 4159.82859 4217.94086 0.00001 -0.00001 292.64130 E(xc) -2506.81085 -2512.33489 -2512.03566 0.00010 0.00001 0.57833 Local -9123.63142 -4820.90409 -4759.10588 0.00124 0.00003 -636.06134 n-local -685.77805 -691.63416 -695.05654 0.00190 -0.00100 -1.21904 augment 154.06713 167.27979 164.76646 -0.00070 -0.00013 1.88797 Kinetic 10108.30699 10324.17082 10308.47760 0.06581 0.00360 15.37926 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.08721 -13.28857 -14.00454 -0.00000 0.00000 0.31248 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0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1261374797 eV energy without entropy= -688.1261374797 energy(sigma->0) = -688.12613748 d Force = 0.1145677E-01[ 0.834E-02, 0.146E-01] d Energy = 0.1101891E-01 0.438E-03 d Force =-0.5129882E+01[-0.511E+01,-0.515E+01] d Ewald =-0.3071289E+01-0.206E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011019 1 .order -0.011063 -0.014311 -0.007816 (g-gl).g = 0.666E-01 g.g = 0.608E-01 gl.gl = 0.857E-01 g(Force) = 0.571E-01 g(Stress)= 0.366E-02 ortho =-0.281E-02 gamma = 0.77687 trial = 0.24419 opt step = 0.56926 (harmonic = 0.53805) maximal distance =0.01839262 next E = -688.131235 (d E = -0.01612) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8609461E-02 (-0.4932672E+00) number of electron 560.0000076 magnetization augmentation part 35.1654008 magnetization free energy = -0.676079575687E+03 energy without entropy= -0.676079575687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6905492E-02 (-0.1028976E-01) number of electron 560.0000076 magnetization augmentation part 35.1739795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 1.0765 free energy = -0.676086481179E+03 energy without entropy= -0.676086481179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1450890E-02 (-0.3129912E-03) number of electron 560.0000076 magnetization augmentation part 35.1812879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 1.0214 2.0201 free energy = -0.676085030289E+03 energy without entropy= -0.676085030289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3385282E-03 (-0.1610462E-03) number of electron 560.0000076 magnetization augmentation part 35.1809221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 2.3095 1.0022 1.0022 free energy = -0.676084691760E+03 energy without entropy= -0.676084691760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2636938E-05 (-0.2639295E-04) number of electron 560.0000076 magnetization augmentation part 35.1788699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.3908 0.8792 1.1470 1.1470 free energy = -0.676084689123E+03 energy without entropy= -0.676084689123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4801623E-06 (-0.5511532E-05) number of electron 560.0000076 magnetization augmentation part 35.1788699 magnetization free energy = -0.676084688643E+03 energy without entropy= -0.676084688643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3909 2 -35.3909 3 -35.1439 4 -35.1439 5 -35.0906 6 -35.0906 7 -35.0906 8 -35.0906 9 -39.2585 10 -39.6220 11 -39.0906 12 -39.0906 13 -38.9125 14 -38.9125 15 -38.9125 16 -38.9125 17 -95.0027 18 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15.01923 2.10429 6.22976 0.002877 -0.040809 0.029248 24.79049 6.17329 6.18048 0.002877 0.040809 0.029248 13.44441 6.17329 3.10541 -0.002877 0.040809 -0.029248 22.24187 3.25322 2.63101 0.035504 0.011149 0.004906 15.99303 3.25322 6.65488 -0.035504 0.011149 -0.004906 6.22177 5.02435 6.70416 -0.035504 -0.011149 -0.004906 12.47061 5.02435 2.68029 0.035504 -0.011149 0.004906 12.91521 -0.00000 7.56542 -0.016746 0.000000 0.011106 5.77717 -0.00000 1.81902 0.016746 -0.000000 -0.011106 12.02817 -0.00000 8.90171 -0.018650 0.000000 -0.038764 6.66421 -0.00000 0.48274 0.018650 0.000000 0.038764 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1307380108 eV energy without entropy= -688.1307380108 energy(sigma->0) = -688.13073801 d Force = 0.5515223E-02[-0.638E-04, 0.111E-01] d Energy = 0.4600531E-02 0.915E-03 d Force =-0.6781470E+01[-0.675E+01,-0.681E+01] d Ewald =-0.4032336E+01-0.275E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.6599940E-03 (-0.2394621E+00) number of electron 560.0000077 magnetization augmentation part 35.1760691 magnetization free energy = -0.676084029129E+03 energy without entropy= -0.676084029129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3680756E-02 (-0.5346409E-02) number of electron 560.0000077 magnetization augmentation part 35.1856436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 1.1126 free energy = -0.676087709885E+03 energy without entropy= -0.676087709885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5870816E-03 (-0.1563247E-03) number of electron 560.0000077 magnetization augmentation part 35.1902231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 1.0673 1.7174 free energy = -0.676087122804E+03 energy without entropy= -0.676087122804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1144098E-03 (-0.7244886E-04) number of electron 560.0000077 magnetization augmentation part 35.1897032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 2.2215 1.0550 1.0550 free energy = -0.676087008394E+03 energy without entropy= -0.676087008394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.3956666E-06 (-0.1163709E-04) number of electron 560.0000077 magnetization augmentation part 35.1881496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.3895 1.1393 1.1393 0.8571 free energy = -0.676087007998E+03 energy without entropy= -0.676087007998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.3349633E-05 (-0.2204660E-05) number of electron 560.0000077 magnetization augmentation part 35.1881496 magnetization free energy = -0.676087011348E+03 energy without entropy= -0.676087011348E+03 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0.292E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26130 -0.00000 3.94230 -0.035574 0.000000 -0.000901 5.42663 -0.00000 5.44019 0.035574 0.000000 0.000901 2.99003 -0.00000 8.84257 -0.014275 0.000000 0.004410 15.69791 -0.00000 0.53992 0.014275 0.000000 -0.004410 22.59759 5.08265 7.92112 0.015582 0.005698 -0.026502 15.63061 5.08265 1.35808 -0.015582 0.005698 0.026502 5.86048 3.19041 1.40972 -0.015582 -0.005698 0.026502 12.82746 3.19041 7.97276 0.015582 -0.005698 -0.026502 9.34397 -0.00000 4.69124 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45890 4.13653 4.71707 -0.000000 0.000000 -0.000000 14.22903 4.13653 4.66542 -0.000000 0.000000 -0.000000 19.31854 4.11846 2.26164 0.030415 0.098365 -0.039934 18.90966 4.11846 7.01756 -0.030415 0.098365 0.039934 9.13952 4.15461 7.06920 -0.030415 -0.098365 0.039934 9.54841 4.15461 2.31329 0.030415 -0.098365 -0.039934 21.01024 5.52724 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-0.005869 0.000000 -0.027062 6.66363 -0.00000 0.48186 0.005869 0.000000 0.027062 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1407813757 eV energy without entropy= -688.1407813757 energy(sigma->0) = -688.14078138 d Force = 0.1065045E-01[ 0.796E-02, 0.133E-01] d Energy = 0.1004336E-01 0.607E-03 d Force =-0.3810144E+01[-0.378E+01,-0.384E+01] d Ewald =-0.1281019E+01-0.253E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010043 1 .order -0.010040 -0.012878 -0.007203 (g-gl).g = 0.409E-01 g.g = 0.440E-01 gl.gl = 0.608E-01 g(Force) = 0.433E-01 g(Stress)= 0.727E-03 ortho =-0.352E-02 gamma = 0.67244 trial = 0.30920 opt step = 0.70160 (harmonic = 0.70160) maximal distance =0.01751763 next E = -688.145349 (d E = -0.01461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9930495E-02 (-0.3852929E+00) number of electron 560.0000074 magnetization augmentation part 35.1846486 magnetization free energy = -0.676077077504E+03 energy without entropy= -0.676077077504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5860571E-02 (-0.8570302E-02) number of electron 560.0000074 magnetization augmentation part 35.1971201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 1.1151 free energy = -0.676082938075E+03 energy without entropy= -0.676082938075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9660610E-03 (-0.2504832E-03) number of electron 560.0000074 magnetization augmentation part 35.2028725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 1.0668 1.7254 free energy = -0.676081972014E+03 energy without entropy= -0.676081972014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1917304E-03 (-0.1169193E-03) number of electron 560.0000074 magnetization augmentation part 35.2021952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 2.2269 1.0572 1.0572 free energy = -0.676081780284E+03 energy without entropy= -0.676081780284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.2446381E-05 (-0.1883157E-04) number of electron 560.0000074 magnetization augmentation part 35.2002788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.3876 1.1413 1.1413 0.8572 free energy = -0.676081777837E+03 energy without entropy= -0.676081777837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.4306872E-05 (-0.3556312E-05) number of electron 560.0000074 magnetization augmentation part 35.2002788 magnetization free energy = -0.676081782144E+03 energy without entropy= -0.676081782144E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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3.89544 -0.040741 0.094167 -0.020536 20.44556 5.24781 6.13705 -0.083332 -0.064813 0.079262 17.77414 5.24781 3.13366 0.083332 -0.064813 -0.079262 8.00544 3.01952 3.18831 0.083332 0.064813 -0.079262 10.67686 3.01952 6.19169 -0.083332 0.064813 0.079262 20.57672 6.87374 4.32339 -0.059736 0.006888 -0.016979 17.64299 6.87374 4.94732 0.059736 0.006888 0.016979 7.87428 1.39360 5.00197 0.059736 -0.006888 0.016979 10.80801 1.39360 4.37803 -0.059736 -0.006888 -0.016979 20.09686 1.40576 9.07749 -0.054945 -0.031331 -0.049188 18.12284 1.40576 0.19322 0.054945 -0.031331 0.049188 8.35414 6.86158 0.24787 0.054945 0.031331 0.049188 10.32816 6.86158 9.13214 -0.054945 0.031331 -0.049188 20.93774 3.04457 1.40393 -0.018700 0.000158 0.002197 17.28196 3.04457 7.86678 0.018700 0.000158 -0.002197 7.51326 5.22276 7.92143 0.018700 -0.000158 -0.002197 11.16904 5.22276 1.45858 -0.018700 -0.000158 0.002197 22.49541 5.56098 4.89055 0.047461 -0.044987 -0.003177 15.72429 5.56098 4.38016 -0.047461 -0.044987 0.003177 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1453655647 eV energy without entropy= -688.1453655647 energy(sigma->0) = -688.14536556 d Force = 0.5802805E-02[ 0.151E-02, 0.101E-01] d Energy = 0.4584189E-02 0.122E-02 d Force =-0.4753512E+01[-0.471E+01,-0.480E+01] d Ewald =-0.1536841E+01-0.322E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5009938E-02 (-0.1805800E+00) number of electron 560.0000069 magnetization augmentation part 35.1962365 magnetization free energy = -0.676086787775E+03 energy without entropy= -0.676086787775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3137002E-02 (-0.3962282E-02) number of electron 560.0000069 magnetization augmentation part 35.1979561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.676089924777E+03 energy without entropy= -0.676089924777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3331373E-03 (-0.9280700E-04) number of electron 560.0000069 magnetization augmentation part 35.1976606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 0.9988 1.9319 free energy = -0.676089591640E+03 energy without entropy= -0.676089591640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7657876E-04 (-0.7848626E-04) number of electron 560.0000069 magnetization augmentation part 35.1974122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.2367 0.9595 0.9595 free energy = -0.676089515061E+03 energy without entropy= -0.676089515061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3300251E-05 (-0.1202758E-04) number of electron 560.0000069 magnetization augmentation part 35.1974267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 2.4353 1.0879 1.0879 0.8543 free energy = -0.676089511761E+03 energy without entropy= -0.676089511761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1953907E-05 (-0.4187601E-05) number of electron 560.0000069 magnetization augmentation part 35.1974267 magnetization free energy = -0.676089513715E+03 energy without entropy= -0.676089513715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3797 2 -35.3797 3 -35.1383 4 -35.1383 5 -35.0793 6 -35.0793 7 -35.0793 8 -35.0793 9 -39.2356 10 -39.6458 11 -39.0640 12 -39.0640 13 -38.9233 14 -38.9233 15 -38.9233 16 -38.9233 17 -95.0023 18 -95.0023 19 -95.0023 20 -95.0023 21 -94.8492 22 -94.8492 23 -94.8492 24 -94.8492 25 -93.8685 26 -93.8685 27 -93.5245 28 -93.5245 29 -93.3091 30 -93.3091 31 -93.3091 32 -93.3091 33 -74.4096 34 -74.4096 35 -74.4096 36 -74.4096 37 -74.4717 38 -74.4717 39 -74.4717 40 -74.4717 41 -74.5191 42 -74.5191 43 -74.5191 44 -74.5191 45 -74.6257 46 -74.6257 47 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----------------------------------------------------------------------------------------------- -.174E-09 -.860E-10 0.102E-09 -.586E-13 0.406E-12 -.227E-12 0.222E-13 -.355E-14 -.142E-13 0.175E-10 -.334E-11 0.449E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25854 -0.00000 3.93884 -0.038440 0.000000 -0.000709 5.42205 -0.00000 5.44151 0.038440 0.000000 0.000709 2.98443 -0.00000 8.84555 -0.011585 0.000000 0.003646 15.69616 -0.00000 0.53480 0.011585 0.000000 -0.003646 22.59233 5.07940 7.91558 0.018089 0.006846 -0.025140 15.62523 5.07940 1.35276 -0.018089 0.006846 0.025140 5.85674 3.18520 1.40877 -0.018089 -0.006846 0.025140 12.82384 3.18520 7.97159 0.018089 -0.006846 -0.025140 9.34029 -0.00000 4.69018 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.45605 4.13230 4.71818 0.000000 0.000000 0.000000 14.22454 4.13230 4.66217 0.000000 0.000000 0.000000 19.31664 4.11290 2.25546 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19.69158 6.49475 2.24056 0.065473 0.017775 0.033351 18.52599 6.49475 7.02777 -0.065473 0.017775 -0.033351 8.75750 1.76986 7.08378 -0.065473 -0.017775 -0.033351 9.92309 1.76986 2.29657 0.065473 -0.017775 0.033351 20.17842 1.85029 6.03980 0.087107 -0.061945 -0.060879 18.03915 1.85029 3.22853 -0.087107 -0.061945 0.060879 8.27066 6.41431 3.28454 -0.087107 0.061945 0.060879 10.40993 6.41431 6.09581 0.087107 0.061945 -0.060879 18.90005 1.67811 6.91350 0.035580 -0.013044 0.007698 19.31752 1.67811 2.35484 -0.035580 -0.013044 -0.007698 9.54903 6.58650 2.41085 -0.035580 0.013044 -0.007698 9.13156 6.58650 6.96951 0.035580 0.013044 0.007698 3.67532 2.09404 3.15735 -0.036775 0.054090 -0.037835 15.00527 2.09404 6.22301 0.036775 0.054090 0.037835 24.77376 6.17057 6.16700 0.036775 -0.054090 0.037835 13.44380 6.17057 3.10134 -0.036775 -0.054090 -0.037835 22.23542 3.24495 2.61782 -0.001200 -0.001940 -0.027500 15.98214 3.24495 6.65051 0.001200 -0.001940 0.027500 6.21365 5.01966 6.70652 0.001200 0.001940 0.027500 12.46693 5.01966 2.67383 -0.001200 0.001940 -0.027500 12.91119 -0.00000 7.56394 0.031217 0.000000 0.026103 5.76939 -0.00000 1.81642 -0.031217 0.000000 -0.026103 12.01774 -0.00000 8.89979 0.018207 0.000000 -0.005188 6.66285 -0.00000 0.48057 -0.018207 0.000000 0.005188 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1559957138 eV energy without entropy= -688.1559957138 energy(sigma->0) = -688.15599571 d Force = 0.1098795E-01[ 0.971E-02, 0.123E-01] d Energy = 0.1063015E-01 0.358E-03 d Force = 0.3804792E+01[ 0.382E+01, 0.379E+01] d Ewald = 0.3943397E+01-0.139E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010630 1 .order -0.010599 -0.011828 -0.009370 (g-gl).g = 0.605E-01 g.g = 0.636E-01 gl.gl = 0.440E-01 g(Force) = 0.608E-01 g(Stress)= 0.273E-02 ortho = 0.146E-03 gamma = 1.37467 trial = 0.18549 opt step = 0.74195 (harmonic = 0.89274) maximal distance =0.02881253 next E = -688.173829 (d E = -0.02846) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1605394E-01 (-0.1621424E+01) number of electron 560.0000048 magnetization augmentation part 35.1863087 magnetization free energy = -0.676073457820E+03 energy without entropy= -0.676073457820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2810681E-01 (-0.3560166E-01) number of electron 560.0000048 magnetization augmentation part 35.1924008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.676101564631E+03 energy without entropy= -0.676101564631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2967693E-02 (-0.8285593E-03) number of electron 560.0000048 magnetization augmentation part 35.1900844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.0046 1.9075 free energy = -0.676098596938E+03 energy without entropy= -0.676098596938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7479074E-03 (-0.7136068E-03) number of electron 560.0000048 magnetization augmentation part 35.1888267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.2389 0.9597 0.9597 free energy = -0.676097849031E+03 energy without entropy= -0.676097849031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4300591E-04 (-0.1117843E-03) number of electron 560.0000048 magnetization augmentation part 35.1888739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 2.4421 1.0791 1.0791 0.8559 free energy = -0.676097806025E+03 energy without entropy= -0.676097806025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1529221E-04 (-0.3778210E-04) number of electron 560.0000048 magnetization augmentation part 35.1890320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.4687 1.1147 1.1147 1.0156 1.0156 free energy = -0.676097821317E+03 energy without entropy= -0.676097821317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7325609E-05 (-0.3924149E-05) number of electron 560.0000048 magnetization augmentation part 35.1890320 magnetization free energy = -0.676097813992E+03 energy without entropy= -0.676097813992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3846 2 -35.3846 3 -35.1413 4 -35.1413 5 -35.0789 6 -35.0789 7 -35.0789 8 -35.0789 9 -39.2253 10 -39.6496 11 -39.0606 12 -39.0606 13 -38.9197 14 -38.9197 15 -38.9197 16 -38.9197 17 -95.0145 18 -95.0145 19 -95.0145 20 -95.0145 21 -94.8562 22 -94.8562 23 -94.8562 24 -94.8562 25 -93.8786 26 -93.8786 27 -93.5205 28 -93.5205 29 -93.3055 30 -93.3055 31 -93.3055 32 -93.3055 33 -74.3942 34 -74.3942 35 -74.3942 36 -74.3942 37 -74.4819 38 -74.4819 39 -74.4819 40 -74.4819 41 -74.5201 42 -74.5201 43 -74.5201 44 -74.5201 45 -74.6307 46 -74.6307 47 -74.6307 48 -74.6307 49 -74.5507 50 -74.5507 51 -74.5507 52 -74.5507 53 -74.5135 54 -74.5135 55 -74.5135 56 -74.5135 57 -74.5705 58 -74.5705 59 -74.5705 60 -74.5705 61 -74.1637 62 -74.1637 63 -74.1637 64 -74.1637 65 -75.9593 66 -75.9593 67 -75.4982 68 -75.4982 69 -75.2657 70 -75.2657 71 -75.2657 72 -75.2657 73 -74.8123 74 -74.8123 75 -74.8123 76 -74.8123 77 -75.1695 78 -75.1695 79 -75.1695 80 -75.1695 81 -75.0804 82 -75.0803 83 -75.0804 84 -75.0803 85 -75.2533 86 -75.2533 87 -39.0793 88 -39.0793 89 -39.7787 90 -39.7787 91 -38.3716 92 -38.3716 93 -39.6295 94 -39.6295 95 -38.3809 96 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3.67736 2.08771 3.15987 -0.039887 0.017075 -0.042124 14.99809 2.08771 6.22154 0.039887 0.017075 0.042124 24.76594 6.16870 6.16143 0.039887 -0.017075 0.042124 13.44522 6.16870 3.09976 -0.039887 -0.017075 -0.042124 22.23349 3.23938 2.60978 0.104864 -0.035603 0.035364 15.97767 3.23938 6.65141 -0.104864 -0.035603 -0.035364 6.20981 5.01703 6.71152 -0.104864 0.035603 -0.035364 12.46564 5.01703 2.66989 0.104864 0.035603 0.035364 12.91174 -0.00000 7.56629 0.025289 -0.000000 0.051511 5.76371 -0.00000 1.81511 -0.025289 -0.000000 -0.051511 12.01274 -0.00000 8.90135 0.041304 -0.000000 0.017084 6.66270 -0.00000 0.48006 -0.041304 -0.000000 -0.017084 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1729743623 eV energy without entropy= -688.1729743623 energy(sigma->0) = -688.17297436 d Force = 0.1757236E-01[ 0.601E-02, 0.291E-01] d Energy = 0.1697865E-01 0.594E-03 d Force = 0.1162949E+02[ 0.118E+02, 0.115E+02] d Ewald = 0.1208770E+02-0.458E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3245562E-02 (-0.1121233E+00) number of electron 560.0000042 magnetization augmentation part 35.1854604 magnetization free energy = -0.676094575755E+03 energy without entropy= -0.676094575755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1947016E-02 (-0.2462785E-02) number of electron 560.0000042 magnetization augmentation part 35.1867863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 0.9385 free energy = -0.676096522771E+03 energy without entropy= -0.676096522771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2120223E-03 (-0.5763418E-04) number of electron 560.0000042 magnetization augmentation part 35.1866126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 0.9999 1.9023 free energy = -0.676096310749E+03 energy without entropy= -0.676096310749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4915381E-04 (-0.4752968E-04) number of electron 560.0000042 magnetization augmentation part 35.1864112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.2288 0.9634 0.9634 free energy = -0.676096261595E+03 energy without entropy= -0.676096261595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1619963E-05 (-0.7236784E-05) number of electron 560.0000042 magnetization augmentation part 35.1864112 magnetization free energy = -0.676096259975E+03 energy without entropy= -0.676096259975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3861 2 -35.3861 3 -35.1422 4 -35.1422 5 -35.0790 6 -35.0790 7 -35.0790 8 -35.0790 9 -39.2224 10 -39.6503 11 -39.0602 12 -39.0602 13 -38.9186 14 -38.9186 15 -38.9186 16 -38.9186 17 -95.0181 18 -95.0181 19 -95.0181 20 -95.0181 21 -94.8582 22 -94.8582 23 -94.8582 24 -94.8582 25 -93.8813 26 -93.8813 27 -93.5194 28 -93.5194 29 -93.3047 30 -93.3048 31 -93.3047 32 -93.3048 33 -74.3903 34 -74.3903 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117 -38.8791 118 -38.8791 119 -38.6584 120 -38.6584 121 -38.6584 122 -38.6584 123 -38.2828 124 -38.2828 125 -38.2828 126 -38.2828 127 -38.7383 128 -38.7383 129 -38.9091 130 -38.9091 E-fermi : -0.3184 XC(G=0): -8.5215 alpha+bet : -7.6919 Fermi energy: -0.3183824474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1073 2.00000 2 -28.1073 2.00000 3 -27.8768 2.00000 4 -27.8767 2.00000 5 -27.8093 2.00000 6 -27.8093 2.00000 7 -27.8022 2.00000 8 -27.8022 2.00000 9 -23.4289 2.00000 10 -23.4186 2.00000 11 -23.3631 2.00000 12 -23.3597 2.00000 13 -23.2693 2.00000 14 -23.2621 2.00000 15 -23.2076 2.00000 16 -23.2019 2.00000 17 -20.6852 2.00000 18 -20.6771 2.00000 19 -20.3899 2.00000 20 -20.3740 2.00000 21 -19.9758 2.00000 22 -19.9727 2.00000 23 -19.9437 2.00000 24 -19.9298 2.00000 25 -19.9066 2.00000 26 -19.8994 2.00000 27 -19.8418 2.00000 28 -19.8368 2.00000 29 -19.7902 2.00000 30 -19.7891 2.00000 31 -19.7441 2.00000 32 -19.7389 2.00000 33 -19.7111 2.00000 34 -19.7050 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0.582E-06 0.805E+02 0.764E+01 0.117E-11 -.888E+02 -.341E-01 0.000E+00 0.817E+01 -.628E-03 -.112E-07 -.480E-04 ----------------------------------------------------------------------------------------------- -.448E-10 -.115E-09 -.945E-10 0.986E-13 -.886E-13 0.327E-12 0.151E-13 -.888E-15 -.284E-13 0.603E-11 0.123E-10 -.449E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25643 -0.00000 3.93631 -0.040518 -0.000000 -0.001281 5.41766 -0.00000 5.44537 0.040518 -0.000000 0.001281 2.97759 -0.00000 8.85233 -0.014417 -0.000000 -0.002012 15.69651 -0.00000 0.52935 0.014417 -0.000000 0.002012 22.58985 5.07609 7.91154 0.009172 0.006214 -0.023720 15.61963 5.07609 1.34778 -0.009172 0.006214 0.023720 5.85194 3.17817 1.40896 -0.009172 -0.006214 0.023720 12.82216 3.17817 7.97272 0.009172 -0.006214 -0.023720 9.33705 -0.00000 4.69084 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.45320 4.12713 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3.23791 2.60767 0.132380 -0.044428 0.051758 15.97649 3.23791 6.65165 -0.132380 -0.044428 -0.051758 6.20880 5.01635 6.71283 -0.132380 0.044428 -0.051758 12.46530 5.01635 2.66885 0.132380 0.044428 0.051758 12.91189 -0.00000 7.56691 0.023589 -0.000000 0.058237 5.76221 -0.00000 1.81477 -0.023589 -0.000000 -0.058237 12.01143 -0.00000 8.90175 0.047232 -0.000000 0.022660 6.66266 -0.00000 0.47993 -0.047232 -0.000000 -0.022660 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1736954137 eV energy without entropy= -688.1736954137 energy(sigma->0) = -688.17369541 d Force = 0.7502537E-03[-0.785E-04, 0.158E-02] d Energy = 0.7210513E-03 0.292E-04 d Force = 0.3121802E+01[ 0.313E+01, 0.311E+01] d Ewald = 0.3247422E+01-0.126E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4921774E-02 (-0.2986651E+00) number of electron 560.0000036 magnetization augmentation part 35.1813766 magnetization free energy = -0.676101183369E+03 energy without entropy= -0.676101183369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5427723E-02 (-0.6667704E-02) number of electron 560.0000036 magnetization augmentation part 35.1792769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.676106611092E+03 energy without entropy= -0.676106611092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4905386E-03 (-0.1502304E-03) number of electron 560.0000036 magnetization augmentation part 35.1790341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 1.0582 1.6396 free energy = -0.676106120554E+03 energy without entropy= -0.676106120554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1265637E-03 (-0.9828006E-04) number of electron 560.0000036 magnetization augmentation part 35.1792555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.1615 1.0150 1.0150 free energy = -0.676105993990E+03 energy without entropy= -0.676105993990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.3390596E-06 (-0.1473691E-04) number of electron 560.0000036 magnetization augmentation part 35.1792146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 2.4504 1.0954 1.0954 0.8453 free energy = -0.676105994329E+03 energy without entropy= -0.676105994329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3743924E-05 (-0.3725463E-05) number of electron 560.0000036 magnetization augmentation part 35.1792146 magnetization free energy = -0.676105998073E+03 energy without entropy= -0.676105998073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3920 2 -35.3920 3 -35.1444 4 -35.1444 5 -35.0782 6 -35.0782 7 -35.0782 8 -35.0782 9 -39.2219 10 -39.6579 11 -39.0571 12 -39.0571 13 -38.9198 14 -38.9198 15 -38.9198 16 -38.9198 17 -95.0189 18 -95.0189 19 -95.0189 20 -95.0189 21 -94.8617 22 -94.8617 23 -94.8617 24 -94.8617 25 -93.8868 26 -93.8868 27 -93.5231 28 -93.5231 29 -93.3074 30 -93.3074 31 -93.3074 32 -93.3074 33 -74.3984 34 -74.3984 35 -74.3984 36 -74.3984 37 -74.4833 38 -74.4834 39 -74.4833 40 -74.4834 41 -74.5176 42 -74.5176 43 -74.5176 44 -74.5176 45 -74.6331 46 -74.6331 47 -74.6331 48 -74.6331 49 -74.5526 50 -74.5526 51 -74.5526 52 -74.5526 53 -74.5202 54 -74.5202 55 -74.5202 56 -74.5202 57 -74.5818 58 -74.5818 59 -74.5818 60 -74.5818 61 -74.1655 62 -74.1655 63 -74.1655 64 -74.1655 65 -75.9443 66 -75.9443 67 -75.4739 68 -75.4739 69 -75.2666 70 -75.2666 71 -75.2666 72 -75.2666 73 -74.8177 74 -74.8177 75 -74.8177 76 -74.8177 77 -75.1564 78 -75.1564 79 -75.1564 80 -75.1564 81 -75.0800 82 -75.0800 83 -75.0800 84 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9.24466 -0.000091 0.019223 0.029183 21.46039 2.74823 0.01176 0.000091 0.019223 -0.029183 11.69198 5.50240 0.07474 0.000091 -0.019223 -0.029183 6.98178 5.50240 9.30764 -0.000091 -0.019223 0.029183 3.84102 -0.00000 2.58564 0.039093 -0.000000 -0.009357 14.83274 -0.00000 6.79674 -0.039093 -0.000000 0.009357 2.09284 -0.00000 5.82274 0.011575 -0.000000 -0.043866 16.58092 -0.00000 3.55964 -0.011575 -0.000000 0.043866 22.89454 6.45234 1.19437 0.062393 -0.004189 -0.040080 15.31604 6.45234 8.06206 -0.062393 -0.004189 0.040080 5.54763 1.79830 8.12503 -0.062393 0.004189 0.040080 13.12613 1.79830 1.25734 0.062393 0.004189 -0.040080 20.13698 3.80104 8.58315 0.052833 -0.082643 0.097456 18.07359 3.80104 0.67327 -0.052833 -0.082643 -0.097456 8.30518 4.44959 0.73625 -0.052833 0.082643 -0.097456 10.36857 4.44959 8.64613 0.052833 0.082643 0.097456 20.58394 4.45112 3.83945 0.060691 0.064422 0.061674 17.62664 4.45112 5.41698 -0.060691 0.064422 -0.061674 7.85823 3.79951 5.47995 -0.060691 -0.064422 -0.061674 10.81553 3.79951 3.90242 0.060691 -0.064422 0.061674 20.44012 5.22652 6.13408 -0.014352 -0.022025 -0.029659 17.77046 5.22652 3.12235 0.014352 -0.022025 0.029659 8.00205 3.02411 3.18532 0.014352 0.022025 0.029659 10.67171 3.02411 6.19705 -0.014352 0.022025 -0.029659 20.56837 6.85395 4.31581 -0.002688 -0.129782 -0.023477 17.64221 6.85395 4.94062 0.002688 -0.129782 0.023477 7.87380 1.39668 5.00359 0.002688 0.129782 0.023477 10.79996 1.39668 4.37878 -0.002688 0.129782 -0.023477 20.08335 1.40669 9.08141 -0.012599 0.067901 -0.027406 18.12722 1.40669 0.17502 0.012599 0.067901 0.027406 8.35881 6.84394 0.23799 0.012599 -0.067901 0.027406 10.31494 6.84394 9.14439 -0.012599 -0.067901 -0.027406 20.93788 3.05419 1.38314 -0.017709 -0.004557 0.031439 17.27269 3.05419 7.87329 0.017709 -0.004557 -0.031439 7.50428 5.19645 7.93626 0.017709 0.004557 -0.031439 11.16947 5.19645 1.44611 -0.017709 0.004557 0.031439 22.49303 5.54884 4.88766 -0.059017 -0.066044 -0.042978 15.71754 5.54884 4.36877 0.059017 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6.24960 0.070925 0.062976 -0.091052 18.89797 2.24575 3.00682 -0.070925 0.062976 0.091052 9.12956 6.00489 3.06980 -0.070925 -0.062976 0.091052 9.54420 6.00489 6.31258 0.070925 -0.062976 -0.091052 3.53894 3.05792 3.22993 -0.063440 0.048351 -0.019597 15.13482 3.05792 6.15244 0.063440 0.048351 0.019597 24.90323 5.19272 6.08947 0.063440 -0.048351 0.019597 13.30735 5.19272 3.16696 -0.063440 -0.048351 -0.019597 11.98660 -0.00000 7.92237 -0.036903 -0.000000 -0.029362 6.68716 -0.00000 1.46000 0.036903 -0.000000 0.029362 1.66388 -0.00000 2.26147 -0.008299 -0.000000 -0.069710 17.00987 -0.00000 7.12090 0.008299 -0.000000 0.069710 0.38854 -0.00000 3.14657 0.063183 -0.000000 -0.009266 18.28522 -0.00000 6.23581 -0.063183 -0.000000 0.009266 10.56938 -0.00000 7.17735 0.224150 -0.000000 -0.041270 8.10437 -0.00000 2.20503 -0.224150 -0.000000 0.041270 9.04393 -0.00000 7.51485 -0.001039 -0.000000 0.018036 9.62983 -0.00000 1.86752 0.001039 -0.000000 -0.018036 4.21610 2.53879 6.85170 0.030379 -0.031893 0.016112 14.45766 2.53879 2.53067 -0.030379 -0.031893 -0.016112 24.22607 5.71184 2.46770 -0.030379 0.031893 -0.016112 13.98451 5.71184 6.78873 0.030379 0.031893 0.016112 3.01144 2.11857 5.91404 -0.029077 -0.083594 -0.014863 15.66232 2.11857 3.46834 0.029077 -0.083594 0.014863 25.43073 6.13207 3.40537 0.029077 0.083594 0.014863 12.77984 6.13207 5.85106 -0.029077 0.083594 -0.014863 20.87064 6.01736 1.29509 0.028865 -0.044368 -0.016856 17.33993 6.01736 7.96134 -0.028865 -0.044368 0.016856 7.57152 2.23327 8.02431 -0.028865 0.044368 0.016856 11.10223 2.23327 1.35807 0.028865 0.044368 -0.016856 19.72137 6.48246 2.25100 0.020866 -0.028245 -0.020151 18.48920 6.48246 7.00543 -0.020866 -0.028245 0.020151 8.72079 1.76818 7.06840 -0.020866 0.028245 0.020151 9.95297 1.76818 2.31397 0.020866 0.028245 -0.020151 20.17619 1.84546 6.01701 -0.023631 -0.036747 -0.014743 18.03438 1.84546 3.23941 0.023631 -0.036747 0.014743 8.26597 6.40517 3.30239 0.023631 0.036747 0.014743 10.40778 6.40517 6.07999 -0.023631 0.036747 -0.014743 18.92289 1.65731 6.93264 0.063813 -0.009469 -0.026803 19.28769 1.65731 2.32379 -0.063813 -0.009469 0.026803 9.51928 6.59332 2.38677 -0.063813 0.009469 0.026803 9.15448 6.59332 6.99561 0.063813 0.009469 -0.026803 3.67880 2.08333 3.16130 -0.043595 0.014110 -0.042967 14.99496 2.08333 6.22107 0.043595 0.014110 0.042967 24.76337 6.16731 6.15810 0.043595 -0.014110 0.042967 13.44721 6.16731 3.09833 -0.043595 -0.014110 -0.042967 22.23568 3.23502 2.60471 0.100075 -0.037653 0.035207 15.97489 3.23502 6.65172 -0.100075 -0.037653 -0.035207 6.20648 5.01561 6.71469 -0.100075 0.037653 -0.035207 12.46728 5.01561 2.66768 0.100075 0.037653 0.035207 12.91370 -0.00000 7.56869 0.008462 -0.000000 0.062947 5.76006 -0.00000 1.81368 -0.008462 -0.000000 -0.062947 12.01093 -0.00000 8.90286 0.046361 -0.000000 0.004261 6.66283 -0.00000 0.47951 -0.046361 -0.000000 -0.004261 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1854699869 eV energy without entropy= -688.1854699869 energy(sigma->0) = -688.18546999 d Force = 0.1159804E-01[ 0.943E-02, 0.138E-01] d Energy = 0.1177457E-01-0.177E-03 d Force = 0.3469585E+01[ 0.350E+01, 0.344E+01] d Ewald = 0.3020491E+01 0.449E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011775 1 .order -0.011738 -0.013967 -0.009509 (g-gl).g = 0.788E-01 g.g = 0.707E-01 gl.gl = 0.636E-01 g(Force) = 0.699E-01 g(Stress)= 0.740E-03 ortho =-0.308E-03 gamma = 1.23930 trial = 0.19873 opt step = 0.62262 (harmonic = 0.62262) maximal distance =0.03138999 next E = -688.195575 (d E = -0.02188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1548976E-01 (-0.1357108E+01) number of electron 560.0000023 magnetization augmentation part 35.1684055 magnetization free energy = -0.676090504564E+03 energy without entropy= -0.676090504564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2443979E-01 (-0.3017402E-01) number of electron 560.0000023 magnetization augmentation part 35.1644838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9333 0.9333 free energy = -0.676114944358E+03 energy without entropy= -0.676114944358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2237394E-02 (-0.6939866E-03) number of electron 560.0000023 magnetization augmentation part 35.1631594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 1.0723 1.6089 free energy = -0.676112706964E+03 energy without entropy= -0.676112706964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6131860E-03 (-0.4419389E-03) number of electron 560.0000023 magnetization augmentation part 35.1633539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 2.1617 1.0132 1.0132 free energy = -0.676112093778E+03 energy without entropy= -0.676112093778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8316420E-08 (-0.6682750E-04) number of electron 560.0000023 magnetization augmentation part 35.1633524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.4532 1.0927 1.0927 0.8491 free energy = -0.676112093786E+03 energy without entropy= -0.676112093786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1731115E-04 (-0.1810218E-04) number of electron 560.0000023 magnetization augmentation part 35.1634736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.3873 1.2127 1.2127 1.0378 1.0378 free energy = -0.676112111097E+03 energy without entropy= -0.676112111097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4781614E-05 (-0.2286403E-05) number of electron 560.0000023 magnetization augmentation part 35.1634736 magnetization free energy = -0.676112106316E+03 energy without entropy= -0.676112106316E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4049 2 -35.4049 3 -35.1500 4 -35.1500 5 -35.0763 6 -35.0763 7 -35.0763 8 -35.0763 9 -39.2199 10 -39.6751 11 -39.0497 12 -39.0497 13 -38.9221 14 -38.9221 15 -38.9221 16 -38.9221 17 -95.0210 18 -95.0210 19 -95.0210 20 -95.0210 21 -94.8693 22 -94.8693 23 -94.8693 24 -94.8693 25 -93.8993 26 -93.8993 27 -93.5313 28 -93.5313 29 -93.3131 30 -93.3131 31 -93.3131 32 -93.3131 33 -74.4135 34 -74.4135 35 -74.4135 36 -74.4135 37 -74.4783 38 -74.4783 39 -74.4783 40 -74.4783 41 -74.5088 42 -74.5088 43 -74.5088 44 -74.5088 45 -74.6396 46 -74.6396 47 -74.6396 48 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129 -38.8976 130 -38.8976 E-fermi : -0.3250 XC(G=0): -8.5217 alpha+bet : -7.6903 Fermi energy: -0.3250053791 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1254 2.00000 2 -28.1254 2.00000 3 -27.8843 2.00000 4 -27.8843 2.00000 5 -27.8067 2.00000 6 -27.8067 2.00000 7 -27.7997 2.00000 8 -27.7997 2.00000 9 -23.4256 2.00000 10 -23.4154 2.00000 11 -23.3602 2.00000 12 -23.3570 2.00000 13 -23.2604 2.00000 14 -23.2533 2.00000 15 -23.1976 2.00000 16 -23.1919 2.00000 17 -20.6583 2.00000 18 -20.6504 2.00000 19 -20.3526 2.00000 20 -20.3364 2.00000 21 -19.9569 2.00000 22 -19.9538 2.00000 23 -19.8871 2.00000 24 -19.8767 2.00000 25 -19.8681 2.00000 26 -19.8611 2.00000 27 -19.7985 2.00000 28 -19.7872 2.00000 29 -19.7759 2.00000 30 -19.7747 2.00000 31 -19.7541 2.00000 32 -19.7339 2.00000 33 -19.7114 2.00000 34 -19.7026 2.00000 35 -19.6076 2.00000 36 -19.6023 2.00000 37 -19.4944 2.00000 38 -19.4894 2.00000 39 -19.2922 2.00000 40 -19.2551 2.00000 41 -19.2225 2.00000 42 -19.2113 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-0.031182 0.022995 0.000377 12.47150 5.01404 2.66519 0.031182 0.022995 -0.000377 12.91756 -0.00000 7.57249 -0.023411 -0.000000 0.072696 5.75548 -0.00000 1.81137 0.023411 -0.000000 -0.072696 12.00985 -0.00000 8.90523 0.044625 -0.000000 -0.034579 6.66318 -0.00000 0.47862 -0.044625 -0.000000 0.034579 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1958406104 eV energy without entropy= -688.1958406104 energy(sigma->0) = -688.19584061 d Force = 0.1025097E-01[ 0.384E-03, 0.201E-01] d Energy = 0.1037062E-01-0.120E-03 d Force = 0.7616922E+01[ 0.777E+01, 0.746E+01] d Ewald = 0.6698208E+01 0.919E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6480387E-03 (-0.4928309E+00) number of electron 560.0000015 magnetization augmentation part 35.1676523 magnetization free energy = -0.676112759136E+03 energy without entropy= -0.676112759136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.9309396E-02 (-0.1137686E-01) number of electron 560.0000015 magnetization augmentation part 35.1709971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 0.9823 free energy = -0.676122068532E+03 energy without entropy= -0.676122068532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8162136E-03 (-0.2574421E-03) number of electron 560.0000015 magnetization augmentation part 35.1749470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 1.0804 1.7692 free energy = -0.676121252318E+03 energy without entropy= -0.676121252318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2099809E-03 (-0.1779795E-03) number of electron 560.0000015 magnetization augmentation part 35.1764216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.2161 0.9985 0.9985 free energy = -0.676121042337E+03 energy without entropy= -0.676121042337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3291228E-05 (-0.2659459E-04) number of electron 560.0000015 magnetization augmentation part 35.1751403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.4687 1.1133 1.1133 0.8353 free energy = -0.676121039046E+03 energy without entropy= -0.676121039046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5951370E-05 (-0.8653135E-05) number of electron 560.0000015 magnetization augmentation part 35.1751403 magnetization free energy = -0.676121044998E+03 energy without entropy= -0.676121044998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4074 2 -35.4074 3 -35.1538 4 -35.1538 5 -35.0754 6 -35.0754 7 -35.0754 8 -35.0754 9 -39.2148 10 -39.6844 11 -39.0381 12 -39.0381 13 -38.9300 14 -38.9300 15 -38.9300 16 -38.9300 17 -95.0157 18 -95.0157 19 -95.0157 20 -95.0157 21 -94.8667 22 -94.8667 23 -94.8667 24 -94.8667 25 -93.9064 26 -93.9064 27 -93.5347 28 -93.5347 29 -93.3097 30 -93.3097 31 -93.3097 32 -93.3097 33 -74.4135 34 -74.4135 35 -74.4135 36 -74.4135 37 -74.4790 38 -74.4790 39 -74.4790 40 -74.4790 41 -74.5196 42 -74.5196 43 -74.5196 44 -74.5196 45 -74.6337 46 -74.6337 47 -74.6337 48 -74.6337 49 -74.5597 50 -74.5597 51 -74.5597 52 -74.5597 53 -74.5156 54 -74.5156 55 -74.5156 56 -74.5156 57 -74.5824 58 -74.5824 59 -74.5824 60 -74.5824 61 -74.1649 62 -74.1649 63 -74.1649 64 -74.1649 65 -75.9111 66 -75.9111 67 -75.4097 68 -75.4097 69 -75.2582 70 -75.2582 71 -75.2582 72 -75.2582 73 -74.8359 74 -74.8359 75 -74.8359 76 -74.8359 77 -75.1369 78 -75.1369 79 -75.1369 80 -75.1369 81 -75.0803 82 -75.0803 83 -75.0803 84 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2910089 Edisp (eV): -12.08897 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.38544 1127.38544 1127.38544 Ewald -5043.06098 -7825.73326 -7753.78782 0.00000 0.00000 371.34225 Hartree 5987.56269 4117.97613 4230.05582 0.00001 -0.00003 327.57727 E(xc) -2507.18893 -2512.63925 -2511.81766 0.00010 0.00001 0.66868 Local -9144.64878 -4705.36012 -4831.17109 0.00120 0.00007 -714.05830 n-local -685.56851 -692.00328 -694.09826 0.00265 -0.00100 -1.69035 augment 154.97159 168.00102 163.14387 -0.00065 0.00015 1.80008 Kinetic 10124.16221 10335.61754 10283.68968 0.06786 0.00365 14.06690 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.13739 -13.50067 -13.94299 -0.00000 0.00000 0.42362 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0.020630 0.013753 18.89770 2.23161 2.99556 -0.024719 0.020630 -0.013753 9.12700 6.00593 3.06432 -0.024719 -0.020630 -0.013753 9.54559 6.00593 6.31906 0.024719 -0.020630 0.013753 3.53791 3.04866 3.23417 0.048567 0.011096 0.030988 15.13467 3.04866 6.14922 -0.048567 0.011096 -0.030988 24.90537 5.18888 6.08045 -0.048567 -0.011096 -0.030988 13.30861 5.18888 3.16540 0.048567 -0.011096 0.030988 11.98919 -0.00000 7.92355 -0.003822 0.000000 0.005570 6.68339 -0.00000 1.45983 0.003822 0.000000 -0.005570 1.67529 -0.00000 2.24675 0.080380 0.000000 -0.059308 16.99730 -0.00000 7.13663 -0.080380 0.000000 0.059308 0.42105 -0.00000 3.15876 0.083388 0.000000 -0.082200 18.25154 -0.00000 6.22463 -0.083388 0.000000 0.082200 10.58328 -0.00000 7.17263 0.078326 0.000000 -0.128488 8.08931 -0.00000 2.21075 -0.078326 0.000000 0.128488 9.06077 -0.00000 7.51436 -0.030211 0.000000 0.029333 9.61181 -0.00000 1.86902 0.030211 0.000000 -0.029333 4.20844 2.53570 6.85637 -0.003831 0.005844 -0.031205 14.46414 2.53570 2.52702 0.003831 0.005844 0.031205 24.23484 5.70184 2.45825 0.003831 -0.005844 0.031205 13.97914 5.70184 6.78761 -0.003831 -0.005844 -0.031205 3.00211 2.11665 5.91854 0.043861 0.020180 0.000978 15.67047 2.11665 3.46484 -0.043861 0.020180 -0.000978 25.44117 6.12089 3.39608 -0.043861 -0.020180 -0.000978 12.77281 6.12089 5.84978 0.043861 -0.020180 0.000978 20.87843 6.00725 1.28688 -0.001599 -0.062877 -0.052385 17.33556 6.00725 7.95897 0.001599 -0.062877 0.052385 7.56486 2.23029 8.02774 0.001599 0.062877 0.052385 11.10773 2.23029 1.35565 -0.001599 0.062877 -0.052385 19.75231 6.46993 2.25911 -0.023004 0.005660 0.019499 18.46168 6.46993 6.98674 0.023004 0.005660 -0.019499 8.69098 1.76761 7.05551 0.023004 -0.005660 -0.019499 9.98161 1.76761 2.32788 -0.023004 -0.005660 0.019499 20.17827 1.83976 5.99673 -0.044337 -0.026911 -0.002676 18.03571 1.83976 3.24913 0.044337 -0.026911 0.002676 8.26501 6.39778 3.31790 0.044337 0.026911 0.002676 10.40757 6.39778 6.06549 -0.044337 0.026911 -0.002676 18.94962 1.63942 6.94701 0.110913 0.081312 -0.137594 19.26437 1.63942 2.29885 -0.110913 0.081312 0.137594 9.49367 6.59812 2.36761 -0.110913 -0.081312 0.137594 9.17891 6.59812 7.01577 0.110913 -0.081312 -0.137594 3.68108 2.07447 3.16280 -0.044577 0.027638 -0.037192 14.99151 2.07447 6.22058 0.044577 0.027638 0.037192 24.76221 6.16307 6.15182 0.044577 -0.027638 0.037192 13.45178 6.16307 3.09404 -0.044577 -0.027638 -0.037192 22.24484 3.22475 2.59477 -0.023489 -0.003960 -0.028409 15.96914 3.22475 6.65108 0.023489 -0.003960 0.028409 6.19844 5.01279 6.71985 0.023489 0.003960 0.028409 12.47414 5.01279 2.66354 -0.023489 0.003960 -0.028409 12.91930 -0.00000 7.57450 -0.023943 0.000000 0.062925 5.75328 -0.00000 1.80889 0.023943 0.000000 -0.062925 12.00987 -0.00000 8.90478 0.035862 0.000000 -0.022143 6.66272 -0.00000 0.47860 -0.035862 0.000000 0.022143 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2100117309 eV energy without entropy= -688.2100117309 energy(sigma->0) = -688.21001173 d Force = 0.1401387E-01[ 0.105E-01, 0.175E-01] d Energy = 0.1417112E-01-0.157E-03 d Force =-0.7369521E+01[-0.734E+01,-0.740E+01] d Ewald =-0.5505736E+01-0.186E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014171 1 .order -0.014158 -0.017867 -0.010449 (g-gl).g = 0.573E-01 g.g = 0.626E-01 gl.gl = 0.707E-01 g(Force) = 0.611E-01 g(Stress)= 0.148E-02 ortho = 0.506E-03 gamma = 0.81040 trial = 0.28351 opt step = 0.68284 (harmonic = 0.68284) maximal distance =0.03102530 next E = -688.217358 (d E = -0.02152) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1598747E-01 (-0.9776980E+00) number of electron 560.0000006 magnetization augmentation part 35.1800212 magnetization free energy = -0.676105051579E+03 energy without entropy= -0.676105051579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1846927E-01 (-0.2251905E-01) number of electron 560.0000006 magnetization augmentation part 35.1849011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.676123520845E+03 energy without entropy= -0.676123520845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1603061E-02 (-0.5074153E-03) number of electron 560.0000006 magnetization augmentation part 35.1901798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 1.0765 1.7906 free energy = -0.676121917783E+03 energy without entropy= -0.676121917783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.4017287E-03 (-0.3469319E-03) number of electron 560.0000006 magnetization augmentation part 35.1920787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.2206 1.0002 1.0002 free energy = -0.676121516055E+03 energy without entropy= -0.676121516055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5743030E-05 (-0.5186368E-04) number of electron 560.0000006 magnetization augmentation part 35.1902632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 2.4631 1.1183 1.1183 0.8349 free energy = -0.676121510312E+03 energy without entropy= -0.676121510312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1099338E-04 (-0.1686962E-04) number of electron 560.0000006 magnetization augmentation part 35.1895922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.4677 1.1544 1.1544 0.9970 0.9970 free energy = -0.676121521305E+03 energy without entropy= -0.676121521305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3048161E-05 (-0.1529566E-05) number of electron 560.0000006 magnetization augmentation part 35.1895922 magnetization free energy = -0.676121518257E+03 energy without entropy= -0.676121518257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4096 2 -35.4096 3 -35.1587 4 -35.1587 5 -35.0737 6 -35.0737 7 -35.0737 8 -35.0737 9 -39.2080 10 -39.6973 11 -39.0213 12 -39.0213 13 -38.9415 14 -38.9415 15 -38.9415 16 -38.9415 17 -95.0093 18 -95.0093 19 -95.0093 20 -95.0093 21 -94.8632 22 -94.8632 23 -94.8632 24 -94.8632 25 -93.9162 26 -93.9162 27 -93.5390 28 -93.5390 29 -93.3045 30 -93.3045 31 -93.3045 32 -93.3045 33 -74.4126 34 -74.4126 35 -74.4126 36 -74.4126 37 -74.4795 38 -74.4795 39 -74.4795 40 -74.4795 41 -74.5323 42 -74.5323 43 -74.5323 44 -74.5323 45 -74.6299 46 -74.6299 47 -74.6299 48 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129 -38.9083 130 -38.9083 E-fermi : -0.3235 XC(G=0): -8.5226 alpha+bet : -7.6945 Fermi energy: -0.3234552840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1294 2.00000 2 -28.1294 2.00000 3 -27.8928 2.00000 4 -27.8928 2.00000 5 -27.8043 2.00000 6 -27.8043 2.00000 7 -27.7973 2.00000 8 -27.7973 2.00000 9 -23.4649 2.00000 10 -23.4551 2.00000 11 -23.3991 2.00000 12 -23.3961 2.00000 13 -23.2795 2.00000 14 -23.2726 2.00000 15 -23.2169 2.00000 16 -23.2114 2.00000 17 -20.6201 2.00000 18 -20.6118 2.00000 19 -20.2881 2.00000 20 -20.2723 2.00000 21 -19.9509 2.00000 22 -19.9479 2.00000 23 -19.8913 2.00000 24 -19.8789 2.00000 25 -19.8620 2.00000 26 -19.8534 2.00000 27 -19.8095 2.00000 28 -19.7961 2.00000 29 -19.7839 2.00000 30 -19.7831 2.00000 31 -19.7688 2.00000 32 -19.7465 2.00000 33 -19.7171 2.00000 34 -19.7101 2.00000 35 -19.6561 2.00000 36 -19.6500 2.00000 37 -19.5141 2.00000 38 -19.5072 2.00000 39 -19.3114 2.00000 40 -19.2763 2.00000 41 -19.2427 2.00000 42 -19.2328 2.00000 43 -19.2083 2.00000 44 -19.1990 2.00000 45 -19.1980 2.00000 46 -19.1842 2.00000 47 -19.1743 2.00000 48 -19.1296 2.00000 49 -19.1201 2.00000 50 -19.1143 2.00000 51 -19.1022 2.00000 52 -19.0854 2.00000 53 -19.0742 2.00000 54 -19.0594 2.00000 55 -19.0196 2.00000 56 -18.9971 2.00000 57 -18.9932 2.00000 58 -18.9846 2.00000 59 -18.9660 2.00000 60 -18.9545 2.00000 61 -18.9106 2.00000 62 -18.8949 2.00000 63 -13.5488 2.00000 64 -13.5479 2.00000 65 -13.0711 2.00000 66 -13.0709 2.00000 67 -13.0297 2.00000 68 -13.0281 2.00000 69 -12.9044 2.00000 70 -12.9034 2.00000 71 -11.6427 2.00000 72 -11.6427 2.00000 73 -11.6295 2.00000 74 -11.6273 2.00000 75 -11.6023 2.00000 76 -11.6022 2.00000 77 -11.4271 2.00000 78 -11.4231 2.00000 79 -11.4008 2.00000 80 -11.4001 2.00000 81 -11.3933 2.00000 82 -11.3905 2.00000 83 -11.3825 2.00000 84 -11.3788 2.00000 85 -11.3444 2.00000 86 -11.3430 2.00000 87 -11.3111 2.00000 88 -11.3092 2.00000 89 -11.2978 2.00000 90 -11.2977 2.00000 91 -11.2942 2.00000 92 -11.2896 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2.00000 143 -6.2532 2.00000 144 -6.2432 2.00000 145 -6.1162 2.00000 146 -6.0922 2.00000 147 -5.9203 2.00000 148 -5.8675 2.00000 149 -5.6333 2.00000 150 -5.6275 2.00000 151 -5.4833 2.00000 152 -5.4324 2.00000 153 -5.4288 2.00000 154 -5.3898 2.00000 155 -5.0736 2.00000 156 -5.0078 2.00000 157 -4.9836 2.00000 158 -4.7956 2.00000 159 -4.7448 2.00000 160 -4.7030 2.00000 161 -4.6594 2.00000 162 -4.5700 2.00000 163 -4.5573 2.00000 164 -4.4392 2.00000 165 -4.4085 2.00000 166 -4.3834 2.00000 167 -4.2520 2.00000 168 -4.2318 2.00000 169 -3.9972 2.00000 170 -3.8895 2.00000 171 -3.7338 2.00000 172 -3.7179 2.00000 173 -3.6282 2.00000 174 -3.6199 2.00000 175 -3.6012 2.00000 176 -3.5954 2.00000 177 -3.5750 2.00000 178 -3.5152 2.00000 179 -3.5101 2.00000 180 -3.4867 2.00000 181 -3.4538 2.00000 182 -3.4142 2.00000 183 -3.3629 2.00000 184 -3.3454 2.00000 185 -3.3340 2.00000 186 -3.3131 2.00000 187 -3.2651 2.00000 188 -3.2190 2.00000 189 -3.2138 2.00000 190 -3.1503 2.00000 191 -3.1222 2.00000 192 -3.1186 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2.00000 243 -1.3409 2.00000 244 -1.3191 2.00000 245 -1.2934 2.00000 246 -1.2389 2.00000 247 -1.2231 2.00000 248 -1.2058 2.00000 249 -1.1761 2.00000 250 -1.1705 2.00000 251 -1.1403 2.00000 252 -1.1135 2.00000 253 -1.1123 2.00000 254 -1.1043 2.00000 255 -1.0914 2.00000 256 -1.0698 2.00000 257 -1.0224 2.00000 258 -1.0210 2.00000 259 -1.0188 2.00000 260 -1.0025 2.00000 261 -0.9913 2.00000 262 -0.9799 2.00000 263 -0.9692 2.00000 264 -0.9601 2.00000 265 -0.9254 2.00000 266 -0.9100 2.00000 267 -0.8908 2.00000 268 -0.8842 2.00000 269 -0.8580 2.00000 270 -0.8520 2.00000 271 -0.8439 2.00000 272 -0.8412 2.00000 273 -0.8110 2.00000 274 -0.7942 2.00000 275 -0.7127 2.00000 276 -0.6821 2.00000 277 -0.6794 2.00000 278 -0.6721 2.00000 279 -0.5898 2.00000 280 -0.5690 2.00000 281 4.3664 0.00000 282 5.3591 0.00000 283 5.6091 0.00000 284 6.0047 0.00000 285 6.1544 0.00000 286 6.2774 0.00000 287 6.3297 0.00000 288 6.4356 0.00000 289 6.4639 0.00000 290 6.5398 0.00000 291 6.8363 0.00000 292 6.8586 0.00000 293 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0.068737 12.47787 5.01103 2.66121 -0.101221 -0.023053 -0.068737 12.92175 -0.00000 7.57732 -0.024615 0.000000 0.049179 5.75020 -0.00000 1.80540 0.024615 0.000000 -0.049179 12.00989 -0.00000 8.90415 0.023471 0.000000 -0.004117 6.66206 -0.00000 0.47858 -0.023471 0.000000 0.004117 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2178312308 eV energy without entropy= -688.2178312308 energy(sigma->0) = -688.21783123 d Force = 0.8088354E-02[ 0.140E-02, 0.148E-01] d Energy = 0.7819500E-02 0.269E-03 d Force =-0.1027928E+02[-0.102E+02,-0.103E+02] d Ewald =-0.7621881E+01-0.266E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3530044E-02 (-0.7221273E+00) number of electron 560.0000006 magnetization augmentation part 35.1993465 magnetization free energy = -0.676125051349E+03 energy without entropy= -0.676125051349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1361474E-01 (-0.1660501E-01) number of electron 560.0000006 magnetization augmentation part 35.1919812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 0.9648 free energy = -0.676138666085E+03 energy without entropy= -0.676138666085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1178643E-02 (-0.3594379E-03) number of electron 560.0000006 magnetization augmentation part 35.1911738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 1.0250 1.7669 free energy = -0.676137487442E+03 energy without entropy= -0.676137487442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3014740E-03 (-0.2325621E-03) number of electron 560.0000006 magnetization augmentation part 35.1930379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.1841 0.9908 0.9908 free energy = -0.676137185968E+03 energy without entropy= -0.676137185968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6203991E-05 (-0.3467561E-04) number of electron 560.0000006 magnetization augmentation part 35.1926604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 2.3288 0.8444 1.1071 1.1071 free energy = -0.676137192172E+03 energy without entropy= -0.676137192172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1338369E-05 (-0.1040359E-04) number of electron 560.0000006 magnetization augmentation part 35.1925480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.3823 1.1425 1.1425 0.9920 0.9920 free energy = -0.676137193510E+03 energy without entropy= -0.676137193510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3278066E-05 (-0.9322713E-06) number of electron 560.0000006 magnetization augmentation part 35.1925480 magnetization free energy = -0.676137190232E+03 energy without entropy= -0.676137190232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4232 2 -35.4232 3 -35.1638 4 -35.1638 5 -35.0708 6 -35.0708 7 -35.0708 8 -35.0708 9 -39.2182 10 -39.7129 11 -39.0305 12 -39.0305 13 -38.9430 14 -38.9430 15 -38.9430 16 -38.9430 17 -95.0148 18 -95.0148 19 -95.0148 20 -95.0148 21 -94.8643 22 -94.8643 23 -94.8643 24 -94.8643 25 -93.9274 26 -93.9274 27 -93.5386 28 -93.5386 29 -93.2995 30 -93.2995 31 -93.2995 32 -93.2995 33 -74.3863 34 -74.3863 35 -74.3863 36 -74.3863 37 -74.4666 38 -74.4666 39 -74.4666 40 -74.4666 41 -74.5289 42 -74.5289 43 -74.5289 44 -74.5289 45 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6.72497 0.010620 -0.020813 0.005073 12.48128 5.00996 2.65867 -0.010620 -0.020813 -0.005073 12.92565 -0.00000 7.58166 -0.007169 0.000000 0.031957 5.74905 -0.00000 1.80198 0.007169 0.000000 -0.031957 12.01250 -0.00000 8.90479 0.008776 0.000000 0.012036 6.66220 -0.00000 0.47885 -0.008776 0.000000 -0.012036 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2342663545 eV energy without entropy= -688.2342663545 energy(sigma->0) = -688.23426635 d Force = 0.1650851E-01[ 0.110E-01, 0.220E-01] d Energy = 0.1643512E-01 0.734E-04 d Force =-0.1612382E+01[-0.156E+01,-0.166E+01] d Ewald =-0.2238185E+01 0.626E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016435 1 .order -0.016369 -0.021882 -0.010856 (g-gl).g = 0.570E-01 g.g = 0.585E-01 gl.gl = 0.626E-01 g(Force) = 0.573E-01 g(Stress)= 0.129E-02 ortho = 0.184E-02 gamma = 0.91061 trial = 0.36337 opt step = 0.69793 (harmonic = 0.72111) maximal distance =0.03117701 next E = -688.239315 (d E = -0.02148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5568528E-02 (-0.6118098E+00) number of electron 560.0000001 magnetization augmentation part 35.2013313 magnetization free energy = -0.676131624983E+03 energy without entropy= -0.676131624983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1153783E-01 (-0.1407483E-01) number of electron 560.0000001 magnetization augmentation part 35.1946367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.676143162813E+03 energy without entropy= -0.676143162813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1006927E-02 (-0.3043682E-03) number of electron 560.0000001 magnetization augmentation part 35.1940016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 1.0265 1.7569 free energy = -0.676142155885E+03 energy without entropy= -0.676142155885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2587241E-03 (-0.1948128E-03) number of electron 560.0000001 magnetization augmentation part 35.1957269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.1828 0.9946 0.9946 free energy = -0.676141897161E+03 energy without entropy= -0.676141897161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4737885E-05 (-0.2908817E-04) number of electron 560.0000001 magnetization augmentation part 35.1953728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.3324 0.8426 1.1078 1.1078 free energy = -0.676141901899E+03 energy without entropy= -0.676141901899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1029468E-05 (-0.8472795E-05) number of electron 560.0000001 magnetization augmentation part 35.1953728 magnetization free energy = -0.676141902928E+03 energy without entropy= -0.676141902928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4364 2 -35.4364 3 -35.1684 4 -35.1684 5 -35.0681 6 -35.0681 7 -35.0681 8 -35.0681 9 -39.2279 10 -39.7270 11 -39.0399 12 -39.0399 13 -38.9439 14 -38.9439 15 -38.9439 16 -38.9439 17 -95.0199 18 -95.0199 19 -95.0199 20 -95.0199 21 -94.8652 22 -94.8652 23 -94.8652 24 -94.8652 25 -93.9381 26 -93.9381 27 -93.5385 28 -93.5385 29 -93.2948 30 -93.2948 31 -93.2948 32 -93.2948 33 -74.3620 34 -74.3620 35 -74.3620 36 -74.3620 37 -74.4554 38 -74.4554 39 -74.4554 40 -74.4554 41 -74.5270 42 -74.5270 43 -74.5270 44 -74.5270 45 -74.6494 46 -74.6494 47 -74.6494 48 -74.6494 49 -74.5707 50 -74.5707 51 -74.5707 52 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-0.052835 12.48442 5.00897 2.65633 0.070786 -0.019246 0.052835 12.92924 -0.00000 7.58565 0.008480 0.000000 0.016423 5.74800 -0.00000 1.79884 -0.008480 0.000000 -0.016423 12.01491 -0.00000 8.90539 -0.004759 0.000000 0.026867 6.66233 -0.00000 0.47910 0.004759 0.000000 -0.026867 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2396469137 eV energy without entropy= -688.2396469137 energy(sigma->0) = -688.23964691 d Force = 0.5570428E-02[ 0.969E-03, 0.102E-01] d Energy = 0.5380559E-02 0.190E-03 d Force =-0.1393720E+01[-0.135E+01,-0.144E+01] d Ewald =-0.1944801E+01 0.551E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9174650E-02 (-0.5982664E+00) number of electron 559.9999992 magnetization augmentation part 35.2029884 magnetization free energy = -0.676151076549E+03 energy without entropy= -0.676151076549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1155839E-01 (-0.1456288E-01) number of electron 559.9999992 magnetization augmentation part 35.1849820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9468 0.9468 free energy = -0.676162634936E+03 energy without entropy= -0.676162634936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8744580E-03 (-0.3298370E-03) number of electron 559.9999992 magnetization augmentation part 35.1801971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 1.1410 1.6119 free energy = -0.676161760478E+03 energy without entropy= -0.676161760478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1805539E-03 (-0.2232319E-03) number of electron 559.9999992 magnetization augmentation part 35.1820115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 2.0992 1.0308 1.0308 free energy = -0.676161579925E+03 energy without entropy= -0.676161579925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1546461E-04 (-0.3501332E-04) number of electron 559.9999992 magnetization augmentation part 35.1831139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.4986 1.0970 1.0970 0.8307 free energy = -0.676161564460E+03 energy without entropy= -0.676161564460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5039692E-05 (-0.8690276E-05) number of electron 559.9999992 magnetization augmentation part 35.1831139 magnetization free energy = -0.676161569500E+03 energy without entropy= -0.676161569500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4445 2 -35.4445 3 -35.1720 4 -35.1720 5 -35.0670 6 -35.0670 7 -35.0670 8 -35.0670 9 -39.2272 10 -39.7395 11 -39.0385 12 -39.0385 13 -38.9572 14 -38.9572 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0.001272 0.000620 -0.002298 15.00035 2.06204 6.22303 -0.001272 0.000620 0.002298 24.78154 6.15519 6.14529 -0.001272 -0.000620 0.002298 13.46484 6.15519 3.08379 0.001272 -0.000620 -0.002298 22.27268 3.20869 2.57650 0.044483 0.033429 0.038712 15.97369 3.20869 6.65258 -0.044483 0.033429 -0.038712 6.19251 5.00854 6.73032 -0.044483 -0.033429 -0.038712 12.49149 5.00854 2.65424 0.044483 -0.033429 0.038712 12.93585 -0.00000 7.58935 0.018996 0.000000 0.003506 5.74815 -0.00000 1.79522 -0.018996 0.000000 -0.003506 12.01988 -0.00000 8.90581 -0.016638 0.000000 0.033651 6.66412 -0.00000 0.47875 0.016638 0.000000 -0.033651 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2554718728 eV energy without entropy= -688.2554718728 energy(sigma->0) = -688.25547187 d Force = 0.1540629E-01[ 0.117E-01, 0.191E-01] d Energy = 0.1582496E-01-0.419E-03 d Force = 0.3508713E+01[ 0.354E+01, 0.348E+01] d Ewald = 0.5501123E+00 0.296E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015825 1 .order -0.015644 -0.019683 -0.011606 (g-gl).g = 0.697E-01 g.g = 0.670E-01 gl.gl = 0.585E-01 g(Force) = 0.641E-01 g(Stress)= 0.296E-02 ortho = 0.201E-02 gamma = 1.19006 trial = 0.28359 opt step = 0.60086 (harmonic = 0.69110) maximal distance =0.03366758 next E = -688.262217 (d E = -0.02257) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5530882E-03 (-0.7487562E+00) number of electron 559.9999982 magnetization augmentation part 35.1915850 magnetization free energy = -0.676161011372E+03 energy without entropy= -0.676161011372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1446496E-01 (-0.1821366E-01) number of electron 559.9999982 magnetization augmentation part 35.1715474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.676175476332E+03 energy without entropy= -0.676175476332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1100874E-02 (-0.4153745E-03) number of electron 559.9999982 magnetization augmentation part 35.1661539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 1.1423 1.6034 free energy = -0.676174375458E+03 energy without entropy= -0.676174375458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2330234E-03 (-0.2783106E-03) number of electron 559.9999982 magnetization augmentation part 35.1681966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.1013 1.0265 1.0265 free energy = -0.676174142435E+03 energy without entropy= -0.676174142435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1940859E-04 (-0.4353814E-04) number of electron 559.9999982 magnetization augmentation part 35.1694270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.4978 1.0937 1.0937 0.8317 free energy = -0.676174123026E+03 energy without entropy= -0.676174123026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6112576E-05 (-0.1087382E-04) number of electron 559.9999982 magnetization augmentation part 35.1695058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.4089 1.0107 1.0107 1.1558 1.1558 free energy = -0.676174129139E+03 energy without entropy= -0.676174129139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6099239E-05 (-0.1160513E-05) number of electron 559.9999982 magnetization augmentation part 35.1695058 magnetization free energy = -0.676174123039E+03 energy without entropy= -0.676174123039E+03 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-.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26480 -0.00000 3.92559 -0.052624 0.000000 -0.009483 5.42677 -0.00000 5.45905 0.052624 0.000000 0.009483 2.95191 -0.00000 8.87260 -0.031929 0.000000 -0.026190 15.73967 -0.00000 0.51204 0.031929 0.000000 0.026190 22.63266 5.06337 7.88778 -0.007924 -0.011522 -0.011920 15.63172 5.06337 1.33638 0.007924 -0.011522 0.011920 5.84531 3.15023 1.41662 0.007924 0.011522 0.011920 12.84626 3.15023 7.96802 -0.007924 0.011522 -0.011920 9.34579 -0.00000 4.69232 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.45258 4.10680 4.73244 -0.000000 0.000000 0.000000 14.23899 4.10680 4.65220 -0.000000 0.000000 0.000000 19.36269 4.09006 2.22267 -0.037214 -0.037921 -0.019786 18.90169 4.09006 7.00148 0.037214 -0.037921 0.019786 9.11529 4.12354 7.08173 0.037214 0.037921 0.019786 9.57628 4.12354 2.30292 -0.037214 0.037921 -0.019786 21.02764 5.44870 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8.90628 -0.029942 0.000000 0.041058 6.66613 -0.00000 0.47837 0.029942 0.000000 -0.041058 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2637004999 eV energy without entropy= -688.2637004999 energy(sigma->0) = -688.26370050 d Force = 0.8453303E-02[ 0.386E-02, 0.131E-01] d Energy = 0.8228627E-02 0.225E-03 d Force = 0.4000037E+01[ 0.404E+01, 0.396E+01] d Ewald = 0.7094554E+00 0.329E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5744199E-03 (-0.7257770E-01) number of electron 559.9999980 magnetization augmentation part 35.1719962 magnetization free energy = -0.676174703559E+03 energy without entropy= -0.676174703559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1403759E-02 (-0.1777070E-02) number of electron 559.9999980 magnetization augmentation part 35.1658016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 0.9592 free energy = -0.676176107318E+03 energy without entropy= -0.676176107318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1110118E-03 (-0.4072179E-04) number of electron 559.9999980 magnetization augmentation part 35.1643592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 1.1324 1.6068 free energy = -0.676175996306E+03 energy without entropy= -0.676175996306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2315783E-04 (-0.2701174E-04) number of electron 559.9999980 magnetization augmentation part 35.1650157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.0971 1.0283 1.0283 free energy = -0.676175973148E+03 energy without entropy= -0.676175973148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2963025E-05 (-0.4148319E-05) number of electron 559.9999980 magnetization augmentation part 35.1650157 magnetization free energy = -0.676175970185E+03 energy without entropy= -0.676175970185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4558 2 -35.4558 3 -35.1780 4 -35.1780 5 -35.0655 6 -35.0655 7 -35.0655 8 -35.0655 9 -39.2255 10 -39.7588 11 -39.0345 12 -39.0345 13 -38.9783 14 -38.9783 15 -38.9783 16 -38.9783 17 -95.0477 18 -95.0477 19 -95.0477 20 -95.0477 21 -94.8817 22 -94.8817 23 -94.8817 24 -94.8817 25 -93.9540 26 -93.9540 27 -93.5644 28 -93.5644 29 -93.2902 30 -93.2902 31 -93.2902 32 -93.2902 33 -74.4163 34 -74.4163 35 -74.4163 36 -74.4163 37 -74.5036 38 -74.5036 39 -74.5036 40 -74.5036 41 -74.5663 42 -74.5663 43 -74.5663 44 -74.5663 45 -74.6574 46 -74.6574 47 -74.6574 48 -74.6574 49 -74.5811 50 -74.5811 51 -74.5811 52 -74.5811 53 -74.5399 54 -74.5399 55 -74.5399 56 -74.5399 57 -74.6034 58 -74.6034 59 -74.6034 60 -74.6034 61 -74.1767 62 -74.1767 63 -74.1767 64 -74.1767 65 -75.8299 66 -75.8299 67 -75.2862 68 -75.2862 69 -75.2551 70 -75.2551 71 -75.2551 72 -75.2551 73 -74.8418 74 -74.8418 75 -74.8418 76 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6.66675 -0.00000 0.47825 0.034028 -0.000000 -0.043600 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2641941060 eV energy without entropy= -688.2641941060 energy(sigma->0) = -688.26419411 d Force = 0.7582503E-03[ 0.318E-03, 0.120E-02] d Energy = 0.4936061E-03 0.265E-03 d Force = 0.1262485E+01[ 0.127E+01, 0.126E+01] d Ewald = 0.2414257E+00 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2681490E-02 (-0.1047910E+01) number of electron 559.9999977 magnetization augmentation part 35.1761608 magnetization free energy = -0.676173291658E+03 energy without entropy= -0.676173291658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2066106E-01 (-0.2440059E-01) number of electron 559.9999977 magnetization augmentation part 35.1663042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 0.9291 free energy = -0.676193952721E+03 energy without entropy= -0.676193952721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1332786E-02 (-0.4628541E-03) number of electron 559.9999977 magnetization augmentation part 35.1648120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 1.0132 1.8158 free energy = -0.676192619935E+03 energy without entropy= -0.676192619935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2680179E-03 (-0.4064548E-03) number of electron 559.9999977 magnetization augmentation part 35.1669196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.1501 0.9535 0.9535 free energy = -0.676192351917E+03 energy without entropy= -0.676192351917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1214149E-04 (-0.6106459E-04) number of electron 559.9999977 magnetization augmentation part 35.1665265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.3875 1.0783 1.0783 0.8308 free energy = -0.676192339776E+03 energy without entropy= -0.676192339776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5814261E-05 (-0.2106856E-04) number of electron 559.9999977 magnetization augmentation part 35.1662501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.4219 1.0764 1.0764 0.9695 0.9695 free energy = -0.676192345590E+03 energy without entropy= -0.676192345590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4276168E-05 (-0.1453117E-05) number of electron 559.9999977 magnetization augmentation part 35.1662501 magnetization free energy = -0.676192341314E+03 energy without entropy= -0.676192341314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4678 2 -35.4678 3 -35.1861 4 -35.1861 5 -35.0655 6 -35.0655 7 -35.0655 8 -35.0655 9 -39.2264 10 -39.7757 11 -39.0361 12 -39.0361 13 -38.9789 14 -38.9789 15 -38.9789 16 -38.9789 17 -95.0488 18 -95.0488 19 -95.0488 20 -95.0488 21 -94.8834 22 -94.8834 23 -94.8834 24 -94.8834 25 -93.9595 26 -93.9595 27 -93.5744 28 -93.5744 29 -93.2922 30 -93.2922 31 -93.2922 32 -93.2922 33 -74.4110 34 -74.4110 35 -74.4110 36 -74.4110 37 -74.5026 38 -74.5026 39 -74.5026 40 -74.5026 41 -74.5679 42 -74.5679 43 -74.5679 44 -74.5679 45 -74.6673 46 -74.6673 47 -74.6673 48 -74.6673 49 -74.5864 50 -74.5864 51 -74.5864 52 -74.5864 53 -74.5257 54 -74.5257 55 -74.5257 56 -74.5257 57 -74.5995 58 -74.5995 59 -74.5995 60 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0.711E-14 0.645E-11 0.556E-11 0.192E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26814 -0.00000 3.92324 -0.052159 -0.000000 -0.009703 5.43309 -0.00000 5.46086 0.052159 -0.000000 0.009703 2.94727 -0.00000 8.87331 -0.030097 -0.000000 -0.029360 15.75397 -0.00000 0.51080 0.030097 -0.000000 0.029360 22.64771 5.06132 7.88216 -0.009918 -0.013043 -0.012425 15.63928 5.06132 1.33583 0.009918 -0.013043 0.012425 5.84641 3.14605 1.41889 0.009918 0.013043 0.012425 12.85483 3.14605 7.96522 -0.009918 0.013043 -0.012425 9.35062 -0.00000 4.69205 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.45418 4.10368 4.73358 -0.000000 -0.000000 -0.000000 14.24706 4.10368 4.65052 -0.000000 -0.000000 -0.000000 19.37501 4.08522 2.21867 -0.023479 -0.020337 -0.030185 18.91198 4.08522 6.99932 0.023479 -0.020337 0.030185 9.11910 4.12215 7.08238 0.023479 0.020337 0.030185 9.58213 4.12215 2.30173 -0.023479 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17.29025 3.06986 7.87809 -0.059089 -0.076000 0.043662 7.49737 5.13751 7.96115 -0.059089 0.076000 0.043662 11.20387 5.13751 1.42295 0.059089 0.076000 -0.043662 22.52961 5.49938 4.87190 -0.114920 0.027161 -0.001040 15.75738 5.49938 4.34609 0.114920 0.027161 0.001040 5.96450 2.70799 4.42915 0.114920 -0.027161 0.001040 12.73673 2.70799 4.95496 -0.114920 -0.027161 -0.001040 3.40165 2.70929 0.13906 -0.047074 -0.035002 0.021649 15.29959 2.70929 9.24505 0.047074 -0.035002 -0.021649 25.09246 5.49808 9.16199 0.047074 0.035002 -0.021649 13.19452 5.49808 0.05600 -0.047074 0.035002 0.021649 0.72713 -0.00000 2.21246 0.004247 -0.000000 -0.086031 17.97410 -0.00000 7.17164 -0.004247 -0.000000 0.086031 9.72085 -0.00000 6.74174 -0.058212 -0.000000 -0.134155 8.98038 -0.00000 2.64236 0.058212 -0.000000 0.134155 3.55928 2.87672 6.17169 -0.019716 -0.025619 -0.001970 15.14195 2.87672 3.21242 0.019716 -0.025619 0.001970 24.93483 5.33065 3.12936 0.019716 0.025619 0.001970 13.35216 5.33065 6.08863 -0.019716 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0.018327 10.07178 1.76375 2.37081 0.074398 -0.003507 -0.018327 20.21196 1.82079 5.93861 0.004550 0.055956 -0.065485 18.07503 1.82079 3.27938 -0.004550 0.055956 0.065485 8.28215 6.38657 3.36244 -0.004550 -0.055956 0.065485 10.41908 6.38657 6.02166 0.004550 -0.055956 -0.065485 19.07018 1.60451 6.96317 -0.034765 0.076379 -0.051297 19.21681 1.60451 2.25482 0.034765 0.076379 0.051297 9.42393 6.60286 2.33788 0.034765 -0.076379 0.051297 9.27730 6.60286 7.04622 -0.034765 -0.076379 -0.051297 3.68685 2.05525 3.15977 0.004309 0.023843 0.006498 15.01439 2.05525 6.22433 -0.004309 0.023843 -0.006498 24.80726 6.15212 6.14128 -0.004309 -0.023843 -0.006498 13.47972 6.15212 3.07671 0.004309 -0.023843 0.006498 22.30260 3.20160 2.56617 -0.079087 0.067820 -0.032786 15.98439 3.20160 6.65182 0.079087 0.067820 0.032786 6.19151 5.00577 6.73487 0.079087 -0.067820 0.032786 12.50972 5.00577 2.64923 -0.079087 -0.067820 -0.032786 12.95359 -0.00000 7.59833 0.044745 -0.000000 -0.025871 5.74765 -0.00000 1.78577 -0.044745 -0.000000 0.025871 12.03227 -0.00000 8.90663 -0.041501 -0.000000 0.052105 6.66896 -0.00000 0.47747 0.041501 -0.000000 -0.052105 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2814847826 eV energy without entropy= -688.2814847826 energy(sigma->0) = -688.28148478 d Force = 0.1748512E-01[ 0.123E-01, 0.227E-01] d Energy = 0.1729068E-01 0.194E-03 d Force =-0.5210588E+01[-0.518E+01,-0.524E+01] d Ewald =-0.5562453E+01 0.352E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017291 1 .order -0.017269 -0.022261 -0.012277 (g-gl).g = 0.674E-01 g.g = 0.648E-01 gl.gl = 0.670E-01 g(Force) = 0.630E-01 g(Stress)= 0.184E-02 ortho = 0.180E-03 gamma = 1.00518 trial = 0.34254 opt step = 0.76373 (harmonic = 0.76373) maximal distance =0.04529123 next E = -688.289010 (d E = -0.02482) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2188707E-01 (-0.1585559E+01) number of electron 559.9999981 magnetization augmentation part 35.1790396 magnetization free energy = -0.676170458520E+03 energy without entropy= -0.676170458520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3123090E-01 (-0.3683701E-01) number of electron 559.9999981 magnetization augmentation part 35.1671780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.676201689422E+03 energy without entropy= -0.676201689422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2041132E-02 (-0.7033916E-03) number of electron 559.9999981 magnetization augmentation part 35.1649663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 1.0144 1.8132 free energy = -0.676199648290E+03 energy without entropy= -0.676199648290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4199423E-03 (-0.6111141E-03) number of electron 559.9999981 magnetization augmentation part 35.1673659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.1523 0.9551 0.9551 free energy = -0.676199228348E+03 energy without entropy= -0.676199228348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1505292E-04 (-0.9196165E-04) number of electron 559.9999981 magnetization augmentation part 35.1669063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.3852 1.0792 1.0792 0.8297 free energy = -0.676199213295E+03 energy without entropy= -0.676199213295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.9078569E-05 (-0.3132604E-04) number of electron 559.9999981 magnetization augmentation part 35.1665560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 2.4214 1.0831 1.0831 0.9679 0.9679 free energy = -0.676199222374E+03 energy without entropy= -0.676199222374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.6090799E-05 (-0.2380392E-05) number of electron 559.9999981 magnetization augmentation part 35.1665560 magnetization free energy = -0.676199216283E+03 energy without entropy= -0.676199216283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4831 2 -35.4831 3 -35.1967 4 -35.1967 5 -35.0657 6 -35.0657 7 -35.0657 8 -35.0657 9 -39.2275 10 -39.7962 11 -39.0384 12 -39.0384 13 -38.9788 14 -38.9788 15 -38.9788 16 -38.9788 17 -95.0498 18 -95.0498 19 -95.0498 20 -95.0498 21 -94.8852 22 -94.8852 23 -94.8852 24 -94.8852 25 -93.9663 26 -93.9663 27 -93.5867 28 -93.5867 29 -93.2950 30 -93.2950 31 -93.2950 32 -93.2950 33 -74.4041 34 -74.4041 35 -74.4041 36 -74.4041 37 -74.5011 38 -74.5011 39 -74.5011 40 -74.5011 41 -74.5695 42 -74.5695 43 -74.5695 44 -74.5695 45 -74.6796 46 -74.6796 47 -74.6796 48 -74.6796 49 -74.5931 50 -74.5931 51 -74.5931 52 -74.5931 53 -74.5080 54 -74.5080 55 -74.5080 56 -74.5080 57 -74.5944 58 -74.5943 59 -74.5944 60 -74.5943 61 -74.2205 62 -74.2205 63 -74.2205 64 -74.2205 65 -75.7856 66 -75.7856 67 -75.2405 68 -75.2405 69 -75.2361 70 -75.2361 71 -75.2361 72 -75.2361 73 -74.8385 74 -74.8385 75 -74.8385 76 -74.8385 77 -75.1979 78 -75.1979 79 -75.1979 80 -75.1979 81 -75.0894 82 -75.0893 83 -75.0894 84 -75.0893 85 -75.2370 86 -75.2370 87 -39.0300 88 -39.0300 89 -39.6043 90 -39.6043 91 -38.1471 92 -38.1471 93 -39.3323 94 -39.3323 95 -38.3241 96 -38.3241 97 -38.3241 98 -38.3241 99 -38.8671 100 -38.8672 101 -38.8671 102 -38.8672 103 -38.1383 104 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-688.28949045 d Force = 0.7562418E-02[ 0.167E-04, 0.151E-01] d Energy = 0.8005669E-02-0.443E-03 d Force =-0.6316910E+01[-0.627E+01,-0.637E+01] d Ewald =-0.6717930E+01 0.401E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8796127E-02 (-0.1132336E+01) number of electron 559.9999991 magnetization augmentation part 35.1705502 magnetization free energy = -0.676190426247E+03 energy without entropy= -0.676190426247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2228702E-01 (-0.2618560E-01) number of electron 559.9999991 magnetization augmentation part 35.1719386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.676212713265E+03 energy without entropy= -0.676212713265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1717060E-02 (-0.4974372E-03) number of electron 559.9999991 magnetization augmentation part 35.1749915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 1.0181 1.8872 free energy = -0.676210996205E+03 energy without entropy= -0.676210996205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3234799E-03 (-0.4572750E-03) number of electron 559.9999991 magnetization augmentation part 35.1775807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.1867 0.9711 0.9711 free energy = -0.676210672725E+03 energy without entropy= -0.676210672725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1737442E-04 (-0.6998608E-04) number of electron 559.9999991 magnetization augmentation part 35.1763316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.3717 1.1009 1.1009 0.8174 free energy = -0.676210655351E+03 energy without entropy= -0.676210655351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6421287E-05 (-0.2110898E-04) number of electron 559.9999991 magnetization augmentation part 35.1755441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 2.3891 1.1417 1.1417 0.9369 0.9369 free energy = -0.676210661772E+03 energy without entropy= -0.676210661772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.4102629E-05 (-0.1458720E-05) number of electron 559.9999991 magnetization augmentation part 35.1755441 magnetization free energy = -0.676210657670E+03 energy without entropy= -0.676210657670E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4919 2 -35.4919 3 -35.1900 4 -35.1900 5 -35.0544 6 -35.0544 7 -35.0544 8 -35.0544 9 -39.2210 10 -39.8104 11 -39.0428 12 -39.0428 13 -38.9874 14 -38.9874 15 -38.9874 16 -38.9874 17 -95.0443 18 -95.0443 19 -95.0443 20 -95.0443 21 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-.264E+01 -.545E-03 0.467E-07 0.453E-03 0.102E+02 0.224E-06 -.816E+02 -.104E+02 -.121E-11 0.898E+02 0.145E+00 0.000E+00 -.819E+01 0.735E-05 -.569E-07 0.295E-03 -.102E+02 -.224E-06 0.816E+02 0.104E+02 0.115E-11 -.898E+02 -.145E+00 0.000E+00 0.819E+01 -.735E-05 0.569E-07 -.295E-03 ----------------------------------------------------------------------------------------------- 0.452E-10 -.201E-09 -.191E-09 -.236E-12 -.589E-13 0.568E-13 0.799E-14 0.144E-13 0.533E-14 -.856E-11 0.139E-10 0.470E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27306 -0.00000 3.91843 -0.047655 0.000000 -0.011427 5.44555 -0.00000 5.46266 0.047655 0.000000 0.011427 2.93914 -0.00000 8.87097 -0.023788 0.000000 -0.033353 15.77947 -0.00000 0.51012 0.023788 0.000000 0.033353 22.67408 5.05604 7.87084 -0.012997 -0.017710 -0.008664 15.65275 5.05604 1.33569 0.012997 -0.017710 0.008664 5.84864 3.13821 1.42297 0.012997 0.017710 0.008664 12.86997 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6.22402 -0.011715 -0.070456 0.003113 24.83236 6.14571 6.13674 -0.011715 0.070456 0.003113 13.49447 6.14571 3.06979 0.011715 0.070456 -0.003113 22.32935 3.19549 2.55599 -0.080746 0.058395 -0.034527 15.99748 3.19549 6.65053 0.080746 0.058395 0.034527 6.19337 4.99876 6.73782 0.080746 -0.058395 0.034527 12.52524 4.99876 2.64328 -0.080746 -0.058395 -0.034527 12.97310 -0.00000 7.60425 0.032786 0.000000 -0.028656 5.74551 -0.00000 1.77685 -0.032786 0.000000 0.028656 12.04369 -0.00000 8.90616 -0.049401 0.000000 0.061997 6.67491 -0.00000 0.47493 0.049401 0.000000 -0.061997 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3078799378 eV energy without entropy= -688.3078799378 energy(sigma->0) = -688.30787994 d Force = 0.1680976E-01[ 0.108E-01, 0.228E-01] d Energy = 0.1838949E-01-0.158E-02 d Force =-0.1062571E+02[-0.106E+02,-0.106E+02] d Ewald =-0.7595879E+01-0.303E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018389 1 .order -0.018318 -0.024284 -0.012351 (g-gl).g = 0.767E-01 g.g = 0.820E-01 gl.gl = 0.648E-01 g(Force) = 0.786E-01 g(Stress)= 0.346E-02 ortho = 0.155E-02 gamma = 1.18291 trial = 0.28964 opt step = 0.56951 (harmonic = 0.58942) maximal distance =0.03957767 next E = -688.313912 (d E = -0.02442) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1896202E-01 (-0.1057068E+01) number of electron 559.9999999 magnetization augmentation part 35.1785634 magnetization free energy = -0.676191699754E+03 energy without entropy= -0.676191699754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2075576E-01 (-0.2441407E-01) number of electron 559.9999999 magnetization augmentation part 35.1800226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 0.9614 free energy = -0.676212455511E+03 energy without entropy= -0.676212455511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1611464E-02 (-0.4655404E-03) number of electron 559.9999999 magnetization augmentation part 35.1830635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0175 1.8913 free energy = -0.676210844047E+03 energy without entropy= -0.676210844047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3063829E-03 (-0.4294424E-03) number of electron 559.9999999 magnetization augmentation part 35.1855865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.1883 0.9707 0.9707 free energy = -0.676210537664E+03 energy without entropy= -0.676210537664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1727491E-04 (-0.6588984E-04) number of electron 559.9999999 magnetization augmentation part 35.1843662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 2.3705 1.1007 1.1007 0.8180 free energy = -0.676210520389E+03 energy without entropy= -0.676210520389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5667236E-05 (-0.2010336E-04) number of electron 559.9999999 magnetization augmentation part 35.1836146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 2.3883 1.1396 1.1396 0.9378 0.9378 free energy = -0.676210526056E+03 energy without entropy= -0.676210526056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3952417E-05 (-0.1391710E-05) number of electron 559.9999999 magnetization augmentation part 35.1836146 magnetization free energy = -0.676210522104E+03 energy without entropy= -0.676210522104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4997 2 -35.4997 3 -35.1825 4 -35.1825 5 -35.0425 6 -35.0425 7 -35.0425 8 -35.0425 9 -39.2150 10 -39.8248 11 -39.0473 12 -39.0473 13 -38.9964 14 -38.9964 15 -38.9964 16 -38.9964 17 -95.0393 18 -95.0393 19 -95.0393 20 -95.0393 21 -94.8901 22 -94.8901 23 -94.8901 24 -94.8901 25 -93.9705 26 -93.9705 27 -93.5863 28 -93.5863 29 -93.2838 30 -93.2838 31 -93.2838 32 -93.2838 33 -74.4244 34 -74.4244 35 -74.4244 36 -74.4244 37 -74.5011 38 -74.5011 39 -74.5011 40 -74.5011 41 -74.5392 42 -74.5392 43 -74.5392 44 -74.5392 45 -74.6760 46 -74.6760 47 -74.6760 48 -74.6760 49 -74.6075 50 -74.6076 51 -74.6075 52 -74.6076 53 -74.5627 54 -74.5627 55 -74.5627 56 -74.5627 57 -74.6095 58 -74.6095 59 -74.6095 60 -74.6095 61 -74.1653 62 -74.1653 63 -74.1653 64 -74.1653 65 -75.7578 66 -75.7578 67 -75.2075 68 -75.2075 69 -75.2215 70 -75.2215 71 -75.2215 72 -75.2215 73 -74.8442 74 -74.8442 75 -74.8442 76 -74.8442 77 -75.2266 78 -75.2266 79 -75.2266 80 -75.2266 81 -75.0801 82 -75.0801 83 -75.0801 84 -75.0801 85 -75.2126 86 -75.2126 87 -39.0163 88 -39.0163 89 -39.5456 90 -39.5456 91 -38.0967 92 -38.0967 93 -39.3282 94 -39.3282 95 -38.2961 96 -38.2961 97 -38.2961 98 -38.2961 99 -38.8778 100 -38.8778 101 -38.8778 102 -38.8778 103 -38.1804 104 -38.1804 105 -38.1804 106 -38.1804 107 -38.6596 108 -38.6595 109 -38.6596 110 -38.6595 111 -38.9098 112 -38.9098 113 -38.9098 114 -38.9098 115 -38.9414 116 -38.9413 117 -38.9414 118 -38.9413 119 -38.7025 120 -38.7025 121 -38.7025 122 -38.7025 123 -38.3183 124 -38.3184 125 -38.3183 126 -38.3184 127 -38.6740 128 -38.6740 129 -38.8885 130 -38.8885 E-fermi : -0.2248 XC(G=0): -8.5141 alpha+bet : -7.6812 Fermi energy: -0.2248356269 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2161 2.00000 2 -28.2161 2.00000 3 -27.9163 2.00000 4 -27.9162 2.00000 5 -27.7736 2.00000 6 -27.7736 2.00000 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----------------------------------------------------------------------------------- 13.27518 -0.00000 3.91597 -0.044811 0.000000 -0.012929 5.45154 -0.00000 5.46289 0.044811 0.000000 0.012929 2.93561 -0.00000 8.86861 -0.020171 0.000000 -0.033933 15.79110 -0.00000 0.51025 0.020171 0.000000 0.033933 22.68606 5.05307 7.86516 -0.012999 -0.020692 -0.004069 15.65907 5.05307 1.33579 0.012999 -0.020692 0.004069 5.84986 3.13457 1.42474 0.012999 0.020692 0.004069 12.87686 3.13457 7.95411 -0.012999 0.020692 -0.004069 9.36336 -0.00000 4.68943 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45876 4.09382 4.73391 -0.000000 0.000000 -0.000000 14.26796 4.09382 4.64495 -0.000000 0.000000 -0.000000 19.40569 4.07061 2.20808 -0.012927 0.035722 -0.001091 18.93944 4.07061 6.99287 0.012927 0.035722 0.001091 9.13023 4.11703 7.08182 0.012927 -0.035722 0.001091 9.59648 4.11703 2.29703 -0.012927 -0.035722 -0.001091 21.06552 5.41270 4.76495 -0.061029 -0.013184 0.012081 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-0.00000 0.47341 0.048016 0.000000 -0.061144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3144192045 eV energy without entropy= -688.3144192045 energy(sigma->0) = -688.31441920 d Force = 0.5010175E-02[-0.462E-03, 0.105E-01] d Energy = 0.6539267E-02-0.153E-02 d Force =-0.1022391E+02[-0.102E+02,-0.102E+02] d Ewald =-0.7280223E+01-0.294E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9441112E-02 (-0.1182530E+01) number of electron 560.0000005 magnetization augmentation part 35.1750175 magnetization free energy = -0.676201084944E+03 energy without entropy= -0.676201084944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2276315E-01 (-0.2690725E-01) number of electron 560.0000005 magnetization augmentation part 35.1804480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 0.9415 free energy = -0.676223848090E+03 energy without entropy= -0.676223848090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1880699E-02 (-0.5392142E-03) number of electron 560.0000005 magnetization augmentation part 35.1826502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 1.0452 1.7415 free energy = -0.676221967391E+03 energy without entropy= -0.676221967391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.3143833E-03 (-0.4171543E-03) number of electron 560.0000005 magnetization augmentation part 35.1832858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.0708 1.0203 1.0203 free energy = -0.676221653008E+03 energy without entropy= -0.676221653008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3880632E-05 (-0.6320397E-04) number of electron 560.0000005 magnetization augmentation part 35.1824965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 2.3876 1.0995 1.0995 0.8211 free energy = -0.676221649127E+03 energy without entropy= -0.676221649127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2012266E-04 (-0.1383132E-04) number of electron 560.0000005 magnetization augmentation part 35.1820150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.4013 1.0310 1.0310 1.1051 1.1051 free energy = -0.676221669250E+03 energy without entropy= -0.676221669250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1548164E-05 (-0.1182922E-05) number of electron 560.0000005 magnetization augmentation part 35.1820150 magnetization free energy = -0.676221667702E+03 energy without entropy= -0.676221667702E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5044 2 -35.5044 3 -35.1820 4 -35.1820 5 -35.0412 6 -35.0412 7 -35.0412 8 -35.0412 9 -39.2059 10 -39.8220 11 -39.0438 12 -39.0438 13 -38.9925 14 -38.9925 15 -38.9925 16 -38.9925 17 -95.0391 18 -95.0391 19 -95.0391 20 -95.0391 21 -94.8887 22 -94.8887 23 -94.8887 24 -94.8887 25 -93.9814 26 -93.9814 27 -93.5886 28 -93.5886 29 -93.2794 30 -93.2794 31 -93.2794 32 -93.2794 33 -74.4346 34 -74.4346 35 -74.4346 36 -74.4346 37 -74.5045 38 -74.5045 39 -74.5045 40 -74.5045 41 -74.5401 42 -74.5401 43 -74.5401 44 -74.5401 45 -74.6740 46 -74.6740 47 -74.6740 48 -74.6740 49 -74.6001 50 -74.6001 51 -74.6001 52 -74.6001 53 -74.5448 54 -74.5448 55 -74.5448 56 -74.5448 57 -74.6080 58 -74.6080 59 -74.6080 60 -74.6080 61 -74.1795 62 -74.1795 63 -74.1795 64 -74.1795 65 -75.7346 66 -75.7346 67 -75.2016 68 -75.2016 69 -75.2201 70 -75.2201 71 -75.2201 72 -75.2201 73 -74.8439 74 -74.8439 75 -74.8439 76 -74.8439 77 -75.2256 78 -75.2256 79 -75.2256 80 -75.2256 81 -75.0667 82 -75.0667 83 -75.0667 84 -75.0667 85 -75.1889 86 -75.1889 87 -38.9964 88 -38.9964 89 -39.5043 90 -39.5043 91 -38.1258 92 -38.1258 93 -39.3348 94 -39.3348 95 -38.3183 96 -38.3183 97 -38.3183 98 -38.3183 99 -38.8790 100 -38.8790 101 -38.8790 102 -38.8790 103 -38.1676 104 -38.1676 105 -38.1676 106 -38.1676 107 -38.6509 108 -38.6508 109 -38.6509 110 -38.6508 111 -38.8975 112 -38.8975 113 -38.8975 114 -38.8975 115 -38.9291 116 -38.9291 117 -38.9291 118 -38.9291 119 -38.6552 120 -38.6552 121 -38.6552 122 -38.6552 123 -38.2955 124 -38.2957 125 -38.2955 126 -38.2957 127 -38.6483 128 -38.6483 129 -38.8603 130 -38.8603 E-fermi : -0.2254 XC(G=0): -8.5153 alpha+bet : -7.6831 Fermi energy: -0.2253730007 k-point 1 : 0.0000 0.0000 0.0000 band 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-.543E-11 -.188E-10 -.323E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27767 -0.00000 3.91086 -0.041371 -0.000000 -0.013699 5.45854 -0.00000 5.46214 0.041371 -0.000000 0.013699 2.93051 -0.00000 8.86444 -0.016032 -0.000000 -0.035860 15.80570 -0.00000 0.50857 0.016032 -0.000000 0.035860 22.70018 5.04904 7.85505 -0.013857 -0.018902 -0.003787 15.66769 5.04904 1.33355 0.013857 -0.018902 0.003787 5.85186 3.13070 1.42575 0.013857 0.018902 0.003787 12.88435 3.13070 7.94725 -0.013857 0.018902 -0.003787 9.36810 -0.00000 4.68650 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.46019 4.08987 4.73260 -0.000000 -0.000000 0.000000 14.27602 4.08987 4.64040 -0.000000 -0.000000 0.000000 19.41767 4.06570 2.20137 -0.003519 0.032435 0.005248 18.95019 4.06570 6.98722 0.003519 0.032435 -0.005248 9.13436 4.11404 7.07943 0.003519 -0.032435 -0.005248 9.60184 4.11404 2.29358 -0.003519 -0.032435 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-0.004760 12.05332 -0.00000 8.90328 -0.032677 -0.000000 0.019075 6.68289 -0.00000 0.46972 0.032677 -0.000000 -0.019075 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3346454227 eV energy without entropy= -688.3346454227 energy(sigma->0) = -688.33464542 d Force = 0.1783943E-01[ 0.126E-01, 0.231E-01] d Energy = 0.2022622E-01-0.239E-02 d Force =-0.6400180E+01[-0.637E+01,-0.643E+01] d Ewald =-0.2597562E+01-0.380E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020226 1 .order -0.020091 -0.025177 -0.015005 (g-gl).g = 0.713E-01 g.g = 0.698E-01 gl.gl = 0.820E-01 g(Force) = 0.682E-01 g(Stress)= 0.164E-02 ortho = 0.347E-02 gamma = 0.86965 trial = 0.34561 opt step = 0.77781 (harmonic = 0.85546) maximal distance =0.04594289 next E = -688.344292 (d E = -0.02987) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3272138E-01 (-0.1848322E+01) number of electron 560.0000013 magnetization augmentation part 35.1709150 magnetization free energy = -0.676188947867E+03 energy without entropy= -0.676188947867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3557166E-01 (-0.4210470E-01) number of electron 560.0000013 magnetization augmentation part 35.1779011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 0.9417 free energy = -0.676224519526E+03 energy without entropy= -0.676224519526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2947016E-02 (-0.8449603E-03) number of electron 560.0000013 magnetization augmentation part 35.1801803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 1.0450 1.7426 free energy = -0.676221572510E+03 energy without entropy= -0.676221572510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.5003035E-03 (-0.6518855E-03) number of electron 560.0000013 magnetization augmentation part 35.1808248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 2.0703 1.0213 1.0213 free energy = -0.676221072207E+03 energy without entropy= -0.676221072207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7345479E-05 (-0.9896560E-04) number of electron 560.0000013 magnetization augmentation part 35.1798154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.3853 1.0987 1.0987 0.8216 free energy = -0.676221064861E+03 energy without entropy= -0.676221064861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3079879E-04 (-0.2128111E-04) number of electron 560.0000013 magnetization augmentation part 35.1792077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 2.3989 1.0460 1.0460 1.1029 1.1029 free energy = -0.676221095660E+03 energy without entropy= -0.676221095660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.2424735E-05 (-0.2038864E-05) number of electron 560.0000013 magnetization augmentation part 35.1792077 magnetization free energy = -0.676221093235E+03 energy without entropy= -0.676221093235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5107 2 -35.5107 3 -35.1821 4 -35.1821 5 -35.0408 6 -35.0408 7 -35.0408 8 -35.0408 9 -39.1949 10 -39.8172 11 -39.0396 12 -39.0396 13 -38.9868 14 -38.9868 15 -38.9868 16 -38.9868 17 -95.0388 18 -95.0388 19 -95.0388 20 -95.0388 21 -94.8867 22 -94.8867 23 -94.8867 24 -94.8867 25 -93.9952 26 -93.9952 27 -93.5914 28 -93.5914 29 -93.2745 30 -93.2745 31 -93.2745 32 -93.2745 33 -74.4473 34 -74.4473 35 -74.4473 36 -74.4473 37 -74.5091 38 -74.5091 39 -74.5091 40 -74.5091 41 -74.5412 42 -74.5412 43 -74.5412 44 -74.5412 45 -74.6716 46 -74.6716 47 -74.6716 48 -74.6716 49 -74.5903 50 -74.5903 51 -74.5903 52 -74.5903 53 -74.5220 54 -74.5220 55 -74.5220 56 -74.5220 57 -74.6060 58 -74.6060 59 -74.6060 60 -74.6060 61 -74.1971 62 -74.1971 63 -74.1971 64 -74.1971 65 -75.7033 66 -75.7033 67 -75.1951 68 -75.1951 69 -75.2188 70 -75.2188 71 -75.2188 72 -75.2188 73 -74.8416 74 -74.8416 75 -74.8416 76 -74.8416 77 -75.2222 78 -75.2222 79 -75.2222 80 -75.2222 81 -75.0499 82 -75.0499 83 -75.0499 84 -75.0499 85 -75.1601 86 -75.1601 87 -38.9686 88 -38.9686 89 -39.4485 90 -39.4485 91 -38.1642 92 -38.1642 93 -39.3427 94 -39.3427 95 -38.3476 96 -38.3476 97 -38.3476 98 -38.3476 99 -38.8808 100 -38.8808 101 -38.8808 102 -38.8808 103 -38.1497 104 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0.037805 0.192351 -0.014891 24.87545 6.13742 6.11954 0.037805 -0.192351 -0.014891 13.52085 6.13742 3.05362 -0.037805 -0.192351 0.014891 22.37184 3.18790 2.53151 0.063722 0.009333 0.047763 16.02446 3.18790 6.64164 -0.063722 0.009333 -0.047763 6.20034 4.98194 6.73791 -0.063722 -0.009333 -0.047763 12.54773 4.98194 2.62778 0.063722 -0.009333 0.047763 13.00607 -0.00000 7.60305 -0.056916 0.000000 0.033750 5.74200 -0.00000 1.76263 0.056916 -0.000000 -0.033750 12.05911 -0.00000 8.90057 -0.013096 0.000000 -0.034505 6.68896 -0.00000 0.46512 0.013096 0.000000 0.034505 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3454008103 eV energy without entropy= -688.3454008103 energy(sigma->0) = -688.34540081 d Force = 0.7367145E-02[-0.103E-02, 0.158E-01] d Energy = 0.1075539E-01-0.339E-02 d Force =-0.7926373E+01[-0.788E+01,-0.797E+01] d Ewald =-0.3137249E+01-0.479E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2068355E-01 (-0.1855023E+01) number of electron 560.0000016 magnetization augmentation part 35.1622806 magnetization free energy = -0.676200412106E+03 energy without entropy= -0.676200412106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3224004E-01 (-0.4076090E-01) number of electron 560.0000016 magnetization augmentation part 35.1773881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.676232652150E+03 energy without entropy= -0.676232652150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3281224E-02 (-0.8112475E-03) number of electron 560.0000016 magnetization augmentation part 35.1775375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 1.0355 1.9606 free energy = -0.676229370926E+03 energy without entropy= -0.676229370926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.9093126E-03 (-0.6957383E-03) number of electron 560.0000016 magnetization augmentation part 35.1747244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.2510 0.9678 0.9678 free energy = -0.676228461614E+03 energy without entropy= -0.676228461614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2722915E-04 (-0.1100419E-03) number of electron 560.0000016 magnetization augmentation part 35.1747979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.4799 1.0472 1.0472 0.8317 free energy = -0.676228488843E+03 energy without entropy= -0.676228488843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9087977E-05 (-0.2367359E-04) number of electron 560.0000016 magnetization augmentation part 35.1748135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.4412 1.0139 1.0139 1.1375 1.1375 free energy = -0.676228497931E+03 energy without entropy= -0.676228497931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6052447E-05 (-0.3051636E-05) number of electron 560.0000016 magnetization augmentation part 35.1748135 magnetization free energy = -0.676228491878E+03 energy without entropy= -0.676228491878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5153 2 -35.5153 3 -35.1799 4 -35.1799 5 -35.0328 6 -35.0328 7 -35.0328 8 -35.0328 9 -39.1881 10 -39.8288 11 -39.0369 12 -39.0369 13 -38.9749 14 -38.9749 15 -38.9749 16 -38.9749 17 -95.0494 18 -95.0494 19 -95.0494 20 -95.0494 21 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-.256E+01 0.392E-03 -.719E-07 0.178E-03 0.123E+02 0.283E-06 -.816E+02 -.126E+02 -.495E-12 0.897E+02 0.307E+00 -.169E-20 -.815E+01 -.368E-03 0.381E-07 0.279E-03 -.123E+02 -.283E-06 0.816E+02 0.126E+02 0.488E-12 -.897E+02 -.307E+00 0.169E-20 0.815E+01 0.368E-03 -.381E-07 -.279E-03 ----------------------------------------------------------------------------------------------- -.165E-09 -.601E-10 0.325E-09 0.220E-12 -.552E-12 -.284E-12 -.266E-14 -.151E-13 0.000E+00 -.130E-10 -.177E-11 0.199E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28530 -0.00000 3.89793 -0.023825 -0.000000 -0.015548 5.47724 -0.00000 5.46050 0.023825 -0.000000 0.015548 2.91829 -0.00000 8.85340 -0.000370 -0.000000 -0.039383 15.84426 -0.00000 0.50503 0.000370 -0.000000 0.039383 22.73823 5.03736 7.83003 -0.017610 -0.018622 0.001061 15.69174 5.03736 1.32795 0.017610 -0.018622 -0.001061 5.85803 3.12066 1.42818 0.017610 0.018622 -0.001061 12.90452 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0.035324 0.049974 -0.100354 17.77914 6.71560 4.92566 -0.035324 0.049974 0.100354 7.94543 1.44242 5.02588 -0.035324 -0.049974 0.100354 10.81712 1.44242 4.33255 0.035324 -0.049974 -0.100354 20.17525 1.42077 9.04410 -0.049674 -0.051588 -0.073001 18.25473 1.42077 0.11389 0.049674 -0.051588 0.073001 8.42101 6.73725 0.21411 0.049674 0.051588 0.073001 10.34153 6.73725 9.14432 -0.049674 0.051588 -0.073001 21.09688 3.05794 1.30528 -0.074917 -0.044097 -0.017483 17.33310 3.05794 7.85270 0.074917 -0.044097 0.017483 7.49939 5.10007 7.95292 0.074917 0.044097 0.017483 11.26316 5.10007 1.40551 -0.074917 0.044097 -0.017483 22.59626 5.45247 4.83895 -0.043739 0.034549 -0.079893 15.83371 5.45247 4.31904 0.043739 0.034549 0.079893 6.00000 2.70555 4.41926 0.043739 -0.034549 0.079893 12.76255 2.70555 4.93917 -0.043739 -0.034549 -0.079893 3.40638 2.71124 0.12529 0.021550 -0.013853 -0.018795 15.35617 2.71124 9.23314 -0.021550 -0.013853 0.018795 25.18988 5.44678 9.13292 -0.021550 0.013853 0.018795 13.24009 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15.06348 2.02890 6.21132 0.034779 0.080970 0.003625 24.89719 6.12912 6.11110 0.034779 -0.080970 0.003625 13.53278 6.12912 3.04689 -0.034779 -0.080970 -0.003625 22.39377 3.18437 2.52199 0.014007 0.003770 0.016026 16.03621 3.18437 6.63600 -0.014007 0.003770 -0.016026 6.20249 4.97364 6.73622 -0.014007 -0.003770 -0.016026 12.56005 4.97364 2.62221 0.014007 -0.003770 0.016026 13.01963 -0.00000 7.60207 -0.020255 -0.000000 0.042816 5.74292 -0.00000 1.75636 0.020255 -0.000000 -0.042816 12.06638 -0.00000 8.89707 0.011823 -0.000000 -0.005534 6.69617 -0.00000 0.46136 -0.011823 -0.000000 0.005534 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3684719437 eV energy without entropy= -688.3684719437 energy(sigma->0) = -688.36847194 d Force = 0.2007901E-01[ 0.128E-01, 0.274E-01] d Energy = 0.2307113E-01-0.299E-02 d Force =-0.1275350E+00[-0.539E-01,-0.201E+00] d Ewald = 0.6035042E+01-0.616E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023071 1 .order -0.023104 -0.031463 -0.014744 (g-gl).g = 0.695E-01 g.g = 0.711E-01 gl.gl = 0.698E-01 g(Force) = 0.691E-01 g(Stress)= 0.200E-02 ortho = 0.557E-02 gamma = 0.99594 trial = 0.41062 opt step = 0.77274 (harmonic = 0.77274) maximal distance =0.04397703 next E = -688.375006 (d E = -0.02961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2943518E-01 (-0.1442302E+01) number of electron 560.0000007 magnetization augmentation part 35.1587550 magnetization free energy = -0.676199062752E+03 energy without entropy= -0.676199062752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2501626E-01 (-0.3168952E-01) number of electron 560.0000007 magnetization augmentation part 35.1721796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 0.8940 free energy = -0.676224079013E+03 energy without entropy= -0.676224079013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2561934E-02 (-0.6328446E-03) number of electron 560.0000007 magnetization augmentation part 35.1726427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 1.0349 1.9545 free energy = -0.676221517079E+03 energy without entropy= -0.676221517079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6984401E-03 (-0.5376092E-03) number of electron 560.0000007 magnetization augmentation part 35.1702340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.2486 0.9669 0.9669 free energy = -0.676220818639E+03 energy without entropy= -0.676220818639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2248498E-04 (-0.8486188E-04) number of electron 560.0000007 magnetization augmentation part 35.1703240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.4757 1.0471 1.0471 0.8329 free energy = -0.676220841124E+03 energy without entropy= -0.676220841124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7261697E-05 (-0.1808537E-04) number of electron 560.0000007 magnetization augmentation part 35.1703341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.4395 1.0118 1.0118 1.1399 1.1399 free energy = -0.676220848386E+03 energy without entropy= -0.676220848386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.4580841E-05 (-0.2218504E-05) number of electron 560.0000007 magnetization augmentation part 35.1703341 magnetization free energy = -0.676220843805E+03 energy without entropy= -0.676220843805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5196 2 -35.5196 3 -35.1776 4 -35.1776 5 -35.0253 6 -35.0253 7 -35.0253 8 -35.0253 9 -39.1836 10 -39.8393 11 -39.0346 12 -39.0346 13 -38.9644 14 -38.9644 15 -38.9644 16 -38.9644 17 -95.0591 18 -95.0591 19 -95.0591 20 -95.0591 21 -94.8851 22 -94.8851 23 -94.8851 24 -94.8851 25 -93.9771 26 -93.9771 27 -93.5868 28 -93.5868 29 -93.2694 30 -93.2694 31 -93.2694 32 -93.2694 33 -74.4143 34 -74.4143 35 -74.4143 36 -74.4143 37 -74.5051 38 -74.5051 39 -74.5051 40 -74.5051 41 -74.5533 42 -74.5532 43 -74.5533 44 -74.5532 45 -74.7082 46 -74.7082 47 -74.7082 48 -74.7082 49 -74.6229 50 -74.6229 51 -74.6229 52 -74.6229 53 -74.5182 54 -74.5182 55 -74.5182 56 -74.5182 57 -74.6158 58 -74.6158 59 -74.6158 60 -74.6158 61 -74.1844 62 -74.1844 63 -74.1844 64 -74.1844 65 -75.6612 66 -75.6612 67 -75.1841 68 -75.1841 69 -75.1955 70 -75.1955 71 -75.1955 72 -75.1955 73 -74.8479 74 -74.8479 75 -74.8479 76 -74.8479 77 -75.2128 78 -75.2128 79 -75.2128 80 -75.2128 81 -75.0406 82 -75.0406 83 -75.0406 84 -75.0406 85 -75.1253 86 -75.1253 87 -38.9537 88 -38.9537 89 -39.4982 90 -39.4982 91 -38.2032 92 -38.2032 93 -39.2767 94 -39.2767 95 -38.2945 96 -38.2945 97 -38.2945 98 -38.2945 99 -38.8392 100 -38.8392 101 -38.8392 102 -38.8392 103 -38.1696 104 -38.1695 105 -38.1696 106 -38.1695 107 -38.6127 108 -38.6126 109 -38.6127 110 -38.6126 111 -38.8339 112 -38.8339 113 -38.8339 114 -38.8339 115 -38.9374 116 -38.9373 117 -38.9374 118 -38.9373 119 -38.6437 120 -38.6438 121 -38.6437 122 -38.6438 123 -38.2907 124 -38.2908 125 -38.2907 126 -38.2908 127 -38.6041 128 -38.6041 129 -38.8162 130 -38.8162 E-fermi : -0.2301 XC(G=0): -8.5210 alpha+bet : -7.6921 Fermi energy: -0.2301460908 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.240E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28930 -0.00000 3.89217 -0.011713 -0.000000 -0.016258 5.48602 -0.00000 5.45986 0.011713 -0.000000 0.016258 2.91314 -0.00000 8.84826 0.009101 -0.000000 -0.040191 15.86217 -0.00000 0.50377 -0.009101 -0.000000 0.040191 22.75622 5.03150 7.81912 -0.020075 -0.020193 0.005217 15.70345 5.03150 1.32550 0.020075 -0.020193 -0.005217 5.86127 3.11608 1.42921 0.020075 0.020193 -0.005217 12.91404 3.11608 7.92283 -0.020075 0.020193 0.005217 9.38766 -0.00000 4.67602 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46657 4.07379 4.72787 0.000000 -0.000000 0.000000 14.30875 4.07379 4.62416 0.000000 -0.000000 0.000000 19.46616 4.04737 2.17808 0.006740 -0.003249 0.014558 18.99351 4.04737 6.96654 -0.006740 -0.003249 -0.014558 9.15133 4.10022 7.07025 -0.006740 0.003249 -0.014558 9.62398 4.10022 2.28179 0.006740 0.003249 0.014558 21.12054 5.36907 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-0.00000 8.89399 0.033415 -0.000000 0.018563 6.70252 -0.00000 0.45804 -0.033415 -0.000000 -0.018563 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3746282922 eV energy without entropy= -688.3746282922 energy(sigma->0) = -688.37462829 d Force = 0.5271597E-02[-0.717E-03, 0.113E-01] d Energy = 0.6156348E-02-0.885E-03 d Force = 0.1012838E-01[ 0.655E-01,-0.453E-01] d Ewald = 0.5464481E+01-0.545E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3858793E-01 (-0.2305399E+01) number of electron 559.9999990 magnetization augmentation part 35.1492168 magnetization free energy = -0.676182260455E+03 energy without entropy= -0.676182260455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3913129E-01 (-0.5035661E-01) number of electron 559.9999990 magnetization augmentation part 35.1750829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 0.9968 free energy = -0.676221391742E+03 energy without entropy= -0.676221391742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4018347E-02 (-0.1069741E-02) number of electron 559.9999990 magnetization augmentation part 35.1806752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 1.0541 1.8323 free energy = -0.676217373395E+03 energy without entropy= -0.676217373395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8162993E-03 (-0.6386134E-03) number of electron 559.9999990 magnetization augmentation part 35.1775090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.1548 1.0047 1.0047 free energy = -0.676216557096E+03 energy without entropy= -0.676216557096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6356242E-04 (-0.9130653E-04) number of electron 559.9999990 magnetization augmentation part 35.1761426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.3342 1.1265 1.1265 0.8379 free energy = -0.676216620658E+03 energy without entropy= -0.676216620658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1859669E-04 (-0.1706270E-04) number of electron 559.9999990 magnetization augmentation part 35.1759249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.3543 1.2754 1.0537 1.1230 1.1230 free energy = -0.676216639255E+03 energy without entropy= -0.676216639255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7537892E-08 (-0.3002032E-05) number of electron 559.9999990 magnetization augmentation part 35.1759249 magnetization free energy = -0.676216639262E+03 energy without entropy= -0.676216639262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5171 2 -35.5171 3 -35.1673 4 -35.1673 5 -35.0230 6 -35.0230 7 -35.0230 8 -35.0230 9 -39.1481 10 -39.7892 11 -39.0355 12 -39.0355 13 -38.9666 14 -38.9666 15 -38.9666 16 -38.9666 17 -95.0601 18 -95.0601 19 -95.0601 20 -95.0601 21 -94.8800 22 -94.8800 23 -94.8800 24 -94.8800 25 -93.9700 26 -93.9700 27 -93.5751 28 -93.5751 29 -93.2681 30 -93.2681 31 -93.2681 32 -93.2681 33 -74.4160 34 -74.4160 35 -74.4160 36 -74.4160 37 -74.5084 38 -74.5084 39 -74.5084 40 -74.5084 41 -74.5555 42 -74.5555 43 -74.5555 44 -74.5555 45 -74.6938 46 -74.6938 47 -74.6938 48 -74.6938 49 -74.5911 50 -74.5911 51 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----------------------------------------------------------------------------------------------- -.101E-09 -.824E-10 -.175E-09 0.222E-12 0.155E-12 -.227E-12 -.214E-13 -.151E-13 0.178E-13 -.379E-11 0.582E-11 -.161E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29155 -0.00000 3.88565 -0.001630 0.000000 -0.016984 5.49618 -0.00000 5.45968 0.001630 0.000000 0.016984 2.90708 -0.00000 8.84126 0.008047 0.000000 -0.040522 15.88066 -0.00000 0.50406 -0.008047 0.000000 0.040522 22.77369 5.02310 7.80731 -0.021448 -0.020132 0.009325 15.71507 5.02310 1.32341 0.021448 -0.020132 -0.009325 5.86455 3.11038 1.43071 0.021448 0.020132 -0.009325 12.92318 3.11038 7.91461 -0.021448 0.020132 0.009325 9.39387 -0.00000 4.67266 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46861 4.06674 4.72631 -0.000000 0.000000 0.000000 14.31912 4.06674 4.61901 -0.000000 0.000000 0.000000 19.48168 4.03965 2.17111 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20.12751 6.38094 2.31474 0.073682 -0.033319 0.042998 18.36125 6.38094 6.81598 -0.073682 -0.033319 -0.042998 8.51074 1.75254 6.92328 -0.073682 0.033319 -0.042998 10.27699 1.75254 2.42204 0.073682 0.033319 0.042998 20.32134 1.80421 5.78967 -0.007134 0.003220 0.030187 18.16742 1.80421 3.34105 0.007134 0.003220 -0.030187 8.31691 6.32927 3.44836 0.007134 -0.003220 -0.030187 10.47082 6.32927 5.89697 -0.007134 -0.003220 0.030187 19.29013 1.56411 6.94191 0.064759 -0.036212 -0.062442 19.19863 1.56411 2.18881 -0.064759 -0.036212 0.062442 9.34812 6.56936 2.29611 -0.064759 0.036212 0.062442 9.43962 6.56936 7.04921 0.064759 0.036212 -0.062442 3.70246 2.02128 3.14149 -0.027516 -0.060595 -0.023482 15.08527 2.02128 6.20384 0.027516 -0.060595 0.023482 24.93579 6.11219 6.09654 0.027516 0.060595 0.023482 13.55298 6.11219 3.03419 -0.027516 0.060595 -0.023482 22.43174 3.17690 2.50458 -0.028901 -0.001968 -0.008435 16.05703 3.17690 6.62614 0.028901 -0.001968 0.008435 6.20651 4.95658 6.73345 0.028901 0.001968 0.008435 12.58122 4.95658 2.61188 -0.028901 0.001968 -0.008435 13.04428 -0.00000 7.60188 0.012968 0.000000 0.053500 5.74345 -0.00000 1.74344 -0.012968 0.000000 -0.053500 12.07946 -0.00000 8.89125 0.039154 0.000000 0.027475 6.70827 -0.00000 0.45407 -0.039154 0.000000 -0.027475 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3921267141 eV energy without entropy= -688.3921267141 energy(sigma->0) = -688.39212671 d Force = 0.1689444E-01[ 0.615E-02, 0.276E-01] d Energy = 0.1749842E-01-0.604E-03 d Force =-0.6428475E+01[-0.637E+01,-0.649E+01] d Ewald = 0.2848090E+01-0.928E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017498 1 .order -0.017761 -0.028283 -0.007239 (g-gl).g = 0.750E-01 g.g = 0.697E-01 gl.gl = 0.711E-01 g(Force) = 0.685E-01 g(Stress)= 0.127E-02 ortho =-0.172E-02 gamma = 1.05546 trial = 0.41637 opt step = 0.57616 (harmonic = 0.55961) maximal distance =0.03666452 next E = -688.393501 (d E = -0.01887) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1223391E-01 (-0.3392831E+00) number of electron 559.9999985 magnetization augmentation part 35.1664724 magnetization free energy = -0.676204405346E+03 energy without entropy= -0.676204405346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5763111E-02 (-0.7407694E-02) number of electron 559.9999985 magnetization augmentation part 35.1760821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.676210168458E+03 energy without entropy= -0.676210168458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6127626E-03 (-0.1590586E-03) number of electron 559.9999985 magnetization augmentation part 35.1790190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 1.0617 1.8041 free energy = -0.676209555695E+03 energy without entropy= -0.676209555695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1142976E-03 (-0.9353672E-04) number of electron 559.9999985 magnetization augmentation part 35.1779769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 2.1603 1.0141 1.0141 free energy = -0.676209441397E+03 energy without entropy= -0.676209441397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1153191E-04 (-0.1331791E-04) number of electron 559.9999985 magnetization augmentation part 35.1774629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.3410 1.1315 1.1315 0.8381 free energy = -0.676209452929E+03 energy without entropy= -0.676209452929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) :-0.3941292E-05 (-0.2426166E-05) number of electron 559.9999985 magnetization augmentation part 35.1774629 magnetization free energy = -0.676209456870E+03 energy without entropy= -0.676209456870E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1633 4 -35.1633 5 -35.0227 6 -35.0227 7 -35.0227 8 -35.0227 9 -39.1337 10 -39.7691 11 -39.0364 12 -39.0364 13 -38.9675 14 -38.9675 15 -38.9675 16 -38.9675 17 -95.0608 18 -95.0608 19 -95.0608 20 -95.0608 21 -94.8782 22 -94.8782 23 -94.8782 24 -94.8782 25 -93.9672 26 -93.9672 27 -93.5706 28 -93.5706 29 -93.2680 30 -93.2680 31 -93.2680 32 -93.2680 33 -74.4166 34 -74.4166 35 -74.4166 36 -74.4166 37 -74.5106 38 -74.5106 39 -74.5106 40 -74.5106 41 -74.5567 42 -74.5567 43 -74.5567 44 -74.5567 45 -74.6878 46 -74.6878 47 -74.6878 48 -74.6878 49 -74.5779 50 -74.5779 51 -74.5779 52 -74.5779 53 -74.5369 54 -74.5369 55 -74.5369 56 -74.5369 57 -74.6370 58 -74.6370 59 -74.6370 60 -74.6370 61 -74.1819 62 -74.1819 63 -74.1819 64 -74.1819 65 -75.6122 66 -75.6122 67 -75.1295 68 -75.1295 69 -75.1799 70 -75.1799 71 -75.1799 72 -75.1799 73 -74.8458 74 -74.8458 75 -74.8458 76 -74.8458 77 -75.2107 78 -75.2106 79 -75.2107 80 -75.2106 81 -75.0406 82 -75.0405 83 -75.0406 84 -75.0405 85 -75.1140 86 -75.1140 87 -38.9693 88 -38.9693 89 -39.3778 90 -39.3778 91 -38.1214 92 -38.1214 93 -39.2826 94 -39.2826 95 -38.2410 96 -38.2410 97 -38.2410 98 -38.2410 99 -38.8206 100 -38.8207 101 -38.8206 102 -38.8207 103 -38.2147 104 -38.2146 105 -38.2147 106 -38.2146 107 -38.6111 108 -38.6111 109 -38.6111 110 -38.6111 111 -38.8838 112 -38.8838 113 -38.8838 114 -38.8838 115 -38.9271 116 -38.9271 117 -38.9271 118 -38.9271 119 -38.6526 120 -38.6526 121 -38.6526 122 -38.6526 123 -38.2967 124 -38.2968 125 -38.2967 126 -38.2968 127 -38.5871 128 -38.5871 129 -38.8086 130 -38.8086 E-fermi : -0.2153 XC(G=0): -8.5262 alpha+bet : -7.7014 Fermi energy: -0.2152849662 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.383E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29241 -0.00000 3.88315 0.002549 -0.000000 -0.017333 5.50008 -0.00000 5.45961 -0.002549 -0.000000 0.017333 2.90475 -0.00000 8.83857 0.007923 -0.000000 -0.040566 15.88775 -0.00000 0.50418 -0.007923 -0.000000 0.040566 22.78040 5.01987 7.80278 -0.022093 -0.020154 0.011161 15.71953 5.01987 1.32261 0.022093 -0.020154 -0.011161 5.86581 3.10819 1.43129 0.022093 0.020154 -0.011161 12.92669 3.10819 7.91146 -0.022093 0.020154 0.011161 9.39625 -0.00000 4.67138 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.46939 4.06403 4.72572 -0.000000 -0.000000 -0.000000 14.32311 4.06403 4.61704 -0.000000 -0.000000 -0.000000 19.48763 4.03669 2.16844 -0.003214 -0.016160 0.021154 19.01230 4.03669 6.95695 0.003214 -0.016160 -0.021154 9.15858 4.09137 7.06563 0.003214 0.016160 -0.021154 9.63391 4.09137 2.27712 -0.003214 0.016160 0.021154 21.14085 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-0.00000 8.89020 0.041319 -0.000000 0.030523 6.71048 -0.00000 0.45255 -0.041319 -0.000000 -0.030523 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3932256084 eV energy without entropy= -688.3932256084 energy(sigma->0) = -688.39322561 d Force = 0.7065886E-03[-0.945E-03, 0.236E-02] d Energy = 0.1098894E-02-0.392E-03 d Force =-0.2429185E+01[-0.242E+01,-0.244E+01] d Ewald = 0.1142037E+01-0.357E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2561995E-01 (-0.1969167E+01) number of electron 559.9999984 magnetization augmentation part 35.1514265 magnetization free energy = -0.676183832980E+03 energy without entropy= -0.676183832980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3146554E-01 (-0.4127466E-01) number of electron 559.9999984 magnetization augmentation part 35.1736863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.0168 free energy = -0.676215298524E+03 energy without entropy= -0.676215298524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3676529E-02 (-0.9207509E-03) number of electron 559.9999984 magnetization augmentation part 35.1828418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 1.0092 1.9934 free energy = -0.676211621995E+03 energy without entropy= -0.676211621995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.6330558E-03 (-0.5821187E-03) number of electron 559.9999984 magnetization augmentation part 35.1807095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.2570 1.0130 1.0130 free energy = -0.676210988939E+03 energy without entropy= -0.676210988939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2575762E-04 (-0.8694071E-04) number of electron 559.9999984 magnetization augmentation part 35.1782124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.3521 1.1197 1.1197 0.8413 free energy = -0.676211014697E+03 energy without entropy= -0.676211014697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1367564E-04 (-0.1482198E-04) number of electron 559.9999984 magnetization augmentation part 35.1780408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.3424 1.0353 1.0353 1.2301 1.2301 free energy = -0.676211028373E+03 energy without entropy= -0.676211028373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.8647548E-06 (-0.2277448E-05) number of electron 559.9999984 magnetization augmentation part 35.1780408 magnetization free energy = -0.676211029237E+03 energy without entropy= -0.676211029237E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5142 2 -35.5142 3 -35.1704 4 -35.1704 5 -35.0221 6 -35.0221 7 -35.0221 8 -35.0221 9 -39.1245 10 -39.7502 11 -39.0246 12 -39.0246 13 -38.9597 14 -38.9597 15 -38.9597 16 -38.9597 17 -95.0528 18 -95.0528 19 -95.0528 20 -95.0528 21 -94.8723 22 -94.8723 23 -94.8723 24 -94.8723 25 -93.9799 26 -93.9799 27 -93.5722 28 -93.5722 29 -93.2613 30 -93.2613 31 -93.2613 32 -93.2613 33 -74.4063 34 -74.4063 35 -74.4063 36 -74.4063 37 -74.4982 38 -74.4982 39 -74.4982 40 -74.4982 41 -74.5578 42 -74.5578 43 -74.5578 44 -74.5578 45 -74.6984 46 -74.6984 47 -74.6984 48 -74.6984 49 -74.5834 50 -74.5834 51 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----------------------------------------------------------------------------------------------- -.117E-09 -.120E-09 -.256E-09 0.277E-12 -.564E-13 -.341E-12 -.716E-14 0.178E-14 0.107E-13 0.182E-11 -.148E-10 0.286E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29388 -0.00000 3.87647 0.014431 0.000000 -0.018828 5.50908 -0.00000 5.46018 -0.014431 0.000000 0.018828 2.89869 -0.00000 8.83204 0.016811 0.000000 -0.042374 15.90427 -0.00000 0.50461 -0.016811 0.000000 0.042374 22.79505 5.01103 7.79176 -0.024333 -0.018232 0.012619 15.73023 5.01103 1.31979 0.024333 -0.018232 -0.012619 5.86907 3.10295 1.43234 0.024333 0.018232 -0.012619 12.93389 3.10295 7.90431 -0.024333 0.018232 0.012619 9.40148 -0.00000 4.66832 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47090 4.05699 4.72460 -0.000000 0.000000 0.000000 14.33206 4.05699 4.61205 -0.000000 0.000000 0.000000 19.50125 4.02868 2.16168 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20.18430 6.36209 2.31867 0.042961 -0.014732 0.080141 18.34098 6.36209 6.79289 -0.042961 -0.014732 -0.080141 8.47982 1.75189 6.90544 -0.042961 0.014732 -0.080141 10.32314 1.75189 2.43121 0.042961 0.014732 0.080141 20.34036 1.80262 5.75987 -0.023101 0.003372 0.047824 18.18492 1.80262 3.35169 0.023101 0.003372 -0.047824 8.32376 6.31135 3.46423 0.023101 -0.003372 -0.047824 10.47920 6.31135 5.87241 -0.023101 -0.003372 0.047824 19.33181 1.55463 6.93352 0.082210 -0.039691 -0.063856 19.19346 1.55463 2.17803 -0.082210 -0.039691 0.063856 9.33231 6.55934 2.29058 -0.082210 0.039691 0.063856 9.47066 6.55934 7.04607 0.082210 0.039691 -0.063856 3.70337 2.01346 3.13694 -0.033033 0.085377 0.000613 15.09959 2.01346 6.19971 0.033033 0.085377 -0.000613 24.96075 6.10052 6.08716 0.033033 -0.085377 -0.000613 13.56453 6.10052 3.02440 -0.033033 -0.085377 0.000613 22.45476 3.17074 2.49171 0.012333 0.008646 0.023019 16.07052 3.17074 6.61985 -0.012333 0.008646 -0.023019 6.20936 4.94323 6.73239 -0.012333 -0.008646 -0.023019 12.59360 4.94323 2.60425 0.012333 -0.008646 0.023019 13.06047 -0.00000 7.60421 -0.056178 0.000000 0.062443 5.74249 -0.00000 1.73243 0.056178 0.000000 -0.062443 12.08826 -0.00000 8.88875 0.029401 0.000000 -0.028513 6.71470 -0.00000 0.44789 -0.029401 0.000000 0.028513 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4139823102 eV energy without entropy= -688.4139823102 energy(sigma->0) = -688.41398231 d Force = 0.2019735E-01[ 0.132E-01, 0.272E-01] d Energy = 0.2075670E-01-0.559E-03 d Force =-0.9936533E+01[-0.982E+01,-0.101E+02] d Ewald =-0.1052662E+01-0.888E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020757 1 .order -0.020803 -0.028475 -0.013130 (g-gl).g = 0.607E-01 g.g = 0.662E-01 gl.gl = 0.697E-01 g(Force) = 0.658E-01 g(Stress)= 0.433E-03 ortho =-0.308E-02 gamma = 0.86993 trial = 0.44833 opt step = 0.83193 (harmonic = 0.83193) maximal distance =0.04860941 next E = -688.419645 (d E = -0.02642) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3089615E-01 (-0.1439562E+01) number of electron 559.9999988 magnetization augmentation part 35.1541075 magnetization free energy = -0.676180132221E+03 energy without entropy= -0.676180132221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2294054E-01 (-0.3017663E-01) number of electron 559.9999988 magnetization augmentation part 35.1731787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 1.0130 free energy = -0.676203072765E+03 energy without entropy= -0.676203072765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2730610E-02 (-0.6778363E-03) number of electron 559.9999988 magnetization augmentation part 35.1813930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 1.0080 1.9930 free energy = -0.676200342155E+03 energy without entropy= -0.676200342155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4680120E-03 (-0.4357823E-03) number of electron 559.9999988 magnetization augmentation part 35.1796897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.2530 1.0134 1.0134 free energy = -0.676199874143E+03 energy without entropy= -0.676199874143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1524702E-04 (-0.6581914E-04) number of electron 559.9999988 magnetization augmentation part 35.1774998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.3539 1.1168 1.1168 0.8398 free energy = -0.676199889390E+03 energy without entropy= -0.676199889390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1116561E-04 (-0.1150966E-04) number of electron 559.9999988 magnetization augmentation part 35.1773619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.3404 1.0422 1.0422 1.2163 1.2163 free energy = -0.676199900555E+03 energy without entropy= -0.676199900555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.6131668E-06 (-0.1638153E-05) number of electron 559.9999988 magnetization augmentation part 35.1773619 magnetization free energy = -0.676199901168E+03 energy without entropy= -0.676199901168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5127 2 -35.5127 3 -35.1779 4 -35.1779 5 -35.0217 6 -35.0217 7 -35.0217 8 -35.0217 9 -39.1166 10 -39.7350 11 -39.0144 12 -39.0144 13 -38.9526 14 -38.9526 15 -38.9526 16 -38.9526 17 -95.0459 18 -95.0459 19 -95.0459 20 -95.0459 21 -94.8677 22 -94.8677 23 -94.8677 24 -94.8677 25 -93.9911 26 -93.9911 27 -93.5741 28 -93.5741 29 -93.2555 30 -93.2555 31 -93.2555 32 -93.2555 33 -74.3976 34 -74.3976 35 -74.3976 36 -74.3976 37 -74.4884 38 -74.4884 39 -74.4884 40 -74.4884 41 -74.5588 42 -74.5588 43 -74.5588 44 -74.5588 45 -74.7075 46 -74.7075 47 -74.7075 48 -74.7075 49 -74.5886 50 -74.5886 51 -74.5886 52 -74.5886 53 -74.4980 54 -74.4980 55 -74.4980 56 -74.4980 57 -74.6123 58 -74.6123 59 -74.6123 60 -74.6123 61 -74.2007 62 -74.2007 63 -74.2007 64 -74.2007 65 -75.5587 66 -75.5587 67 -75.0491 68 -75.0491 69 -75.1717 70 -75.1717 71 -75.1717 72 -75.1717 73 -74.8124 74 -74.8124 75 -74.8124 76 -74.8124 77 -75.2116 78 -75.2116 79 -75.2116 80 -75.2116 81 -75.0181 82 -75.0181 83 -75.0181 84 -75.0181 85 -75.0831 86 -75.0831 87 -38.8813 88 -38.8813 89 -39.3174 90 -39.3174 91 -38.0895 92 -38.0895 93 -39.1637 94 -39.1637 95 -38.2616 96 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-0.059072 3.70371 2.00824 3.13409 -0.037682 0.219881 0.022194 15.10820 2.00824 6.19733 0.037682 0.219881 -0.022194 24.97573 6.09367 6.08148 0.037682 -0.219881 -0.022194 13.57124 6.09367 3.01824 -0.037682 -0.219881 0.022194 22.46834 3.16690 2.48366 0.047295 0.018209 0.048665 16.07863 3.16690 6.61606 -0.047295 0.018209 -0.048665 6.21110 4.93502 6.73191 -0.047295 -0.018209 -0.048665 12.60081 4.93502 2.59951 0.047295 -0.018209 0.048665 13.07015 -0.00000 7.60598 -0.116294 0.000000 0.068893 5.74176 -0.00000 1.72544 0.116294 0.000000 -0.068893 12.09361 -0.00000 8.88751 0.019370 0.000000 -0.078712 6.71831 -0.00000 0.44391 -0.019370 0.000000 0.078712 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4190494855 eV energy without entropy= -688.4190494855 energy(sigma->0) = -688.41904949 d Force = 0.5818077E-02[ 0.325E-03, 0.113E-01] d Energy = 0.5067175E-02 0.751E-03 d Force =-0.8319744E+01[-0.824E+01,-0.840E+01] d Ewald =-0.6976733E+00-0.762E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2758002E-01 (-0.2232523E+01) number of electron 559.9999987 magnetization augmentation part 35.1575768 magnetization free energy = -0.676172320532E+03 energy without entropy= -0.676172320532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3767342E-01 (-0.4743365E-01) number of electron 559.9999987 magnetization augmentation part 35.1751308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 0.9678 free energy = -0.676209993954E+03 energy without entropy= -0.676209993954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4100699E-02 (-0.9869595E-03) number of electron 559.9999987 magnetization augmentation part 35.1785187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 1.0230 1.8861 free energy = -0.676205893255E+03 energy without entropy= -0.676205893255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7853519E-03 (-0.7466898E-03) number of electron 559.9999987 magnetization augmentation part 35.1765324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.1754 1.0381 1.0381 free energy = -0.676205107903E+03 energy without entropy= -0.676205107903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2263809E-04 (-0.1228647E-03) number of electron 559.9999987 magnetization augmentation part 35.1759167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.3710 1.1046 1.1046 0.8242 free energy = -0.676205085265E+03 energy without entropy= -0.676205085265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2193585E-04 (-0.2096683E-04) number of electron 559.9999987 magnetization augmentation part 35.1756351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.4185 1.2329 1.0642 1.0681 1.0681 free energy = -0.676205107201E+03 energy without entropy= -0.676205107201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.4734880E-05 (-0.2874898E-05) number of electron 559.9999987 magnetization augmentation part 35.1756351 magnetization free energy = -0.676205102466E+03 energy without entropy= -0.676205102466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5092 2 -35.5092 3 -35.1799 4 -35.1799 5 -35.0159 6 -35.0159 7 -35.0159 8 -35.0159 9 -39.1061 10 -39.7261 11 -39.0199 12 -39.0199 13 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7.04267 0.079751 0.012983 -0.061020 3.70404 2.00671 3.13225 -0.005184 0.050892 0.010627 15.12136 2.00671 6.19747 0.005184 0.050892 -0.010627 24.99723 6.08130 6.07909 0.005184 -0.050892 -0.010627 13.57990 6.08130 3.01387 -0.005184 -0.050892 0.010627 22.48762 3.16292 2.47880 0.066276 0.021689 0.059086 16.08951 3.16292 6.61416 -0.066276 0.021689 -0.059086 6.21364 4.92510 6.73254 -0.066276 -0.021689 -0.059086 12.61176 4.92510 2.59718 0.066276 -0.021689 0.059086 13.08147 -0.00000 7.61306 -0.028515 -0.000000 0.031860 5.74393 -0.00000 1.71666 0.028515 -0.000000 -0.031860 12.10263 -0.00000 8.88789 0.007578 -0.000000 -0.028508 6.72277 -0.00000 0.44183 -0.007578 -0.000000 0.028508 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4416017599 eV energy without entropy= -688.4416017599 energy(sigma->0) = -688.44160176 d Force = 0.2412539E-01[ 0.162E-01, 0.321E-01] d Energy = 0.2255227E-01 0.157E-02 d Force =-0.1133289E+01[-0.965E+00,-0.130E+01] d Ewald = 0.5814851E+01-0.695E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022552 1 .order -0.022656 -0.031266 -0.014047 (g-gl).g = 0.709E-01 g.g = 0.738E-01 gl.gl = 0.662E-01 g(Force) = 0.725E-01 g(Stress)= 0.136E-02 ortho =-0.215E-02 gamma = 1.07188 trial = 0.43703 opt step = 0.81957 (harmonic = 0.79355) maximal distance =0.05224574 next E = -688.447680 (d E = -0.02863) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3453602E-01 (-0.1708352E+01) number of electron 559.9999984 magnetization augmentation part 35.1569977 magnetization free energy = -0.676170571186E+03 energy without entropy= -0.676170571186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2862265E-01 (-0.3615919E-01) number of electron 559.9999984 magnetization augmentation part 35.1723950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 0.9682 free energy = -0.676199193838E+03 energy without entropy= -0.676199193838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3159772E-02 (-0.7608097E-03) number of electron 559.9999984 magnetization augmentation part 35.1758137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 1.0224 1.8836 free energy = -0.676196034065E+03 energy without entropy= -0.676196034065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.6033500E-03 (-0.5702197E-03) number of electron 559.9999984 magnetization augmentation part 35.1741214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 2.1781 1.0351 1.0351 free energy = -0.676195430715E+03 energy without entropy= -0.676195430715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1772247E-04 (-0.9421628E-04) number of electron 559.9999984 magnetization augmentation part 35.1736218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.3711 0.8216 1.1042 1.1042 free energy = -0.676195412993E+03 energy without entropy= -0.676195412993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1667642E-04 (-0.1634222E-04) number of electron 559.9999984 magnetization augmentation part 35.1733746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.4189 1.2355 1.0606 1.0690 1.0690 free energy = -0.676195429669E+03 energy without entropy= -0.676195429669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.3891655E-05 (-0.2218399E-05) number of electron 559.9999984 magnetization augmentation part 35.1733746 magnetization free energy = -0.676195425777E+03 energy without entropy= -0.676195425777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5062 2 -35.5062 3 -35.1810 4 -35.1810 5 -35.0103 6 -35.0103 7 -35.0103 8 -35.0103 9 -39.0984 10 -39.7186 11 -39.0254 12 -39.0254 13 -38.9649 14 -38.9649 15 -38.9649 16 -38.9649 17 -95.0651 18 -95.0651 19 -95.0651 20 -95.0651 21 -94.8686 22 -94.8686 23 -94.8686 24 -94.8686 25 -93.9451 26 -93.9451 27 -93.5731 28 -93.5731 29 -93.2394 30 -93.2395 31 -93.2394 32 -93.2395 33 -74.3855 34 -74.3855 35 -74.3855 36 -74.3855 37 -74.5091 38 -74.5091 39 -74.5091 40 -74.5091 41 -74.5762 42 -74.5762 43 -74.5762 44 -74.5762 45 -74.7419 46 -74.7419 47 -74.7419 48 -74.7419 49 -74.6268 50 -74.6268 51 -74.6268 52 -74.6268 53 -74.5329 54 -74.5329 55 -74.5329 56 -74.5329 57 -74.6182 58 -74.6182 59 -74.6182 60 -74.6182 61 -74.1461 62 -74.1461 63 -74.1461 64 -74.1461 65 -75.5310 66 -75.5310 67 -74.9557 68 -74.9557 69 -75.1721 70 -75.1721 71 -75.1721 72 -75.1721 73 -74.7569 74 -74.7569 75 -74.7569 76 -74.7569 77 -75.2394 78 -75.2394 79 -75.2394 80 -75.2394 81 -75.0317 82 -75.0317 83 -75.0317 84 -75.0317 85 -75.0533 86 -75.0533 87 -38.8922 88 -38.8922 89 -39.3719 90 -39.3719 91 -38.0705 92 -38.0705 93 -39.0350 94 -39.0350 95 -38.2755 96 -38.2755 97 -38.2755 98 -38.2755 99 -38.8110 100 -38.8110 101 -38.8110 102 -38.8110 103 -38.1181 104 -38.1181 105 -38.1181 106 -38.1181 107 -38.4430 108 -38.4430 109 -38.4430 110 -38.4430 111 -38.8618 112 -38.8617 113 -38.8618 114 -38.8617 115 -38.9519 116 -38.9519 117 -38.9519 118 -38.9519 119 -38.6289 120 -38.6288 121 -38.6289 122 -38.6288 123 -38.2604 124 -38.2605 125 -38.2604 126 -38.2605 127 -38.5502 128 -38.5502 129 -38.7398 130 -38.7398 E-fermi : -0.2094 XC(G=0): -8.5383 alpha+bet : -7.7216 Fermi energy: -0.2094118417 k-point 1 : 0.0000 0.0000 0.0000 band 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-.124E-13 0.771E-11 -.725E-12 -.140E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30156 -0.00000 3.86212 0.053221 0.000000 -0.019428 5.53564 -0.00000 5.46611 -0.053221 -0.000000 0.019428 2.88551 -0.00000 8.81587 0.043690 -0.000000 -0.032868 15.95170 -0.00000 0.51236 -0.043690 0.000000 0.032868 22.84003 4.98642 7.77069 -0.024307 -0.014786 0.030633 15.76350 4.98642 1.31635 0.024307 -0.014786 -0.030633 5.88034 3.08943 1.43694 0.024307 0.014786 -0.030633 12.95687 3.08943 7.89129 -0.024307 0.014786 0.030633 9.41860 -0.00000 4.66411 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47702 4.03792 4.72441 -0.000000 0.000000 0.000000 14.36018 4.03792 4.60382 -0.000000 0.000000 0.000000 19.54267 4.00711 2.14926 0.009229 0.059193 -0.020628 19.06086 4.00711 6.93779 -0.009229 0.059193 0.020628 9.17770 4.06874 7.05838 -0.009229 -0.059193 0.020628 9.65950 4.06874 2.26985 0.009229 -0.059193 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-0.000062 12.11053 -0.00000 8.88822 -0.003032 0.000000 0.015299 6.72668 -0.00000 0.44001 0.003032 0.000000 -0.015299 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4466701859 eV energy without entropy= -688.4466701859 energy(sigma->0) = -688.44667019 d Force = 0.7595270E-02[ 0.102E-02, 0.142E-01] d Energy = 0.5068426E-02 0.253E-02 d Force =-0.7155317E+00[-0.590E+00,-0.841E+00] d Ewald = 0.5374253E+01-0.609E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2690521E-01 (-0.2263298E+01) number of electron 559.9999979 magnetization augmentation part 35.1638575 magnetization free energy = -0.676168524458E+03 energy without entropy= -0.676168524458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3878228E-01 (-0.4726493E-01) number of electron 559.9999979 magnetization augmentation part 35.1701734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.676207306736E+03 energy without entropy= -0.676207306736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3857471E-02 (-0.9069264E-03) number of electron 559.9999979 magnetization augmentation part 35.1688473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 0.9799 2.1385 free energy = -0.676203449266E+03 energy without entropy= -0.676203449266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7183796E-03 (-0.8963099E-03) number of electron 559.9999979 magnetization augmentation part 35.1678015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 2.2532 0.9382 0.9382 free energy = -0.676202730886E+03 energy without entropy= -0.676202730886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7669820E-04 (-0.1510765E-03) number of electron 559.9999979 magnetization augmentation part 35.1674960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.3169 1.0964 1.0964 0.8004 free energy = -0.676202654188E+03 energy without entropy= -0.676202654188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5605194E-05 (-0.4991197E-04) number of electron 559.9999979 magnetization augmentation part 35.1675327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 2.3580 1.1752 1.0708 0.9463 0.9463 free energy = -0.676202648583E+03 energy without entropy= -0.676202648583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1196834E-04 (-0.5286185E-05) number of electron 559.9999979 magnetization augmentation part 35.1673727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 2.6774 2.0011 1.0407 0.8247 0.9714 0.9714 free energy = -0.676202636614E+03 energy without entropy= -0.676202636614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.2694207E-05 (-0.1982691E-05) number of electron 559.9999979 magnetization augmentation part 35.1673727 magnetization free energy = -0.676202633920E+03 energy without entropy= -0.676202633920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 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3.90197 0.000715 -0.039498 0.027656 20.63882 5.06900 6.03464 0.031977 0.102891 -0.030188 17.99185 5.06900 3.05158 -0.031977 0.102891 0.030188 8.10141 2.99585 3.17356 -0.031977 -0.102891 0.030188 10.74838 2.99585 6.15661 0.031977 -0.102891 -0.030188 20.74620 6.62280 4.13304 -0.021574 -0.058983 0.040950 17.88447 6.62280 4.95318 0.021574 -0.058983 -0.040950 7.99403 1.44205 5.07516 0.021574 0.058983 -0.040950 10.85576 1.44205 4.25502 -0.021574 0.058983 0.040950 20.26245 1.40509 8.97828 -0.014023 0.048157 -0.042131 18.36822 1.40509 0.10794 0.014023 0.048157 0.042131 8.47778 6.65977 0.22991 0.014023 -0.048157 0.042131 10.37201 6.65977 9.10026 -0.014023 -0.048157 -0.042131 21.20647 3.00352 1.26589 -0.029746 -0.066661 -0.009309 17.42420 3.00352 7.82033 0.029746 -0.066661 0.009309 7.53376 5.06134 7.94230 0.029746 0.066661 0.009309 11.31603 5.06134 1.38787 -0.029746 0.066661 -0.009309 22.68901 5.38667 4.77461 0.078467 -0.014133 0.030240 15.94166 5.38667 4.31161 -0.078467 -0.014133 -0.030240 6.05122 2.67818 4.43359 -0.078467 0.014133 -0.030240 12.79857 2.67818 4.89658 0.078467 0.014133 0.030240 3.40300 2.69403 0.11030 -0.037269 -0.021617 0.037960 15.44679 2.69403 9.21988 0.037269 -0.021617 -0.037960 25.33723 5.37082 9.09790 0.037269 0.021617 -0.037960 13.29344 5.37082 -0.01168 -0.037269 0.021617 0.037960 0.86028 -0.00000 2.10508 -0.147575 -0.000000 -0.085124 17.98951 -0.00000 7.22509 0.147575 -0.000000 0.085124 9.92362 -0.00000 6.63987 -0.019056 -0.000000 -0.086422 8.92618 -0.00000 2.69031 0.019056 -0.000000 0.086422 3.58171 2.80894 6.15070 0.002925 -0.007152 -0.028421 15.26808 2.80894 3.17948 -0.002925 -0.007152 0.028421 25.15852 5.25591 3.05750 -0.002925 0.007152 0.028421 13.47215 5.25591 6.02872 0.002925 0.007152 -0.028421 20.26572 5.83854 1.48239 0.079319 0.076057 0.022484 18.36495 5.83854 7.60383 -0.079319 0.076057 -0.022484 8.47451 2.22631 7.72581 -0.079319 -0.076057 -0.022484 10.37528 2.22631 1.60436 0.079319 -0.076057 0.022484 19.60847 2.14719 6.17777 -0.056596 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0.008987 19.45677 1.52693 6.91967 0.058447 0.006368 -0.014658 19.17390 1.52693 2.16655 -0.058447 0.006368 0.014658 9.28346 6.53792 2.28853 -0.058447 -0.006368 0.014658 9.56633 6.53792 7.04164 0.058447 -0.006368 -0.014658 3.70514 2.00282 3.12986 0.022810 -0.091200 0.001035 15.14465 2.00282 6.20032 -0.022810 -0.091200 -0.001035 25.03509 6.06204 6.07834 -0.022810 0.091200 -0.001035 13.59558 6.06204 3.00788 0.022810 0.091200 0.001035 22.52294 3.15686 2.47380 -0.032154 0.052618 0.000027 16.10773 3.15686 6.61242 0.032154 0.052618 -0.000027 6.21729 4.90799 6.73440 0.032154 -0.052618 -0.000027 12.63250 4.90799 2.59578 -0.032154 -0.052618 0.000027 13.10281 -0.00000 7.62844 0.102935 -0.000000 -0.026703 5.74698 -0.00000 1.70174 -0.102935 -0.000000 0.026703 12.11918 -0.00000 8.89159 -0.016228 -0.000000 0.071914 6.73061 -0.00000 0.43859 0.016228 -0.000000 -0.071914 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4645953427 eV energy without entropy= -688.4645953427 energy(sigma->0) = -688.46459534 d Force = 0.1895253E-01[ 0.656E-02, 0.313E-01] d Energy = 0.1792516E-01 0.103E-02 d Force = 0.1824232E+01[ 0.194E+01, 0.171E+01] d Ewald = 0.5407131E+01-0.358E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017925 1 .order -0.018027 -0.029111 -0.006942 (g-gl).g = 0.909E-01 g.g = 0.950E-01 gl.gl = 0.738E-01 g(Force) = 0.924E-01 g(Stress)= 0.257E-02 ortho =-0.495E-02 gamma = 1.23110 trial = 0.32755 opt step = 0.43401 (harmonic = 0.43012) maximal distance =0.03387711 next E = -688.465720 (d E = -0.01905) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5853419E-02 (-0.2388880E+00) number of electron 559.9999975 magnetization augmentation part 35.1635958 magnetization free energy = -0.676196783196E+03 energy without entropy= -0.676196783196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4054334E-02 (-0.4954610E-02) number of electron 559.9999975 magnetization augmentation part 35.1652081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 0.9737 free energy = -0.676200837530E+03 energy without entropy= -0.676200837530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4145988E-03 (-0.9667019E-04) number of electron 559.9999975 magnetization augmentation part 35.1654717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 0.9779 2.1356 free energy = -0.676200422931E+03 energy without entropy= -0.676200422931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7626972E-04 (-0.9459450E-04) number of electron 559.9999975 magnetization augmentation part 35.1653948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.2451 0.9314 0.9314 free energy = -0.676200346662E+03 energy without entropy= -0.676200346662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7851238E-05 (-0.1591675E-04) number of electron 559.9999975 magnetization augmentation part 35.1652125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.3054 1.0949 1.0949 0.7969 free energy = -0.676200338810E+03 energy without entropy= -0.676200338810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.6717819E-06 (-0.5359624E-05) number of electron 559.9999975 magnetization augmentation part 35.1652125 magnetization free energy = -0.676200338138E+03 energy without entropy= -0.676200338138E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5105 2 -35.5105 3 -35.1925 4 -35.1925 5 -35.0318 6 -35.0318 7 -35.0318 8 -35.0318 9 -39.0707 10 -39.6254 11 -39.0383 12 -39.0383 13 -38.9774 14 -38.9774 15 -38.9774 16 -38.9774 17 -95.0846 18 -95.0846 19 -95.0846 20 -95.0846 21 -94.8623 22 -94.8623 23 -94.8623 24 -94.8623 25 -93.9311 26 -93.9311 27 -93.5703 28 -93.5703 29 -93.2460 30 -93.2460 31 -93.2460 32 -93.2460 33 -74.3985 34 -74.3985 35 -74.3985 36 -74.3985 37 -74.5319 38 -74.5319 39 -74.5319 40 -74.5319 41 -74.5877 42 -74.5877 43 -74.5877 44 -74.5877 45 -74.7501 46 -74.7501 47 -74.7501 48 -74.7501 49 -74.5738 50 -74.5738 51 -74.5738 52 -74.5738 53 -74.5053 54 -74.5053 55 -74.5053 56 -74.5053 57 -74.6429 58 -74.6429 59 -74.6429 60 -74.6429 61 -74.1852 62 -74.1852 63 -74.1852 64 -74.1852 65 -75.4780 66 -75.4780 67 -74.8843 68 -74.8843 69 -75.1739 70 -75.1739 71 -75.1739 72 -75.1739 73 -74.7230 74 -74.7231 75 -74.7230 76 -74.7231 77 -75.2473 78 -75.2473 79 -75.2473 80 -75.2473 81 -75.0444 82 -75.0444 83 -75.0444 84 -75.0444 85 -75.0530 86 -75.0530 87 -38.9028 88 -38.9028 89 -39.2739 90 -39.2739 91 -38.0020 92 -38.0020 93 -38.9811 94 -38.9811 95 -38.2547 96 -38.2548 97 -38.2547 98 -38.2548 99 -38.8011 100 -38.8012 101 -38.8011 102 -38.8012 103 -38.1108 104 -38.1109 105 -38.1108 106 -38.1109 107 -38.3981 108 -38.3981 109 -38.3981 110 -38.3981 111 -38.8906 112 -38.8906 113 -38.8906 114 -38.8906 115 -38.9629 116 -38.9629 117 -38.9629 118 -38.9629 119 -38.6247 120 -38.6247 121 -38.6247 122 -38.6247 123 -38.3195 124 -38.3196 125 -38.3195 126 -38.3196 127 -38.5656 128 -38.5656 129 -38.7552 130 -38.7552 E-fermi : -0.2304 XC(G=0): -8.5396 alpha+bet : -7.7231 Fermi energy: -0.2304342568 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2279 2.00000 2 -28.2279 2.00000 3 -27.9258 2.00000 4 -27.9258 2.00000 5 -27.7615 2.00000 6 -27.7615 2.00000 7 -27.7556 2.00000 8 -27.7555 2.00000 9 -23.5037 2.00000 10 -23.4953 2.00000 11 -23.4354 2.00000 12 -23.4332 2.00000 13 -23.2529 2.00000 14 -23.2452 2.00000 15 -23.1923 2.00000 16 -23.1864 2.00000 17 -20.2464 2.00000 18 -20.2303 2.00000 19 -19.9789 2.00000 20 -19.9625 2.00000 21 -19.9570 2.00000 22 -19.9453 2.00000 23 -19.9070 2.00000 24 -19.9033 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0.154E+02 0.715E+01 0.169E-20 -.236E+01 -.831E-03 0.239E-07 0.332E-04 0.148E+02 0.268E-07 -.817E+02 -.153E+02 -.233E-12 0.900E+02 0.507E+00 0.000E+00 -.820E+01 0.101E-02 -.404E-07 0.521E-03 -.148E+02 -.268E-07 0.817E+02 0.153E+02 0.985E-12 -.900E+02 -.507E+00 0.000E+00 0.820E+01 -.101E-02 0.404E-07 -.521E-03 ----------------------------------------------------------------------------------------------- -.709E-10 -.511E-10 -.826E-10 -.350E-12 0.672E-14 0.355E-12 0.187E-13 -.333E-13 0.160E-13 -.593E-11 0.352E-11 0.159E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30664 -0.00000 3.85873 0.064499 -0.000000 -0.017974 5.54724 -0.00000 5.47208 -0.064499 -0.000000 0.017974 2.88219 -0.00000 8.81075 0.035104 -0.000000 -0.027214 15.97169 -0.00000 0.52006 -0.035104 -0.000000 0.027214 22.86044 4.97650 7.76855 -0.022654 -0.009063 0.030582 15.77905 4.97650 1.31740 0.022654 -0.009063 -0.030582 5.88625 3.08478 1.43983 0.022654 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20.75013 6.61969 4.12987 -0.006920 -0.092965 0.054387 17.88936 6.61969 4.95608 0.006920 -0.092965 -0.054387 7.99655 1.44159 5.07851 0.006920 0.092965 -0.054387 10.85733 1.44159 4.25230 -0.006920 0.092965 0.054387 20.26600 1.40409 8.97687 0.009261 0.092636 -0.038980 18.37349 1.40409 0.10909 -0.009261 0.092636 0.038980 8.48068 6.65719 0.23152 -0.009261 -0.092636 0.038980 10.37320 6.65719 9.09929 0.009261 -0.092636 -0.038980 21.21083 3.00023 1.26556 -0.023460 -0.056470 -0.032160 17.42866 3.00023 7.82039 0.023460 -0.056470 0.032160 7.53585 5.06104 7.94282 0.023460 0.056470 0.032160 11.31803 5.06104 1.38799 -0.023460 0.056470 -0.032160 22.69355 5.38421 4.77354 0.072824 -0.016630 0.027934 15.94594 5.38421 4.31241 -0.072824 -0.016630 -0.027934 6.05313 2.67707 4.43484 -0.072824 0.016630 -0.027934 12.80075 2.67707 4.89597 0.072824 0.016630 0.027934 3.40173 2.69308 0.11036 0.020731 -0.014857 0.030814 15.45215 2.69308 9.22045 -0.020731 -0.014857 -0.030814 25.34495 5.36820 9.09802 -0.020731 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-0.087817 0.001370 15.14848 2.00199 6.20120 -0.022773 -0.087817 -0.001370 25.04128 6.05929 6.07877 -0.022773 0.087817 -0.001370 13.59821 6.05929 3.00718 0.022773 0.087817 0.001370 22.52893 3.15602 2.47356 -0.070374 0.061801 -0.022388 16.11056 3.15602 6.61239 0.070374 0.061801 0.022388 6.21776 4.90526 6.73482 0.070374 -0.061801 0.022388 12.63612 4.90526 2.59599 -0.070374 -0.061801 -0.022388 13.10653 -0.00000 7.63142 0.120417 -0.000000 -0.035341 5.74735 -0.00000 1.69938 -0.120417 -0.000000 0.035341 12.12199 -0.00000 8.89268 -0.020553 -0.000000 0.090129 6.73189 -0.00000 0.43813 0.020553 -0.000000 -0.090129 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4656549400 eV energy without entropy= -688.4656549400 energy(sigma->0) = -688.46565494 d Force = 0.8287892E-03[-0.476E-03, 0.213E-02] d Energy = 0.1059597E-02-0.231E-03 d Force = 0.6490928E+00[ 0.661E+00, 0.637E+00] d Ewald = 0.1816319E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5840877E-02 (-0.3711960E+00) number of electron 559.9999974 magnetization augmentation part 35.1650669 magnetization free energy = -0.676206179687E+03 energy without entropy= -0.676206179687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6047022E-02 (-0.7842012E-02) number of electron 559.9999974 magnetization augmentation part 35.1576151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0260 1.0260 free energy = -0.676212226709E+03 energy without entropy= -0.676212226709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7417802E-03 (-0.1790715E-03) number of electron 559.9999974 magnetization augmentation part 35.1581840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 1.0776 1.7084 free energy = -0.676211484929E+03 energy without entropy= -0.676211484929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1515550E-03 (-0.9887480E-04) number of electron 559.9999974 magnetization augmentation part 35.1588063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 2.1810 1.0392 1.0392 free energy = -0.676211333374E+03 energy without entropy= -0.676211333374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.4753630E-05 (-0.1536240E-04) number of electron 559.9999974 magnetization augmentation part 35.1589744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.3716 0.8799 1.1228 1.1228 free energy = -0.676211338128E+03 energy without entropy= -0.676211338128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.9353971E-06 (-0.2322835E-05) number of electron 559.9999974 magnetization augmentation part 35.1589744 magnetization free energy = -0.676211339063E+03 energy without entropy= -0.676211339063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5141 2 -35.5141 3 -35.1995 4 -35.1995 5 -35.0323 6 -35.0323 7 -35.0323 8 -35.0323 9 -39.0718 10 -39.6291 11 -39.0278 12 -39.0278 13 -38.9904 14 -38.9904 15 -38.9904 16 -38.9904 17 -95.0851 18 -95.0851 19 -95.0851 20 -95.0851 21 -94.8652 22 -94.8652 23 -94.8652 24 -94.8652 25 -93.9407 26 -93.9407 27 -93.5722 28 -93.5722 29 -93.2454 30 -93.2454 31 -93.2454 32 -93.2454 33 -74.4111 34 -74.4111 35 -74.4111 36 -74.4111 37 -74.5370 38 -74.5370 39 -74.5370 40 -74.5370 41 -74.5850 42 -74.5850 43 -74.5850 44 -74.5850 45 -74.7570 46 -74.7570 47 -74.7570 48 -74.7570 49 -74.5895 50 -74.5896 51 -74.5895 52 -74.5896 53 -74.5030 54 -74.5030 55 -74.5030 56 -74.5030 57 -74.6385 58 -74.6385 59 -74.6385 60 -74.6385 61 -74.1733 62 -74.1732 63 -74.1733 64 -74.1732 65 -75.4719 66 -75.4719 67 -74.8698 68 -74.8698 69 -75.1681 70 -75.1681 71 -75.1681 72 -75.1681 73 -74.7269 74 -74.7269 75 -74.7269 76 -74.7269 77 -75.2516 78 -75.2516 79 -75.2516 80 -75.2516 81 -75.0369 82 -75.0369 83 -75.0369 84 -75.0369 85 -75.0466 86 -75.0466 87 -38.8725 88 -38.8725 89 -39.2691 90 -39.2691 91 -37.9809 92 -37.9809 93 -38.9491 94 -38.9491 95 -38.2431 96 -38.2431 97 -38.2431 98 -38.2431 99 -38.7862 100 -38.7863 101 -38.7862 102 -38.7863 103 -38.1300 104 -38.1301 105 -38.1300 106 -38.1301 107 -38.4121 108 -38.4121 109 -38.4121 110 -38.4121 111 -38.8922 112 -38.8922 113 -38.8922 114 -38.8922 115 -38.9784 116 -38.9784 117 -38.9784 118 -38.9784 119 -38.5857 120 -38.5856 121 -38.5857 122 -38.5856 123 -38.3013 124 -38.3014 125 -38.3013 126 -38.3014 127 -38.5360 128 -38.5360 129 -38.7361 130 -38.7361 E-fermi : -0.2279 XC(G=0): -8.5390 alpha+bet : -7.7216 Fermi energy: -0.2279386856 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31197 -0.00000 3.85808 0.065079 -0.000000 -0.016622 5.55063 -0.00000 5.47441 -0.065079 -0.000000 0.016622 2.88275 -0.00000 8.80936 0.036663 -0.000000 -0.024823 15.97985 -0.00000 0.52313 -0.036663 -0.000000 0.024823 22.87057 4.97364 7.76952 -0.019144 -0.009569 0.029772 15.78696 4.97364 1.31772 0.019144 -0.009569 -0.029772 5.88949 3.08366 1.44034 0.019144 0.009569 -0.029772 12.97311 3.08366 7.89215 -0.019144 0.009569 0.029772 9.43130 -0.00000 4.66625 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48257 4.02865 4.72756 0.000000 -0.000000 0.000000 14.38003 4.02865 4.60493 0.000000 -0.000000 0.000000 19.57112 3.99922 2.14712 0.023819 0.069108 -0.030494 19.08641 3.99922 6.94013 -0.023819 0.069108 0.030494 9.18895 4.05808 7.06275 -0.023819 -0.069108 0.030494 9.67365 4.05808 2.26974 0.023819 -0.069108 -0.030494 21.21612 5.29005 4.68356 0.071678 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8.67867 -0.002466 -0.015096 -0.024047 20.81696 4.19537 3.78178 0.008551 0.045215 0.024230 17.84057 4.19537 5.30546 -0.008551 0.045215 -0.024230 7.94311 3.86193 5.42809 -0.008551 -0.045215 -0.024230 10.91949 3.86193 3.90440 0.008551 -0.045215 0.024230 20.65334 5.06849 6.03381 0.022602 0.076459 -0.020076 18.00419 5.06849 3.05344 -0.022602 0.076459 0.020076 8.10672 2.98881 3.17606 -0.022602 -0.076459 0.020076 10.75588 2.98881 6.15643 0.022602 -0.076459 -0.020076 20.75879 6.61466 4.12809 -0.001954 -0.054895 0.034903 17.89874 6.61466 4.95915 0.001954 -0.054895 -0.034903 8.00128 1.44265 5.08178 0.001954 0.054895 -0.034903 10.86132 1.44265 4.25071 -0.001954 0.054895 0.034903 20.27456 1.40454 8.97565 -0.020807 0.041775 -0.063090 18.38297 1.40454 0.11160 0.020807 0.041775 0.063090 8.48551 6.65276 0.23422 0.020807 -0.041775 0.063090 10.37709 6.65276 9.09827 -0.020807 -0.041775 -0.063090 21.21969 2.99564 1.26537 -0.038992 -0.040210 -0.047245 17.43784 2.99564 7.82187 0.038992 -0.040210 0.047245 7.54038 5.06166 7.94450 0.038992 0.040210 0.047245 11.32222 5.06166 1.38799 -0.038992 0.040210 -0.047245 22.70465 5.38120 4.77374 0.016736 -0.012246 0.015286 15.95288 5.38120 4.31350 -0.016736 -0.012246 -0.015286 6.05542 2.67611 4.43613 -0.016736 0.012246 -0.015286 12.80718 2.67611 4.89636 0.016736 0.012246 0.015286 3.40137 2.69176 0.11106 -0.038738 -0.009371 0.013603 15.46123 2.69176 9.22143 0.038738 -0.009371 -0.013603 25.35869 5.36554 9.09880 0.038738 0.009371 -0.013603 13.29884 5.36554 -0.01156 -0.038738 0.009371 0.013603 0.86380 -0.00000 2.09554 -0.058291 -0.000000 -0.032830 17.99880 -0.00000 7.23695 0.058291 -0.000000 0.032830 9.93811 -0.00000 6.63764 0.009386 -0.000000 -0.035093 8.92449 -0.00000 2.69486 -0.009386 -0.000000 0.035093 3.58559 2.80410 6.15045 0.003957 -0.052726 0.000741 15.27701 2.80410 3.18204 -0.003957 -0.052726 -0.000741 25.17448 5.25320 3.05941 -0.003957 0.052726 -0.000741 13.48305 5.25320 6.02783 0.003957 0.052726 0.000741 20.28796 5.83812 1.48663 -0.010470 0.001405 -0.030249 18.36957 5.83812 7.60061 0.010470 0.001405 0.030249 8.47211 2.21919 7.72324 0.010470 -0.001405 0.030249 10.39049 2.21919 1.60925 -0.010470 -0.001405 -0.030249 19.62331 2.14343 6.17754 -0.049724 -0.010218 -0.028067 19.03422 2.14343 2.90970 0.049724 -0.010218 0.028067 9.13675 5.91388 3.03232 0.049724 0.010218 0.028067 9.72585 5.91388 6.30017 -0.049724 0.010218 -0.028067 3.58014 2.97639 3.21851 0.021642 -0.036690 -0.001569 15.28246 2.97639 6.11398 -0.021642 -0.036690 0.001569 25.17993 5.08092 5.99136 -0.021642 0.036690 0.001569 13.47760 5.08092 3.09588 0.021642 0.036690 -0.001569 12.16410 -0.00000 7.91690 0.052080 -0.000000 0.023442 6.69850 -0.00000 1.41559 -0.052080 -0.000000 -0.023442 1.84216 -0.00000 1.94546 -0.079319 -0.000000 0.032059 17.02044 -0.00000 7.38703 0.079319 -0.000000 -0.032059 0.80518 -0.00000 3.07283 -0.126273 -0.000000 -0.086088 18.05742 -0.00000 6.25966 0.126273 -0.000000 0.086088 10.87874 -0.00000 6.98451 -0.095755 -0.000000 0.119657 7.98386 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0.013860 20.40327 1.80226 5.69378 -0.004515 0.049967 -0.011866 18.25426 1.80226 3.39346 0.004515 0.049967 0.011866 8.35679 6.25505 3.51609 0.004515 -0.049967 0.011866 10.50581 6.25505 5.81640 -0.004515 -0.049967 -0.011866 19.48491 1.52239 6.91964 0.040957 -0.018460 0.042190 19.17262 1.52239 2.16760 -0.040957 -0.018460 -0.042190 9.27515 6.53492 2.29023 -0.040957 0.018460 -0.042190 9.58745 6.53492 7.04227 0.040957 0.018460 0.042190 3.70694 1.99959 3.12960 0.009706 0.031907 0.012021 15.15566 1.99959 6.20289 -0.009706 0.031907 -0.012021 25.05312 6.05772 6.08027 -0.009706 -0.031907 -0.012021 13.60441 6.05772 3.00697 0.009706 -0.031907 0.012021 22.53912 3.15613 2.47372 -0.020277 0.052134 0.004812 16.11841 3.15613 6.61352 0.020277 0.052134 -0.004812 6.22095 4.90117 6.73615 0.020277 -0.052134 -0.004812 12.64165 4.90117 2.59634 -0.020277 -0.052134 0.004812 13.11562 -0.00000 7.63487 0.033034 -0.000000 -0.013452 5.74698 -0.00000 1.69762 -0.033034 -0.000000 0.013452 12.12754 -0.00000 8.89617 -0.019166 -0.000000 0.041082 6.73506 -0.00000 0.43632 0.019166 -0.000000 -0.041082 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4767960456 eV energy without entropy= -688.4767960456 energy(sigma->0) = -688.47679605 d Force = 0.1061457E-01[ 0.681E-02, 0.144E-01] d Energy = 0.1114111E-01-0.527E-03 d Force =-0.1743480E+01[-0.172E+01,-0.176E+01] d Ewald =-0.1787296E+01 0.438E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011141 1 .order -0.011137 -0.015236 -0.007037 (g-gl).g = 0.322E-01 g.g = 0.439E-01 gl.gl = 0.950E-01 g(Force) = 0.428E-01 g(Stress)= 0.102E-02 ortho =-0.550E-03 gamma = 0.33853 trial = 0.34884 opt step = 0.64822 (harmonic = 0.64822) maximal distance =0.01688662 next E = -688.479811 (d E = -0.01416) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7520889E-03 (-0.2735498E+00) number of electron 559.9999975 magnetization augmentation part 35.1589068 magnetization free energy = -0.676210586039E+03 energy without entropy= -0.676210586039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4478423E-02 (-0.5795026E-02) number of electron 559.9999975 magnetization augmentation part 35.1525470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 1.0228 free energy = -0.676215064462E+03 energy without entropy= -0.676215064462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5507759E-03 (-0.1316258E-03) number of electron 559.9999975 magnetization augmentation part 35.1531464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.0773 1.7083 free energy = -0.676214513686E+03 energy without entropy= -0.676214513686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1154499E-03 (-0.7380711E-04) number of electron 559.9999975 magnetization augmentation part 35.1536972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.1832 1.0385 1.0385 free energy = -0.676214398236E+03 energy without entropy= -0.676214398236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.3013789E-05 (-0.1167564E-04) number of electron 559.9999975 magnetization augmentation part 35.1538468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.3701 0.8798 1.1208 1.1208 free energy = -0.676214401250E+03 energy without entropy= -0.676214401250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4175818E-06 (-0.1690089E-05) number of electron 559.9999975 magnetization augmentation part 35.1538468 magnetization free energy = -0.676214401668E+03 energy without entropy= -0.676214401668E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5169 2 -35.5169 3 -35.2062 4 -35.2062 5 -35.0320 6 -35.0320 7 -35.0320 8 -35.0320 9 -39.0728 10 -39.6342 11 -39.0176 12 -39.0176 13 -39.0020 14 -39.0020 15 -39.0020 16 -39.0020 17 -95.0857 18 -95.0857 19 -95.0857 20 -95.0857 21 -94.8685 22 -94.8685 23 -94.8685 24 -94.8685 25 -93.9486 26 -93.9486 27 -93.5739 28 -93.5739 29 -93.2447 30 -93.2447 31 -93.2447 32 -93.2447 33 -74.4231 34 -74.4231 35 -74.4231 36 -74.4231 37 -74.5421 38 -74.5421 39 -74.5421 40 -74.5421 41 -74.5825 42 -74.5825 43 -74.5825 44 -74.5825 45 -74.7635 46 -74.7635 47 -74.7635 48 -74.7635 49 -74.6043 50 -74.6043 51 -74.6043 52 -74.6043 53 -74.5018 54 -74.5018 55 -74.5018 56 -74.5018 57 -74.6339 58 -74.6339 59 -74.6339 60 -74.6339 61 -74.1626 62 -74.1626 63 -74.1626 64 -74.1626 65 -75.4678 66 -75.4678 67 -74.8574 68 -74.8574 69 -75.1623 70 -75.1623 71 -75.1623 72 -75.1623 73 -74.7300 74 -74.7300 75 -74.7300 76 -74.7300 77 -75.2559 78 -75.2559 79 -75.2559 80 -75.2559 81 -75.0297 82 -75.0297 83 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4799085971 eV energy without entropy= -688.4799085971 energy(sigma->0) = -688.47990860 d Force = 0.3110813E-02[ 0.376E-03, 0.585E-02] d Energy = 0.3112551E-02-0.174E-05 d Force =-0.1462456E+01[-0.145E+01,-0.148E+01] d Ewald =-0.1502060E+01 0.396E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4837765E-02 (-0.4184695E+00) number of electron 559.9999980 magnetization augmentation part 35.1603797 magnetization free energy = -0.676219239015E+03 energy without entropy= -0.676219239015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7038415E-02 (-0.8601761E-02) number of electron 559.9999980 magnetization augmentation part 35.1548569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 0.9654 free energy = -0.676226277430E+03 energy without entropy= -0.676226277430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7226375E-03 (-0.1759154E-03) number of electron 559.9999980 magnetization augmentation part 35.1563241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 0.9901 1.9590 free energy = -0.676225554793E+03 energy without entropy= -0.676225554793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1349800E-03 (-0.1356311E-03) number of electron 559.9999980 magnetization augmentation part 35.1581573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2503 0.9706 0.9706 free energy = -0.676225419813E+03 energy without entropy= -0.676225419813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8740346E-05 (-0.2147614E-04) number of electron 559.9999980 magnetization augmentation part 35.1575441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.3980 1.0903 1.0903 0.8403 free energy = -0.676225411072E+03 energy without entropy= -0.676225411072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7043127E-07 (-0.5024424E-05) number of electron 559.9999980 magnetization augmentation part 35.1575441 magnetization free energy = -0.676225411002E+03 energy without entropy= -0.676225411002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5243 2 -35.5243 3 -35.2141 4 -35.2141 5 -35.0382 6 -35.0382 7 -35.0382 8 -35.0382 9 -39.0745 10 -39.6211 11 -39.0264 12 -39.0264 13 -39.0065 14 -39.0065 15 -39.0065 16 -39.0065 17 -95.0855 18 -95.0855 19 -95.0855 20 -95.0855 21 -94.8670 22 -94.8670 23 -94.8670 24 -94.8670 25 -93.9424 26 -93.9424 27 -93.5705 28 -93.5705 29 -93.2482 30 -93.2482 31 -93.2482 32 -93.2482 33 -74.4139 34 -74.4139 35 -74.4139 36 -74.4139 37 -74.5353 38 -74.5353 39 -74.5353 40 -74.5353 41 -74.5768 42 -74.5768 43 -74.5768 44 -74.5768 45 -74.7641 46 -74.7641 47 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6.15075 0.002315 -0.044818 0.000184 15.28683 2.79773 3.18507 -0.002315 -0.044818 -0.000184 25.19191 5.25208 3.06200 -0.002315 0.044818 -0.000184 13.49497 5.25208 6.02768 0.002315 0.044818 0.000184 20.31103 5.83774 1.49039 -0.067967 -0.037706 -0.040621 18.37585 5.83774 7.59928 0.067967 -0.037706 0.040621 8.47077 2.21208 7.72236 0.067967 0.037706 0.040621 10.40596 2.21208 1.61347 -0.067967 0.037706 -0.040621 19.63786 2.13935 6.17734 -0.041329 -0.013370 -0.010625 19.04902 2.13935 2.91234 0.041329 -0.013370 0.010625 9.14395 5.91046 3.03541 0.041329 0.013370 0.010625 9.73278 5.91046 6.30041 -0.041329 0.013370 -0.010625 3.58449 2.97551 3.21871 -0.047557 -0.059098 -0.049235 15.29224 2.97551 6.11711 0.047557 -0.059098 0.049235 25.19731 5.07430 5.99404 0.047557 0.059098 0.049235 13.48957 5.07430 3.09564 -0.047557 0.059098 -0.049235 12.17656 -0.00000 7.92226 0.095850 -0.000000 0.066774 6.70016 -0.00000 1.41356 -0.095850 -0.000000 -0.066774 1.84475 -0.00000 1.93491 -0.128511 -0.000000 0.032008 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-0.053352 -0.025811 -0.045194 12.65093 4.89281 2.59746 0.053352 -0.025811 0.045194 13.13040 -0.00000 7.64154 -0.032514 -0.000000 0.010588 5.74633 -0.00000 1.69428 0.032514 -0.000000 -0.010588 12.13621 -0.00000 8.90287 -0.003723 -0.000000 -0.026983 6.74052 -0.00000 0.43295 0.003723 -0.000000 0.026983 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4924909569 eV energy without entropy= -688.4924909569 energy(sigma->0) = -688.49249096 d Force = 0.1270719E-01[ 0.992E-02, 0.155E-01] d Energy = 0.1258236E-01 0.125E-03 d Force =-0.4267281E+01[-0.424E+01,-0.430E+01] d Ewald =-0.3937318E+01-0.330E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012582 1 .order -0.012534 -0.015317 -0.009751 (g-gl).g = 0.455E-01 g.g = 0.450E-01 gl.gl = 0.439E-01 g(Force) = 0.447E-01 g(Stress)= 0.312E-03 ortho = 0.459E-03 gamma = 1.03627 trial = 0.33671 opt step = 0.85699 (harmonic = 0.92660) maximal distance =0.02404648 next E = -688.500204 (d E = -0.02030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8648038E-02 (-0.9985197E+00) number of electron 559.9999985 magnetization augmentation part 35.1667613 magnetization free energy = -0.676216763034E+03 energy without entropy= -0.676216763034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1679836E-01 (-0.2050153E-01) number of electron 559.9999985 magnetization augmentation part 35.1586280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 0.9687 free energy = -0.676233561395E+03 energy without entropy= -0.676233561395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1728428E-02 (-0.4212781E-03) number of electron 559.9999985 magnetization augmentation part 35.1604041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 0.9912 1.9518 free energy = -0.676231832967E+03 energy without entropy= -0.676231832967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3259124E-03 (-0.3201712E-03) number of electron 559.9999985 magnetization augmentation part 35.1630104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.2501 0.9729 0.9729 free energy = -0.676231507055E+03 energy without entropy= -0.676231507055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1949789E-04 (-0.5077973E-04) number of electron 559.9999985 magnetization augmentation part 35.1621339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 2.3974 1.0935 1.0935 0.8410 free energy = -0.676231487557E+03 energy without entropy= -0.676231487557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3253299E-06 (-0.1234781E-04) number of electron 559.9999985 magnetization augmentation part 35.1619167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.4531 0.9599 0.9599 1.0925 1.0925 free energy = -0.676231487232E+03 energy without entropy= -0.676231487232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.5126938E-05 (-0.9156045E-06) number of electron 559.9999985 magnetization augmentation part 35.1619167 magnetization free energy = -0.676231482105E+03 energy without entropy= -0.676231482105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5371 2 -35.5371 3 -35.2263 4 -35.2263 5 -35.0491 6 -35.0491 7 -35.0491 8 -35.0491 9 -39.0775 10 -39.5979 11 -39.0427 12 -39.0427 13 -39.0120 14 -39.0120 15 -39.0120 16 -39.0120 17 -95.0859 18 -95.0859 19 -95.0859 20 -95.0859 21 -94.8641 22 -94.8641 23 -94.8641 24 -94.8641 25 -93.9337 26 -93.9337 27 -93.5648 28 -93.5648 29 -93.2544 30 -93.2544 31 -93.2544 32 -93.2544 33 -74.3975 34 -74.3975 35 -74.3975 36 -74.3975 37 -74.5252 38 -74.5252 39 -74.5252 40 -74.5252 41 -74.5689 42 -74.5689 43 -74.5689 44 -74.5689 45 -74.7666 46 -74.7666 47 -74.7666 48 -74.7666 49 -74.5953 50 -74.5953 51 -74.5953 52 -74.5953 53 -74.5037 54 -74.5037 55 -74.5037 56 -74.5037 57 -74.6812 58 -74.6812 59 -74.6812 60 -74.6812 61 -74.1847 62 -74.1847 63 -74.1847 64 -74.1847 65 -75.4527 66 -75.4527 67 -74.8409 68 -74.8409 69 -75.1780 70 -75.1780 71 -75.1780 72 -75.1780 73 -74.7184 74 -74.7184 75 -74.7184 76 -74.7184 77 -75.2357 78 -75.2357 79 -75.2357 80 -75.2357 81 -75.0476 82 -75.0476 83 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2919911 Edisp (eV): -12.26938 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.22649 1131.22649 1131.22649 Ewald -5169.00001 -8077.08532 -7352.27642 -0.00000 0.00000 418.42513 Hartree 5995.04534 4038.32057 4340.72319 -0.00002 -0.00004 351.08543 E(xc) -2508.34646 -2513.26374 -2510.25759 0.00012 0.00002 0.87978 Local -9075.47347 -4407.90804 -5273.97469 0.00139 0.00007 -777.41219 n-local -685.05046 -695.55004 -688.89219 0.00318 -0.00042 -2.54608 augment 157.54493 169.69553 158.45846 -0.00315 -0.00003 1.43879 Kinetic 10168.24283 10369.66922 10208.41271 0.06895 0.00175 6.77403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77280 -14.65802 -13.91647 -0.00000 0.00000 0.47259 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0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5008642858 eV energy without entropy= -688.5008642858 energy(sigma->0) = -688.50086429 d Force = 0.8538931E-02[ 0.174E-02, 0.153E-01] d Energy = 0.8373329E-02 0.166E-03 d Force =-0.6473470E+01[-0.640E+01,-0.655E+01] d Ewald =-0.5950452E+01-0.523E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1154826E-02 (-0.6114396E+00) number of electron 559.9999986 magnetization augmentation part 35.1669534 magnetization free energy = -0.676232642058E+03 energy without entropy= -0.676232642058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1095676E-01 (-0.1325348E-01) number of electron 559.9999986 magnetization augmentation part 35.1611722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 1.0710 free energy = -0.676243598819E+03 energy without entropy= -0.676243598819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1221270E-02 (-0.2951562E-03) number of electron 559.9999986 magnetization augmentation part 35.1600562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 1.0581 1.7800 free energy = -0.676242377549E+03 energy without entropy= -0.676242377549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2100263E-03 (-0.1591973E-03) number of electron 559.9999986 magnetization augmentation part 35.1605364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.1729 1.0949 1.0949 free energy = -0.676242167523E+03 energy without entropy= -0.676242167523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3057728E-05 (-0.2932012E-04) number of electron 559.9999986 magnetization augmentation part 35.1608151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.3714 1.1239 1.1239 0.8292 free energy = -0.676242164465E+03 energy without entropy= -0.676242164465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1443012E-05 (-0.3348105E-05) number of electron 559.9999986 magnetization augmentation part 35.1608151 magnetization free energy = -0.676242163022E+03 energy without entropy= -0.676242163022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5376 2 -35.5376 3 -35.2256 4 -35.2256 5 -35.0534 6 -35.0534 7 -35.0534 8 -35.0534 9 -39.0734 10 -39.5632 11 -39.0422 12 -39.0422 13 -39.0329 14 -39.0329 15 -39.0329 16 -39.0329 17 -95.0966 18 -95.0966 19 -95.0966 20 -95.0966 21 -94.8616 22 -94.8616 23 -94.8616 24 -94.8616 25 -93.9216 26 -93.9216 27 -93.5612 28 -93.5612 29 -93.2558 30 -93.2558 31 -93.2558 32 -93.2558 33 -74.4248 34 -74.4248 35 -74.4248 36 -74.4248 37 -74.5529 38 -74.5529 39 -74.5529 40 -74.5529 41 -74.5903 42 -74.5903 43 -74.5903 44 -74.5903 45 -74.7665 46 -74.7665 47 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4.88009 6.73871 0.010492 -0.008242 -0.001415 12.66538 4.88009 2.59918 -0.010492 -0.008242 0.001415 13.14863 -0.00000 7.64971 0.014888 -0.000000 0.025814 5.74591 -0.00000 1.68818 -0.014888 -0.000000 -0.025814 12.14665 -0.00000 8.90948 0.035249 -0.000000 0.036409 6.74789 -0.00000 0.42841 -0.035249 -0.000000 -0.036409 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5138453968 eV energy without entropy= -688.5138453968 energy(sigma->0) = -688.51384540 d Force = 0.1305094E-01[ 0.728E-02, 0.188E-01] d Energy = 0.1298111E-01 0.698E-04 d Force = 0.1433046E+00[ 0.180E+00, 0.106E+00] d Ewald = 0.1232314E+00 0.201E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012981 1 .order -0.012954 -0.018949 -0.006959 (g-gl).g = 0.456E-01 g.g = 0.469E-01 gl.gl = 0.450E-01 g(Force) = 0.461E-01 g(Stress)= 0.808E-03 ortho = 0.288E-02 gamma = 1.01336 trial = 0.38021 opt step = 0.60089 (harmonic = 0.60089) maximal distance =0.01797500 next E = -688.515838 (d E = -0.01497) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2525899E-02 (-0.2060859E+00) number of electron 559.9999986 magnetization augmentation part 35.1636909 magnetization free energy = -0.676239638566E+03 energy without entropy= -0.676239638566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3680835E-02 (-0.4465296E-02) number of electron 559.9999986 magnetization augmentation part 35.1603226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 1.0776 free energy = -0.676243319401E+03 energy without entropy= -0.676243319401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4113884E-03 (-0.9967238E-04) number of electron 559.9999986 magnetization augmentation part 35.1599112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 1.0550 1.7878 free energy = -0.676242908013E+03 energy without entropy= -0.676242908013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7270765E-04 (-0.5319903E-04) number of electron 559.9999986 magnetization augmentation part 35.1602189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 2.1755 1.0905 1.0905 free energy = -0.676242835305E+03 energy without entropy= -0.676242835305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.2123743E-05 (-0.9933739E-05) number of electron 559.9999986 magnetization augmentation part 35.1602189 magnetization free energy = -0.676242833181E+03 energy without entropy= -0.676242833181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5374 2 -35.5374 3 -35.2241 4 -35.2241 5 -35.0554 6 -35.0554 7 -35.0554 8 -35.0554 9 -39.0726 10 -39.5425 11 -39.0413 12 -39.0413 13 -39.0461 14 -39.0461 15 -39.0461 16 -39.0461 17 -95.1034 18 -95.1034 19 -95.1034 20 -95.1034 21 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-0.023470 15.18608 1.99609 6.20721 0.015718 -0.017525 0.023470 25.10422 6.04083 6.08126 0.015718 0.017525 0.023470 13.63100 6.04083 3.00424 -0.015718 0.017525 -0.023470 22.58785 3.15985 2.47351 -0.076013 0.015076 -0.039717 16.14737 3.15985 6.61200 0.076013 0.015076 0.039717 6.22923 4.87708 6.73794 0.076013 -0.015076 0.039717 12.66971 4.87708 2.59946 -0.076013 -0.015076 -0.039717 13.15296 -0.00000 7.65112 0.034871 -0.000000 0.029291 5.74597 -0.00000 1.68628 -0.034871 -0.000000 -0.029291 12.14921 -0.00000 8.90998 0.044779 -0.000000 0.097292 6.74972 -0.00000 0.42742 -0.044779 -0.000000 -0.097292 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5158323033 eV energy without entropy= -688.5158323033 energy(sigma->0) = -688.51583230 d Force = 0.2286356E-02[ 0.349E-03, 0.422E-02] d Energy = 0.1986907E-02 0.299E-03 d Force = 0.1178028E+00[ 0.130E+00, 0.105E+00] d Ewald = 0.1059312E+00 0.119E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2867479E-02 (-0.4514175E+00) number of electron 559.9999987 magnetization augmentation part 35.1577716 magnetization free energy = -0.676245702784E+03 energy without entropy= -0.676245702784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.8100281E-02 (-0.9223525E-02) number of electron 559.9999987 magnetization augmentation part 35.1550560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 0.9348 free energy = -0.676253803065E+03 energy without entropy= -0.676253803065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5789987E-03 (-0.1582702E-03) number of electron 559.9999987 magnetization augmentation part 35.1535620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 1.0057 2.0250 free energy = -0.676253224066E+03 energy without entropy= -0.676253224066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9678537E-04 (-0.1436680E-03) number of electron 559.9999987 magnetization augmentation part 35.1527382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 2.2534 1.0189 1.0189 free energy = -0.676253127281E+03 energy without entropy= -0.676253127281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4579029E-05 (-0.2725916E-04) number of electron 559.9999987 magnetization augmentation part 35.1533297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.4469 1.1123 1.1123 0.8138 free energy = -0.676253122702E+03 energy without entropy= -0.676253122702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1805514E-05 (-0.5001027E-05) number of electron 559.9999987 magnetization augmentation part 35.1533297 magnetization free energy = -0.676253124507E+03 energy without entropy= -0.676253124507E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34568 -0.00000 3.84782 0.055651 -0.000000 0.004353 5.55764 -0.00000 5.48889 -0.055651 -0.000000 -0.004353 2.88609 -0.00000 8.79771 0.005000 -0.000000 0.001661 16.01722 -0.00000 0.53900 -0.005000 -0.000000 -0.001661 22.91639 4.95544 7.77186 0.003738 -0.006224 0.023301 15.82923 4.95544 1.31009 -0.003738 -0.006224 -0.023301 5.90808 3.07842 1.43747 -0.003738 0.006224 -0.023301 12.99523 3.07842 7.89924 0.003738 0.006224 0.023301 9.45166 -0.00000 4.66835 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49108 4.01693 4.73205 -0.000000 -0.000000 0.000000 14.41223 4.01693 4.60466 -0.000000 -0.000000 0.000000 19.62179 4.00178 2.13626 -0.009147 -0.044957 0.019847 19.12383 4.00178 6.94568 0.009147 -0.044957 -0.019847 9.20267 4.03209 7.07306 0.009147 0.044957 -0.019847 9.70064 4.03209 2.26365 -0.009147 0.044957 0.019847 21.26935 5.27217 4.67921 0.048493 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0.054036 -0.000000 0.092787 6.75116 -0.00000 0.42476 -0.054036 -0.000000 -0.092787 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5278359343 eV energy without entropy= -688.5278359343 energy(sigma->0) = -688.52783593 d Force = 0.1239257E-01[ 0.108E-01, 0.140E-01] d Energy = 0.1200363E-01 0.389E-03 d Force = 0.4146255E+01[ 0.419E+01, 0.411E+01] d Ewald = 0.3970563E+01 0.176E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012004 1 .order -0.012012 -0.013628 -0.010397 (g-gl).g = 0.592E-01 g.g = 0.550E-01 gl.gl = 0.469E-01 g(Force) = 0.545E-01 g(Stress)= 0.510E-03 ortho = 0.558E-04 gamma = 1.26277 trial = 0.24759 opt step = 0.99038 (harmonic = 1.04436) maximal distance =0.03884066 next E = -688.544573 (d E = -0.02874) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5527716E-01 (-0.4059137E+01) number of electron 559.9999997 magnetization augmentation part 35.1452812 magnetization free energy = -0.676197845542E+03 energy without entropy= -0.676197845542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.7408101E-01 (-0.8430071E-01) number of electron 559.9999997 magnetization augmentation part 35.1398907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 0.9128 free energy = -0.676271926553E+03 energy without entropy= -0.676271926553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5402706E-02 (-0.1451901E-02) number of electron 559.9999997 magnetization augmentation part 35.1319978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 1.0099 1.9845 free energy = -0.676266523848E+03 energy without entropy= -0.676266523848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1015146E-02 (-0.1361072E-02) number of electron 559.9999997 magnetization augmentation part 35.1276040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 2.2597 1.0168 1.0168 free energy = -0.676265508702E+03 energy without entropy= -0.676265508702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5325862E-04 (-0.2569883E-03) number of electron 559.9999997 magnetization augmentation part 35.1298022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.4671 1.1062 1.1062 0.8110 free energy = -0.676265455443E+03 energy without entropy= -0.676265455443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2357069E-04 (-0.4828945E-04) number of electron 559.9999997 magnetization augmentation part 35.1307491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.4333 1.0876 1.0876 0.9834 0.9834 free energy = -0.676265479014E+03 energy without entropy= -0.676265479014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2040651E-04 (-0.3818783E-05) number of electron 559.9999997 magnetization augmentation part 35.1309847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 2.6702 1.8103 1.1672 0.8528 1.0209 1.0209 free energy = -0.676265458607E+03 energy without entropy= -0.676265458607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.4430956E-05 (-0.2794620E-05) number of electron 559.9999997 magnetization augmentation part 35.1309847 magnetization free energy = -0.676265454176E+03 energy without entropy= -0.676265454176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5582 2 -35.5582 3 -35.2554 4 -35.2554 5 -35.0690 6 -35.0690 7 -35.0690 8 -35.0690 9 -39.0817 10 -39.4777 11 -39.0410 12 -39.0410 13 -39.0523 14 -39.0523 15 -39.0523 16 -39.0523 17 -95.1289 18 -95.1289 19 -95.1289 20 -95.1289 21 -94.8589 22 -94.8589 23 -94.8589 24 -94.8589 25 -93.9123 26 -93.9123 27 -93.5369 28 -93.5369 29 -93.2705 30 -93.2705 31 -93.2705 32 -93.2705 33 -74.3926 34 -74.3926 35 -74.3926 36 -74.3926 37 -74.5683 38 -74.5683 39 -74.5683 40 -74.5683 41 -74.6199 42 -74.6199 43 -74.6199 44 -74.6199 45 -74.8069 46 -74.8069 47 -74.8069 48 -74.8069 49 -74.5909 50 -74.5909 51 -74.5909 52 -74.5909 53 -74.4812 54 -74.4812 55 -74.4812 56 -74.4812 57 -74.6961 58 -74.6961 59 -74.6961 60 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0.447E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36152 -0.00000 3.83995 0.052826 0.000000 0.015175 5.55494 -0.00000 5.49468 -0.052826 0.000000 -0.015175 2.88639 -0.00000 8.79124 -0.009434 0.000000 0.009465 16.03006 -0.00000 0.54339 0.009434 0.000000 -0.009465 22.93096 4.94766 7.76972 0.012619 -0.007837 0.015624 15.84588 4.94766 1.30152 -0.012619 -0.007837 -0.015624 5.91569 3.07703 1.43322 -0.012619 0.007837 -0.015624 13.00077 3.07703 7.90141 0.012619 0.007837 0.015624 9.45823 -0.00000 4.66732 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.49313 4.01234 4.73316 0.000000 0.000000 -0.000000 14.42332 4.01234 4.60147 0.000000 0.000000 0.000000 19.64108 4.00409 2.12768 -0.029954 -0.109711 0.029032 19.13577 4.00409 6.94356 0.029954 -0.109711 -0.029032 9.20557 4.02059 7.07526 0.029954 0.109711 -0.029032 9.71088 4.02059 2.25937 -0.029954 0.109711 0.029032 21.28806 5.26770 4.67468 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0.081732 0.000000 0.077161 6.75550 -0.00000 0.41676 -0.081732 0.000000 -0.077161 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5452935184 eV energy without entropy= -688.5452935184 energy(sigma->0) = -688.54529352 d Force = 0.1890168E-01[ 0.538E-02, 0.324E-01] d Energy = 0.1745758E-01 0.144E-02 d Force = 0.1289938E+02[ 0.133E+02, 0.125E+02] d Ewald = 0.1239569E+02 0.504E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8545494E-02 (-0.9594866E+00) number of electron 559.9999996 magnetization augmentation part 35.1161877 magnetization free energy = -0.676256913114E+03 energy without entropy= -0.676256913114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1657545E-01 (-0.2051348E-01) number of electron 559.9999996 magnetization augmentation part 35.1334004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 free energy = -0.676273488564E+03 energy without entropy= -0.676273488564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1474090E-02 (-0.4356520E-03) number of electron 559.9999996 magnetization augmentation part 35.1409737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 1.0386 1.8655 free energy = -0.676272014474E+03 energy without entropy= -0.676272014474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1636846E-03 (-0.2614196E-03) number of electron 559.9999996 magnetization augmentation part 35.1392182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 2.2500 1.0622 1.0622 free energy = -0.676271850789E+03 energy without entropy= -0.676271850789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.2281831E-04 (-0.4632952E-04) number of electron 559.9999996 magnetization augmentation part 35.1375602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 2.4040 1.1193 1.1193 0.8523 free energy = -0.676271873608E+03 energy without entropy= -0.676271873608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7446492E-05 (-0.5862809E-05) number of electron 559.9999996 magnetization augmentation part 35.1375602 magnetization free energy = -0.676271881054E+03 energy without entropy= -0.676271881054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5540 2 -35.5540 3 -35.2542 4 -35.2542 5 -35.0663 6 -35.0663 7 -35.0663 8 -35.0663 9 -39.0623 10 -39.4437 11 -39.0331 12 -39.0331 13 -39.0600 14 -39.0600 15 -39.0600 16 -39.0600 17 -95.1202 18 -95.1202 19 -95.1202 20 -95.1202 21 -94.8548 22 -94.8548 23 -94.8548 24 -94.8548 25 -93.9004 26 -93.9004 27 -93.5269 28 -93.5269 29 -93.2697 30 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13.64609 6.02414 2.99255 -0.015080 0.008281 -0.028579 22.61950 3.16579 2.46299 0.054399 -0.027623 0.037098 16.16498 3.16579 6.60054 -0.054399 -0.027623 -0.037098 6.23240 4.85276 6.73395 -0.054399 0.027623 -0.037098 12.68692 4.85276 2.59641 0.054399 0.027623 0.037098 13.18017 -0.00000 7.66202 -0.026984 -0.000000 0.042730 5.73916 -0.00000 1.66834 0.026984 -0.000000 -0.042730 12.16445 -0.00000 8.91870 0.074792 -0.000000 -0.008070 6.75488 -0.00000 0.41166 -0.074792 -0.000000 0.008070 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5642037500 eV energy without entropy= -688.5642037500 energy(sigma->0) = -688.56420375 d Force = 0.1814660E-01[ 0.109E-01, 0.254E-01] d Energy = 0.1891023E-01-0.764E-03 d Force =-0.5457358E+01[-0.540E+01,-0.552E+01] d Ewald = 0.1089567E+00-0.557E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018910 1 .order -0.018981 -0.026551 -0.011412 (g-gl).g = 0.557E-01 g.g = 0.706E-01 gl.gl = 0.550E-01 g(Force) = 0.649E-01 g(Stress)= 0.562E-02 ortho = 0.495E-02 gamma = 1.01280 trial = 0.35135 opt step = 0.63023 (harmonic = 0.61618) maximal distance =0.02612842 next E = -688.568697 (d E = -0.02340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1498626E-01 (-0.6052237E+00) number of electron 559.9999997 magnetization augmentation part 35.1248872 magnetization free energy = -0.676256887345E+03 energy without entropy= -0.676256887345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1048485E-01 (-0.1295404E-01) number of electron 559.9999997 magnetization augmentation part 35.1383184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0210 1.0210 free energy = -0.676267372192E+03 energy without entropy= -0.676267372192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.9214780E-03 (-0.2718478E-03) number of electron 559.9999997 magnetization augmentation part 35.1445582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 1.0392 1.8712 free energy = -0.676266450714E+03 energy without entropy= -0.676266450714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9917933E-04 (-0.1623890E-03) number of electron 559.9999997 magnetization augmentation part 35.1431946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 2.2662 1.0610 1.0610 free energy = -0.676266351535E+03 energy without entropy= -0.676266351535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1716824E-04 (-0.2863316E-04) number of electron 559.9999997 magnetization augmentation part 35.1418718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.4104 1.1216 1.1216 0.8583 free energy = -0.676266368703E+03 energy without entropy= -0.676266368703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4969370E-05 (-0.3667534E-05) number of electron 559.9999997 magnetization augmentation part 35.1418718 magnetization free energy = -0.676266373672E+03 energy without entropy= -0.676266373672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5495 2 -35.5495 3 -35.2529 4 -35.2529 5 -35.0636 6 -35.0636 7 -35.0636 8 -35.0636 9 -39.0459 10 -39.4174 11 -39.0267 12 -39.0267 13 -39.0670 14 -39.0670 15 -39.0670 16 -39.0670 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 -94.8525 22 -94.8525 23 -94.8525 24 -94.8525 25 -93.8907 26 -93.8907 27 -93.5194 28 -93.5194 29 -93.2688 30 -93.2688 31 -93.2688 32 -93.2688 33 -74.3996 34 -74.3996 35 -74.3996 36 -74.3996 37 -74.5638 38 -74.5638 39 -74.5638 40 -74.5638 41 -74.6262 42 -74.6262 43 -74.6262 44 -74.6262 45 -74.7810 46 -74.7810 47 -74.7810 48 -74.7810 49 -74.5841 50 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E-fermi : -0.2364 XC(G=0): -8.5396 alpha+bet : -7.7207 Fermi energy: -0.2364308808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2665 2.00000 2 -28.2665 2.00000 3 -27.9828 2.00000 4 -27.9828 2.00000 5 -27.7916 2.00000 6 -27.7915 2.00000 7 -27.7856 2.00000 8 -27.7855 2.00000 9 -23.5399 2.00000 10 -23.5314 2.00000 11 -23.4760 2.00000 12 -23.4735 2.00000 13 -23.2547 2.00000 14 -23.2463 2.00000 15 -23.1872 2.00000 16 -23.1811 2.00000 17 -20.1671 2.00000 18 -20.1467 2.00000 19 -19.9142 2.00000 20 -19.9047 2.00000 21 -19.8986 2.00000 22 -19.8867 2.00000 23 -19.8620 2.00000 24 -19.8531 2.00000 25 -19.8414 2.00000 26 -19.8239 2.00000 27 -19.7787 2.00000 28 -19.7766 2.00000 29 -19.7442 2.00000 30 -19.7424 2.00000 31 -19.6694 2.00000 32 -19.6665 2.00000 33 -19.6275 2.00000 34 -19.6182 2.00000 35 -19.6030 2.00000 36 -19.5801 2.00000 37 -19.3732 2.00000 38 -19.3479 2.00000 39 -19.3157 2.00000 40 -19.3021 2.00000 41 -19.2991 2.00000 42 -19.2943 2.00000 43 -19.2804 2.00000 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0.060146 -0.120942 12.68774 4.84691 2.59464 0.204548 0.060146 0.120942 13.18509 -0.00000 7.66307 -0.094392 0.000000 0.045953 5.73652 -0.00000 1.66389 0.094392 0.000000 -0.045953 12.16722 -0.00000 8.91936 0.069263 -0.000000 -0.074769 6.75439 -0.00000 0.40760 -0.069263 0.000000 0.074769 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5686640798 eV energy without entropy= -688.5686640798 energy(sigma->0) = -688.56866408 d Force = 0.4214635E-02[-0.228E-03, 0.866E-02] d Energy = 0.4460330E-02-0.246E-03 d Force =-0.4248392E+01[-0.421E+01,-0.429E+01] d Ewald = 0.1722574E+00-0.442E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1047882E-01 (-0.8165424E+00) number of electron 560.0000000 magnetization augmentation part 35.1223472 magnetization free energy = -0.676255889887E+03 energy without entropy= -0.676255889887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1332629E-01 (-0.1746528E-01) number of electron 560.0000000 magnetization augmentation part 35.1461600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 1.0330 free energy = -0.676269216177E+03 energy without entropy= -0.676269216177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1159475E-02 (-0.3684431E-03) number of electron 560.0000000 magnetization augmentation part 35.1532208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 0.9965 1.9139 free energy = -0.676268056703E+03 energy without entropy= -0.676268056703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5714858E-04 (-0.2424430E-03) number of electron 560.0000000 magnetization augmentation part 35.1505361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 2.1826 1.0575 1.0575 free energy = -0.676267999554E+03 energy without entropy= -0.676267999554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.7399904E-05 (-0.4614639E-04) number of electron 560.0000000 magnetization augmentation part 35.1487515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.3730 1.1263 1.1263 0.8284 free energy = -0.676268006954E+03 energy without entropy= -0.676268006954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1289366E-04 (-0.6781136E-05) number of electron 560.0000000 magnetization augmentation part 35.1484522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.2780 1.4026 1.0949 0.9724 0.9724 free energy = -0.676268019848E+03 energy without entropy= -0.676268019848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5350303E-06 (-0.1011747E-05) number of electron 560.0000000 magnetization augmentation part 35.1484522 magnetization free energy = -0.676268020383E+03 energy without entropy= -0.676268020383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5464 2 -35.5464 3 -35.2531 4 -35.2531 5 -35.0615 6 -35.0615 7 -35.0615 8 -35.0615 9 -39.0379 10 -39.3843 11 -39.0201 12 -39.0201 13 -39.0594 14 -39.0594 15 -39.0594 16 -39.0594 17 -95.1035 18 -95.1035 19 -95.1035 20 -95.1035 21 -94.8436 22 -94.8436 23 -94.8436 24 -94.8436 25 -93.8869 26 -93.8869 27 -93.5137 28 -93.5137 29 -93.2680 30 -93.2680 31 -93.2680 32 -93.2680 33 -74.3977 34 -74.3977 35 -74.3977 36 -74.3977 37 -74.5579 38 -74.5579 39 -74.5579 40 -74.5579 41 -74.6162 42 -74.6162 43 -74.6162 44 -74.6162 45 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2.75637 6.13228 -0.003220 0.016264 -0.019748 15.32091 2.75637 3.18812 0.003220 0.016264 0.019748 25.25671 5.25172 3.05111 0.003220 -0.016264 0.019748 13.53684 5.25172 5.99527 -0.003220 -0.016264 -0.019748 20.40334 5.82381 1.47965 -0.075814 -0.050769 -0.031760 18.39021 5.82381 7.56674 0.075814 -0.050769 0.031760 8.45441 2.18428 7.70375 0.075814 0.050769 0.031760 10.46754 2.18428 1.61666 -0.075814 0.050769 -0.031760 19.67844 2.11314 6.14713 0.016274 0.041128 0.019349 19.11510 2.11314 2.89926 -0.016274 0.041128 -0.019349 9.17930 5.89495 3.03627 -0.016274 -0.041128 -0.019349 9.74264 5.89495 6.28414 0.016274 -0.041128 0.019349 3.60068 2.97209 3.20854 -0.151673 0.070447 -0.109220 15.32126 2.97209 6.11186 0.151673 0.070447 0.109220 25.25706 5.03600 5.97485 0.151673 -0.070447 0.109220 13.53648 5.03600 3.07153 -0.151673 -0.070447 -0.109220 12.22883 -0.00000 7.93693 0.066603 0.000000 0.059496 6.69312 -0.00000 1.38348 -0.066603 0.000000 -0.059496 1.83659 -0.00000 1.87624 0.029409 0.000000 0.066085 17.08536 -0.00000 7.44416 -0.029409 0.000000 -0.066085 0.77482 -0.00000 2.97984 -0.150130 0.000000 -0.061608 18.14713 -0.00000 6.34056 0.150130 0.000000 0.061608 10.93425 -0.00000 7.01301 -0.039087 0.000000 -0.030139 7.98769 -0.00000 2.30740 0.039087 0.000000 0.030139 9.42741 -0.00000 7.37323 -0.112881 0.000000 0.035468 9.49453 -0.00000 1.94717 0.112881 0.000000 -0.035468 4.21067 2.43233 6.86459 0.022502 -0.008918 -0.009826 14.71128 2.43233 2.45581 -0.022502 -0.008918 0.009826 24.64708 5.57576 2.31880 -0.022502 0.008918 0.009826 14.14647 5.57576 6.72758 0.022502 0.008918 -0.009826 3.05454 1.97859 5.86539 -0.014972 -0.047864 -0.013663 15.86741 1.97859 3.45501 0.014972 -0.047864 0.013663 25.80321 6.02950 3.31800 0.014972 0.047864 0.013663 12.99034 6.02950 5.72838 -0.014972 0.047864 -0.013663 21.30198 5.76150 1.07396 0.019013 0.037134 -0.054219 17.49156 5.76150 7.97243 -0.019013 0.037134 0.054219 7.55576 2.24659 8.10944 -0.019013 -0.037134 0.054219 11.36618 2.24659 1.21097 0.019013 -0.037134 -0.054219 20.57685 6.25114 2.35651 -0.025347 0.041767 -0.031727 18.21669 6.25114 6.68987 0.025347 0.041767 0.031727 8.28089 1.75695 6.82688 0.025347 -0.041767 0.031727 10.64105 1.75695 2.49352 -0.025347 -0.041767 -0.031727 20.45315 1.84555 5.61098 -0.064834 0.055523 -0.014179 18.34040 1.84555 3.43541 0.064834 0.055523 0.014179 8.40460 6.16253 3.57242 0.064834 -0.055523 0.014179 10.51735 6.16253 5.74799 -0.064834 -0.055523 -0.014179 19.67467 1.50626 6.91717 0.090466 0.130389 0.040157 19.11887 1.50626 2.12921 -0.090466 0.130389 -0.040157 9.18307 6.50183 2.26622 -0.090466 -0.130389 -0.040157 9.73888 6.50183 7.05418 0.090466 -0.130389 0.040157 3.71168 1.99384 3.12086 -0.000499 -0.027405 -0.026442 15.21026 1.99384 6.19954 0.000499 -0.027405 0.026442 25.14606 6.01425 6.06253 0.000499 0.027405 0.026442 13.64748 6.01425 2.98385 -0.000499 0.027405 -0.026442 22.62596 3.16719 2.45601 0.118331 -0.035063 0.071560 16.16758 3.16719 6.59037 -0.118331 -0.035063 -0.071560 6.23178 4.84090 6.72738 -0.118331 0.035063 -0.071560 12.69017 4.84090 2.59302 0.118331 0.035063 0.071560 13.18790 -0.00000 7.66301 -0.129151 0.000000 0.036600 5.73404 -0.00000 1.65740 0.129151 0.000000 -0.036600 12.16975 -0.00000 8.91707 0.053575 0.000000 -0.061606 6.75220 -0.00000 0.40333 -0.053575 0.000000 0.061606 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5862594760 eV energy without entropy= -688.5862594760 energy(sigma->0) = -688.58625948 d Force = 0.1757745E-01[ 0.145E-01, 0.207E-01] d Energy = 0.1759540E-01-0.179E-04 d Force =-0.4388536E+01[-0.430E+01,-0.448E+01] d Ewald = 0.2146574E+01-0.654E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017595 1 .order -0.017606 -0.021040 -0.014171 (g-gl).g = 0.819E-01 g.g = 0.749E-01 gl.gl = 0.706E-01 g(Force) = 0.736E-01 g(Stress)= 0.124E-02 ortho =-0.839E-03 gamma = 1.16097 trial = 0.28480 opt step = 0.87236 (harmonic = 0.87236) maximal distance =0.04560131 next E = -688.600888 (d E = -0.03222) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7134217E-01 (-0.3473661E+01) number of electron 560.0000022 magnetization augmentation part 35.1072669 magnetization free energy = -0.676196677680E+03 energy without entropy= -0.676196677680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.5696596E-01 (-0.7573149E-01) number of electron 560.0000022 magnetization augmentation part 35.1579873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 1.0295 free energy = -0.676253643641E+03 energy without entropy= -0.676253643641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5072874E-02 (-0.1584170E-02) number of electron 560.0000022 magnetization augmentation part 35.1703233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 0.9946 1.9009 free energy = -0.676248570767E+03 energy without entropy= -0.676248570767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2995615E-03 (-0.1076298E-02) number of electron 560.0000022 magnetization augmentation part 35.1639853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.1476 1.0574 1.0574 free energy = -0.676248271206E+03 energy without entropy= -0.676248271206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3845387E-05 (-0.2039483E-03) number of electron 560.0000022 magnetization augmentation part 35.1607387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.3501 1.1243 1.1243 0.8348 free energy = -0.676248267360E+03 energy without entropy= -0.676248267360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4878335E-04 (-0.3112932E-04) number of electron 560.0000022 magnetization augmentation part 35.1600914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.2460 1.4739 1.0546 0.9720 0.9720 free energy = -0.676248316144E+03 energy without entropy= -0.676248316144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.2802546E-05 (-0.4740415E-05) number of electron 560.0000022 magnetization augmentation part 35.1600914 magnetization free energy = -0.676248313341E+03 energy without entropy= -0.676248313341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5418 2 -35.5418 3 -35.2545 4 -35.2545 5 -35.0576 6 -35.0576 7 -35.0576 8 -35.0576 9 -39.0239 10 -39.3149 11 -39.0061 12 -39.0061 13 -39.0419 14 -39.0419 15 -39.0419 16 -39.0419 17 -95.0836 18 -95.0836 19 -95.0836 20 -95.0836 21 -94.8247 22 -94.8248 23 -94.8247 24 -94.8248 25 -93.8798 26 -93.8798 27 -93.5022 28 -93.5022 29 -93.2670 30 -93.2670 31 -93.2670 32 -93.2670 33 -74.3942 34 -74.3942 35 -74.3942 36 -74.3942 37 -74.5447 38 -74.5447 39 -74.5447 40 -74.5447 41 -74.5961 42 -74.5961 43 -74.5961 44 -74.5961 45 -74.7884 46 -74.7884 47 -74.7884 48 -74.7884 49 -74.5639 50 -74.5639 51 -74.5639 52 -74.5639 53 -74.4396 54 -74.4396 55 -74.4396 56 -74.4396 57 -74.6532 58 -74.6532 59 -74.6532 60 -74.6532 61 -74.1502 62 -74.1502 63 -74.1502 64 -74.1502 65 -75.3389 66 -75.3389 67 -74.7254 68 -74.7254 69 -75.1463 70 -75.1463 71 -75.1463 72 -75.1463 73 -74.7340 74 -74.7340 75 -74.7340 76 -74.7340 77 -75.1863 78 -75.1863 79 -75.1863 80 -75.1863 81 -75.0935 82 -75.0935 83 -75.0935 84 -75.0935 85 -74.9734 86 -74.9734 87 -38.8578 88 -38.8578 89 -39.1695 90 -39.1695 91 -37.8469 92 -37.8469 93 -38.7918 94 -38.7918 95 -38.2922 96 -38.2922 97 -38.2922 98 -38.2922 99 -38.7043 100 -38.7044 101 -38.7043 102 -38.7044 103 -38.1812 104 -38.1812 105 -38.1812 106 -38.1812 107 -38.3214 108 -38.3214 109 -38.3214 110 -38.3214 111 -38.8124 112 -38.8123 113 -38.8124 114 -38.8123 115 -38.8181 116 -38.8181 117 -38.8181 118 -38.8181 119 -38.5638 120 -38.5638 121 -38.5638 122 -38.5638 123 -38.4388 124 -38.4389 125 -38.4388 126 -38.4389 127 -38.3937 128 -38.3937 129 -38.6506 130 -38.6506 E-fermi : -0.2117 XC(G=0): -8.5501 alpha+bet : -7.7398 Fermi energy: -0.2117099687 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2594 2.00000 2 -28.2594 2.00000 3 -27.9843 2.00000 4 -27.9843 2.00000 5 -27.7859 2.00000 6 -27.7858 2.00000 7 -27.7796 2.00000 8 -27.7795 2.00000 9 -23.5709 2.00000 10 -23.5622 2.00000 11 -23.5085 2.00000 12 -23.5058 2.00000 13 -23.2626 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2.00000 114 -7.5774 2.00000 115 -7.5748 2.00000 116 -7.5634 2.00000 117 -7.5417 2.00000 118 -7.4788 2.00000 119 -7.4505 2.00000 120 -7.4271 2.00000 121 -7.3482 2.00000 122 -7.2980 2.00000 123 -7.2402 2.00000 124 -7.1640 2.00000 125 -7.0770 2.00000 126 -7.0621 2.00000 127 -7.0250 2.00000 128 -7.0156 2.00000 129 -6.8965 2.00000 130 -6.8369 2.00000 131 -6.7446 2.00000 132 -6.7384 2.00000 133 -6.7016 2.00000 134 -6.7003 2.00000 135 -6.6084 2.00000 136 -6.5811 2.00000 137 -6.5317 2.00000 138 -6.5026 2.00000 139 -6.4821 2.00000 140 -6.3754 2.00000 141 -6.3509 2.00000 142 -6.3105 2.00000 143 -6.2146 2.00000 144 -6.2044 2.00000 145 -6.0853 2.00000 146 -6.0627 2.00000 147 -5.8671 2.00000 148 -5.8222 2.00000 149 -5.4790 2.00000 150 -5.4436 2.00000 151 -5.2729 2.00000 152 -5.2386 2.00000 153 -5.1655 2.00000 154 -5.1064 2.00000 155 -5.0879 2.00000 156 -5.0052 2.00000 157 -4.9431 2.00000 158 -4.7958 2.00000 159 -4.7502 2.00000 160 -4.6699 2.00000 161 -4.6329 2.00000 162 -4.5493 2.00000 163 -4.5123 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5997353518 eV energy without entropy= -688.5997353518 energy(sigma->0) = -688.59973535 d Force = 0.1556611E-01[ 0.130E-02, 0.298E-01] d Energy = 0.1347588E-01 0.209E-02 d Force =-0.8491793E+01[-0.811E+01,-0.887E+01] d Ewald = 0.5003994E+01-0.135E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8916908E-02 (-0.9536738E+00) number of electron 560.0000028 magnetization augmentation part 35.1352276 magnetization free energy = -0.676239399235E+03 energy without entropy= -0.676239399235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1704167E-01 (-0.2077321E-01) number of electron 560.0000028 magnetization augmentation part 35.1519141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 0.8868 free energy = -0.676256440901E+03 energy without entropy= -0.676256440901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1265414E-02 (-0.3856995E-03) number of electron 560.0000028 magnetization augmentation part 35.1508715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 0.9988 2.0303 free energy = -0.676255175488E+03 energy without entropy= -0.676255175488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1284248E-03 (-0.3946299E-03) number of electron 560.0000028 magnetization augmentation part 35.1460817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.2780 0.9637 0.9637 free energy = -0.676255047063E+03 energy without entropy= -0.676255047063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2420896E-04 (-0.7224593E-04) number of electron 560.0000028 magnetization augmentation part 35.1469433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.5232 1.0546 1.0546 0.8449 free energy = -0.676255022854E+03 energy without entropy= -0.676255022854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1014031E-04 (-0.1554300E-04) number of electron 560.0000028 magnetization augmentation part 35.1476152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.5528 1.0671 1.0671 1.0244 1.0244 free energy = -0.676255032994E+03 energy without entropy= -0.676255032994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3631896E-05 (-0.1085791E-05) number of electron 560.0000028 magnetization augmentation part 35.1476152 magnetization free energy = -0.676255029362E+03 energy without entropy= -0.676255029362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5407 2 -35.5407 3 -35.2534 4 -35.2534 5 -35.0535 6 -35.0535 7 -35.0535 8 -35.0535 9 -39.0177 10 -39.2867 11 -39.0003 12 -39.0003 13 -39.0364 14 -39.0364 15 -39.0364 16 -39.0364 17 -95.0901 18 -95.0901 19 -95.0901 20 -95.0901 21 -94.8259 22 -94.8259 23 -94.8259 24 -94.8259 25 -93.8656 26 -93.8656 27 -93.4932 28 -93.4932 29 -93.2689 30 -93.2689 31 -93.2689 32 -93.2689 33 -74.3861 34 -74.3861 35 -74.3861 36 -74.3861 37 -74.5498 38 -74.5498 39 -74.5498 40 -74.5498 41 -74.5956 42 -74.5956 43 -74.5956 44 -74.5956 45 -74.7963 46 -74.7963 47 -74.7963 48 -74.7963 49 -74.5702 50 -74.5702 51 -74.5702 52 -74.5702 53 -74.4478 54 -74.4478 55 -74.4478 56 -74.4478 57 -74.6545 58 -74.6545 59 -74.6545 60 -74.6545 61 -74.1404 62 -74.1404 63 -74.1404 64 -74.1404 65 -75.3263 66 -75.3263 67 -74.7126 68 -74.7126 69 -75.1350 70 -75.1350 71 -75.1350 72 -75.1350 73 -74.7296 74 -74.7296 75 -74.7296 76 -74.7296 77 -75.1906 78 -75.1905 79 -75.1906 80 -75.1905 81 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2929102 Edisp (eV): -12.36441 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.80737 1134.80737 1134.80737 Ewald -5284.81492 -8088.89377 -7262.69598 0.00000 -0.00000 381.27588 Hartree 5929.49734 4070.79504 4348.40683 0.00004 -0.00007 303.73773 E(xc) -2508.83762 -2513.57145 -2510.06888 0.00013 0.00002 0.92321 Local -8904.48601 -4444.23138 -5357.10989 0.00109 0.00009 -683.68439 n-local -685.78463 -694.97766 -686.32605 0.00261 0.00018 -2.66968 augment 157.75627 170.25468 157.17236 -0.00124 0.00024 0.88632 Kinetic 10177.64849 10381.58702 10191.11631 0.06834 0.00092 0.10271 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98234 -14.98158 -14.04220 -0.00000 0.00000 0.40550 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19.73133 1.51283 6.91073 0.103108 0.163401 0.026445 19.08220 1.51283 2.10667 -0.103108 0.163401 -0.026445 9.13981 6.47880 2.24955 -0.103108 -0.163401 -0.026445 9.78894 6.47880 7.05361 0.103108 -0.163401 0.026445 3.70904 1.99257 3.11120 0.000062 0.056815 -0.021636 15.21971 1.99257 6.19196 -0.000062 0.056815 0.021636 25.16210 5.99905 6.04908 -0.000062 -0.056815 0.021636 13.65143 5.99905 2.96832 0.000062 -0.056815 -0.021636 22.64282 3.16912 2.44648 -0.100940 0.027430 -0.052676 16.17071 3.16912 6.57091 0.100940 0.027430 0.052676 6.22832 4.82250 6.71379 0.100940 -0.027430 0.052676 12.70043 4.82250 2.58937 -0.100940 -0.027430 -0.052676 13.19850 -0.00000 7.66549 -0.098085 0.000000 -0.021151 5.73025 -0.00000 1.63767 0.098085 0.000000 0.021151 12.18197 -0.00000 8.91198 0.012032 0.000000 0.009960 6.74678 -0.00000 0.39118 -0.012032 0.000000 -0.009960 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6194408262 eV energy without entropy= -688.6194408262 energy(sigma->0) = -688.61944083 d Force = 0.2012394E-01[ 0.154E-01, 0.249E-01] d Energy = 0.1970547E-01 0.418E-03 d Force = 0.1017254E+02[ 0.103E+02, 0.101E+02] d Ewald = 0.1401684E+02-0.384E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019705 1 .order -0.019823 -0.024497 -0.015149 (g-gl).g = 0.937E-01 g.g = 0.104E+00 gl.gl = 0.749E-01 g(Force) = 0.988E-01 g(Stress)= 0.542E-02 ortho =-0.338E-02 gamma = 1.25161 trial = 0.24508 opt step = 0.76441 (harmonic = 0.64230) maximal distance =0.05358665 next E = -688.634374 (d E = -0.03464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8761353E-01 (-0.4282625E+01) number of electron 560.0000032 magnetization augmentation part 35.0957474 magnetization free energy = -0.676167419461E+03 energy without entropy= -0.676167419461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7786537E-01 (-0.9569081E-01) number of electron 560.0000032 magnetization augmentation part 35.1335450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 0.8642 free energy = -0.676245284831E+03 energy without entropy= -0.676245284831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5788678E-02 (-0.1723458E-02) number of electron 560.0000032 magnetization augmentation part 35.1290384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 1.0074 2.0052 free energy = -0.676239496153E+03 energy without entropy= -0.676239496153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6982086E-03 (-0.1845880E-02) number of electron 560.0000032 magnetization augmentation part 35.1172860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 2.2724 0.9684 0.9684 free energy = -0.676238797944E+03 energy without entropy= -0.676238797944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1356065E-03 (-0.3396762E-03) number of electron 560.0000032 magnetization augmentation part 35.1195828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 2.5355 1.0542 1.0542 0.8516 free energy = -0.676238662338E+03 energy without entropy= -0.676238662338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4349446E-04 (-0.7221644E-04) number of electron 560.0000032 magnetization augmentation part 35.1209951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.5546 1.0847 1.0847 1.0300 1.0300 free energy = -0.676238705832E+03 energy without entropy= -0.676238705832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1930828E-04 (-0.5878859E-05) number of electron 560.0000032 magnetization augmentation part 35.1207128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.8216 1.7894 1.1113 0.8479 1.0272 1.0272 free energy = -0.676238686524E+03 energy without entropy= -0.676238686524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.1046559E-05 (-0.2753025E-05) number of electron 560.0000032 magnetization augmentation part 35.1207128 magnetization free energy = -0.676238687570E+03 energy without entropy= -0.676238687570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5372 2 -35.5372 3 -35.2500 4 -35.2500 5 -35.0435 6 -35.0435 7 -35.0435 8 -35.0435 9 -39.0067 10 -39.2289 11 -38.9866 12 -38.9865 13 -39.0253 14 -39.0253 15 -39.0253 16 -39.0253 17 -95.1030 18 -95.1030 19 -95.1030 20 -95.1030 21 -94.8289 22 -94.8289 23 -94.8289 24 -94.8289 25 -93.8360 26 -93.8360 27 -93.4748 28 -93.4748 29 -93.2715 30 -93.2715 31 -93.2715 32 -93.2715 33 -74.3686 34 -74.3686 35 -74.3686 36 -74.3686 37 -74.5605 38 -74.5605 39 -74.5605 40 -74.5605 41 -74.5943 42 -74.5943 43 -74.5943 44 -74.5943 45 -74.8123 46 -74.8123 47 -74.8123 48 -74.8123 49 -74.5845 50 -74.5845 51 -74.5845 52 -74.5845 53 -74.4671 54 -74.4671 55 -74.4671 56 -74.4671 57 -74.6565 58 -74.6565 59 -74.6565 60 -74.6565 61 -74.1204 62 -74.1204 63 -74.1204 64 -74.1204 65 -75.3032 66 -75.3032 67 -74.6874 68 -74.6874 69 -75.1099 70 -75.1099 71 -75.1099 72 -75.1099 73 -74.7200 74 -74.7200 75 -74.7200 76 -74.7200 77 -75.1962 78 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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 0.091 0.000 0.000 -0.002 0.000 0.000 -0.001 0.091 -2.120 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.796 -0.000 -0.000 -16.548 -0.000 -0.000 0.000 -0.001 -0.000 -16.799 0.001 -0.000 -16.551 0.000 -0.002 -0.002 -0.000 0.001 -16.800 -0.000 0.000 -16.552 0.000 0.000 -16.548 -0.000 -0.000 -16.296 -0.000 -0.000 0.000 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.002 -0.000 0.000 -16.552 -0.000 0.000 -16.300 -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 -0.000 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.006 -0.033 0.000 0.006 0.033 0.000 0.000 0.000 -0.000 0.001 -0.006 0.210 0.000 0.075 0.045 0.000 -0.069 -0.027 0.000 0.000 0.001 -0.002 -0.002 0.000 0.000 3.337 0.000 0.000 -1.310 0.000 0.000 0.033 0.005 0.000 0.000 0.000 -0.006 0.075 0.000 3.156 -0.046 0.000 -1.160 0.047 0.000 0.000 0.033 -0.010 -0.006 -0.033 0.045 0.000 -0.046 3.139 0.000 0.047 -1.149 0.000 0.000 -0.021 -0.014 0.000 0.000 0.000 -1.310 0.000 0.000 1.295 0.000 0.000 -0.026 -0.005 0.000 0.000 0.000 0.006 -0.069 0.000 -1.160 0.047 0.000 1.174 -0.048 0.000 0.000 -0.028 0.012 0.005 0.033 -0.027 0.000 0.047 -1.149 0.000 -0.048 1.168 0.000 0.000 0.017 0.012 0.003 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.033 -0.021 0.000 -0.028 0.017 0.000 0.000 0.006 0.001 -0.001 -0.000 -0.002 0.000 -0.010 -0.014 0.000 0.012 0.012 0.000 0.000 0.001 0.002 -0.000 0.001 -0.002 0.000 -0.006 0.000 0.000 0.005 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2931576 Edisp (eV): -12.39215 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.69273 1135.69273 1135.69273 Ewald -5319.00366 -8098.37941 -7249.34602 -0.00000 0.00000 372.20735 Hartree 5907.05765 4070.01116 4345.65869 0.00005 -0.00010 294.06431 E(xc) -2508.50914 -2513.19884 -2509.62668 0.00014 0.00002 0.93519 Local -8848.94099 -4436.90755 -5365.59849 0.00104 0.00014 -663.36857 n-local -685.94589 -694.57085 -685.23611 0.00263 0.00015 -2.67350 augment 157.50072 170.14729 156.82445 -0.00126 0.00036 0.74107 Kinetic 10176.00106 10381.30060 10186.50930 0.06859 0.00067 -1.92893 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00190 -15.02630 -14.03225 -0.00000 0.00000 0.40540 ------------------------------------------------------------------------------------- Total -0.14941 -0.93118 0.84561 0.00000 0.00000 0.38231 in kB -0.15745 -0.98125 0.89108 0.00000 0.00000 0.40287 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1520.42 direct lattice vectors reciprocal lattice vectors 19.901113439 0.000000000 -0.291110573 0.050322116 -0.062647232 0.005036364 9.950556720 7.981198554 -0.145555286 0.000000000 0.125294465 0.000000000 -0.959430068 0.000000000 9.586389766 0.001528135 0.000000000 0.104467496 length of vectors 19.903242487 12.756735308 9.634281229 0.080513080 0.125294465 0.104478673 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.007779 0.000000 -0.105054 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6308336081 eV energy without entropy= -688.6308336081 energy(sigma->0) = -688.63083361 d Force = 0.1118222E-01[-0.102E-01, 0.325E-01] d Energy = 0.1139278E-01-0.211E-03 d Force = 0.2216712E+02[ 0.226E+02, 0.217E+02] d Ewald = 0.3032432E+02-0.816E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2181437E-01 (-0.1530411E+01) number of electron 560.0000032 magnetization augmentation part 35.1014201 magnetization free energy = -0.676216872157E+03 energy without entropy= -0.676216872157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2652409E-01 (-0.3286836E-01) number of electron 560.0000032 magnetization augmentation part 35.1201882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 0.9690 free energy = -0.676243396243E+03 energy without entropy= -0.676243396243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2180701E-02 (-0.6977302E-03) number of electron 560.0000032 magnetization augmentation part 35.1202349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 1.0630 1.7128 free energy = -0.676241215542E+03 energy without entropy= -0.676241215542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2578417E-03 (-0.4561873E-03) number of electron 560.0000032 magnetization augmentation part 35.1167888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.1843 1.0224 1.0224 free energy = -0.676240957700E+03 energy without entropy= -0.676240957700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.2971016E-04 (-0.7796416E-04) number of electron 560.0000032 magnetization augmentation part 35.1170422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 2.4181 1.1003 1.1003 0.8321 free energy = -0.676240987410E+03 energy without entropy= -0.676240987410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1544437E-04 (-0.1352190E-04) number of electron 560.0000032 magnetization augmentation part 35.1169232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.4907 1.3595 1.0828 1.0046 1.0046 free energy = -0.676241002855E+03 energy without entropy= -0.676241002855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4348731E-05 (-0.1848385E-05) number of electron 560.0000032 magnetization augmentation part 35.1169232 magnetization free energy = -0.676240998506E+03 energy without entropy= -0.676240998506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5325 2 -35.5325 3 -35.2449 4 -35.2449 5 -35.0482 6 -35.0482 7 -35.0482 8 -35.0482 9 -38.9807 10 -39.1640 11 -38.9852 12 -38.9852 13 -39.0272 14 -39.0272 15 -39.0272 16 -39.0272 17 -95.1099 18 -95.1099 19 -95.1099 20 -95.1099 21 -94.8257 22 -94.8257 23 -94.8257 24 -94.8257 25 -93.8210 26 -93.8210 27 -93.4627 28 -93.4627 29 -93.2690 30 -93.2690 31 -93.2690 32 -93.2690 33 -74.3878 34 -74.3878 35 -74.3878 36 -74.3878 37 -74.5733 38 -74.5733 39 -74.5733 40 -74.5733 41 -74.6009 42 -74.6009 43 -74.6009 44 -74.6009 45 -74.7891 46 -74.7891 47 -74.7891 48 -74.7891 49 -74.5570 50 -74.5570 51 -74.5570 52 -74.5570 53 -74.4472 54 -74.4472 55 -74.4472 56 -74.4472 57 -74.6755 58 -74.6755 59 -74.6755 60 -74.6755 61 -74.1367 62 -74.1367 63 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8.91407 -0.017015 -0.000000 0.096748 6.74371 -0.00000 0.37840 0.017015 -0.000000 -0.096748 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6488990816 eV energy without entropy= -688.6488990816 energy(sigma->0) = -688.64889908 d Force = 0.1765115E-01[ 0.764E-02, 0.277E-01] d Energy = 0.1806547E-01-0.414E-03 d Force = 0.4925277E+01[ 0.512E+01, 0.473E+01] d Ewald = 0.1016483E+02-0.524E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018065 1 .order -0.018266 -0.028298 -0.008235 (g-gl).g = 0.937E-01 g.g = 0.976E-01 gl.gl = 0.104E+00 g(Force) = 0.969E-01 g(Stress)= 0.704E-03 ortho =-0.184E-01 gamma = 0.89969 trial = 0.34895 opt step = 0.50585 (harmonic = 0.49218) maximal distance =0.03453469 next E = -688.650732 (d E = -0.01990) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1018726E-01 (-0.3099005E+00) number of electron 560.0000030 magnetization augmentation part 35.1071992 magnetization free energy = -0.676230815595E+03 energy without entropy= -0.676230815595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5325805E-02 (-0.6609012E-02) number of electron 560.0000030 magnetization augmentation part 35.1153159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 0.9783 free energy = -0.676236141400E+03 energy without entropy= -0.676236141400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4394002E-03 (-0.1428184E-03) number of electron 560.0000030 magnetization augmentation part 35.1158155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 1.0648 1.6984 free energy = -0.676235702000E+03 energy without entropy= -0.676235702000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5287948E-04 (-0.9089437E-04) number of electron 560.0000030 magnetization augmentation part 35.1144194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.1669 1.0222 1.0222 free energy = -0.676235649120E+03 energy without entropy= -0.676235649120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.7528201E-05 (-0.1544347E-04) number of electron 560.0000030 magnetization augmentation part 35.1144892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.4142 1.1027 1.1027 0.8269 free energy = -0.676235656648E+03 energy without entropy= -0.676235656648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.3972258E-05 (-0.2727237E-05) number of electron 560.0000030 magnetization augmentation part 35.1144892 magnetization free energy = -0.676235660621E+03 energy without entropy= -0.676235660621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5305 2 -35.5305 3 -35.2426 4 -35.2426 5 -35.0507 6 -35.0507 7 -35.0507 8 -35.0507 9 -38.9690 10 -39.1340 11 -38.9849 12 -38.9849 13 -39.0280 14 -39.0280 15 -39.0280 16 -39.0280 17 -95.1133 18 -95.1133 19 -95.1133 20 -95.1133 21 -94.8244 22 -94.8244 23 -94.8244 24 -94.8244 25 -93.8142 26 -93.8142 27 -93.4570 28 -93.4570 29 -93.2683 30 -93.2683 31 -93.2683 32 -93.2683 33 -74.3972 34 -74.3972 35 -74.3972 36 -74.3972 37 -74.5790 38 -74.5790 39 -74.5790 40 -74.5790 41 -74.6043 42 -74.6043 43 -74.6043 44 -74.6043 45 -74.7780 46 -74.7780 47 -74.7780 48 -74.7780 49 -74.5445 50 -74.5445 51 -74.5445 52 -74.5445 53 -74.4375 54 -74.4375 55 -74.4375 56 -74.4375 57 -74.6854 58 -74.6854 59 -74.6854 60 -74.6854 61 -74.1437 62 -74.1437 63 -74.1437 64 -74.1437 65 -75.2575 66 -75.2575 67 -74.6678 68 -74.6678 69 -75.0985 70 -75.0985 71 -75.0985 72 -75.0985 73 -74.7256 74 -74.7256 75 -74.7256 76 -74.7256 77 -75.2010 78 -75.2010 79 -75.2010 80 -75.2010 81 -75.1142 82 -75.1142 83 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7.9446 0.00000 316 8.0053 0.00000 317 8.0205 0.00000 318 8.0271 0.00000 319 8.0484 0.00000 320 8.0779 0.00000 321 8.0879 0.00000 322 8.0967 0.00000 323 8.1258 0.00000 324 8.1525 0.00000 325 8.2236 0.00000 326 8.2906 0.00000 327 8.3147 0.00000 328 8.3389 0.00000 329 8.3816 0.00000 330 8.4432 0.00000 331 8.4685 0.00000 332 8.4769 0.00000 333 8.4901 0.00000 334 8.5308 0.00000 335 8.5489 0.00000 336 8.5615 0.00000 337 8.6107 0.00000 338 8.6221 0.00000 339 8.6744 0.00000 340 8.6851 0.00000 341 8.7131 0.00000 342 8.7182 0.00000 343 8.7589 0.00000 344 8.8267 0.00000 345 8.8518 0.00000 346 8.8539 0.00000 347 8.8692 0.00000 348 8.8866 0.00000 349 8.9335 0.00000 350 8.9783 0.00000 351 8.9960 0.00000 352 9.1290 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2489 2.00000 2 -28.2489 2.00000 3 -27.9726 2.00000 4 -27.9726 2.00000 5 -27.7794 2.00000 6 -27.7794 2.00000 7 -27.7728 2.00000 8 -27.7728 2.00000 9 -23.4956 2.00000 10 -23.4879 2.00000 11 -23.4357 2.00000 12 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2933758 Edisp (eV): -12.41494 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.51806 1136.51806 1136.51806 Ewald -5330.06139 -8113.35985 -7238.17883 0.00000 -0.00000 367.33349 Hartree 5895.64842 4070.83871 4344.60559 0.00005 -0.00008 285.39349 E(xc) -2508.49337 -2513.18557 -2509.50168 0.00014 0.00002 0.95537 Local -8827.09564 -4426.47217 -5373.12829 0.00099 0.00010 -648.15765 n-local -685.37537 -694.98477 -685.15139 0.00257 -0.00028 -2.40046 augment 157.44973 170.24263 156.55654 -0.00088 0.00012 0.62659 Kinetic 10175.02051 10384.46474 10183.30454 0.06854 0.00059 -3.81630 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01944 -15.05869 -14.01242 -0.00000 0.00000 0.40128 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0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6505972192 eV energy without entropy= -688.6505972192 energy(sigma->0) = -688.65059722 d Force = 0.1429725E-02[-0.574E-03, 0.343E-02] d Energy = 0.1698138E-02-0.268E-03 d Force = 0.2346190E+01[ 0.239E+01, 0.231E+01] d Ewald = 0.4706019E+01-0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4995348E-02 (-0.5899604E+00) number of electron 560.0000026 magnetization augmentation part 35.1151364 magnetization free energy = -0.676240651996E+03 energy without entropy= -0.676240651996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1101699E-01 (-0.1264491E-01) number of electron 560.0000026 magnetization augmentation part 35.1224240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 1.0491 free energy = -0.676251668981E+03 energy without entropy= -0.676251668981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8638902E-03 (-0.2863616E-03) number of electron 560.0000026 magnetization augmentation part 35.1285439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 1.0340 2.0234 free energy = -0.676250805091E+03 energy without entropy= -0.676250805091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4188881E-04 (-0.1577883E-03) number of electron 560.0000026 magnetization augmentation part 35.1289109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.4166 1.0502 1.0502 free energy = -0.676250763202E+03 energy without entropy= -0.676250763202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1462833E-04 (-0.2662074E-04) number of electron 560.0000026 magnetization augmentation part 35.1273969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.4963 0.8445 1.1317 1.1317 free energy = -0.676250777830E+03 energy without entropy= -0.676250777830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) 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----------------------------------------------------------------------------------------------- -.341E-10 0.560E-11 0.195E-09 0.515E-12 -.620E-13 0.114E-12 0.151E-13 -.107E-13 0.178E-14 -.371E-11 0.100E-10 0.116E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43927 -0.00000 3.80386 -0.003279 -0.000000 0.074704 5.51812 -0.00000 5.48784 0.003279 -0.000000 -0.074704 2.87716 -0.00000 8.72942 -0.056858 -0.000000 0.055102 16.08023 -0.00000 0.56229 0.056858 -0.000000 -0.055102 22.98281 4.89758 7.73728 0.057494 -0.000277 -0.037708 15.89412 4.89758 1.25950 -0.057494 -0.000277 0.037708 5.93435 3.06753 1.40696 -0.057494 0.000277 0.037708 13.02304 3.06753 7.88474 0.057494 0.000277 -0.037708 9.47870 -0.00000 4.64585 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49881 3.98256 4.71958 0.000000 -0.000000 -0.000000 14.45858 3.98256 4.57212 0.000000 -0.000000 -0.000000 19.69966 3.97125 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6.70418 0.014491 0.000254 0.023566 12.71923 4.79058 2.58753 -0.014491 0.000254 -0.023566 13.22660 -0.00000 7.67725 -0.086176 -0.000000 -0.063788 5.73079 -0.00000 1.61446 0.086176 -0.000000 0.063788 12.21488 -0.00000 8.92069 -0.016146 -0.000000 0.015809 6.74252 -0.00000 0.37102 0.016146 -0.000000 -0.015809 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6745774709 eV energy without entropy= -688.6745774709 energy(sigma->0) = -688.67457747 d Force = 0.2348888E-01[ 0.177E-01, 0.293E-01] d Energy = 0.2398025E-01-0.491E-03 d Force =-0.1230776E+02[-0.122E+02,-0.124E+02] d Ewald =-0.8634820E+01-0.367E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023980 1 .order -0.023907 -0.029986 -0.017827 (g-gl).g = 0.551E-01 g.g = 0.800E-01 gl.gl = 0.976E-01 g(Force) = 0.791E-01 g(Stress)= 0.895E-03 ortho =-0.204E-02 gamma = 0.56401 trial = 0.38033 opt step = 0.89409 (harmonic = 0.93798) maximal distance =0.03997463 next E = -688.686800 (d E = -0.03620) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1747878E-01 (-0.1077371E+01) number of electron 560.0000024 magnetization augmentation part 35.1272091 magnetization free energy = -0.676233299051E+03 energy without entropy= -0.676233299051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2022346E-01 (-0.2324391E-01) number of electron 560.0000024 magnetization augmentation part 35.1372992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 1.0520 free energy = -0.676253522514E+03 energy without entropy= -0.676253522514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1584921E-02 (-0.5270342E-03) number of electron 560.0000024 magnetization augmentation part 35.1453484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 1.0333 2.0279 free energy = -0.676251937593E+03 energy without entropy= -0.676251937593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7424963E-04 (-0.2926465E-03) number of electron 560.0000024 magnetization augmentation part 35.1457187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 2.4129 1.0523 1.0523 free energy = -0.676251863343E+03 energy without entropy= -0.676251863343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2410091E-04 (-0.4975436E-04) number of electron 560.0000024 magnetization augmentation part 35.1437260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 2.4932 0.8426 1.1304 1.1304 free energy = -0.676251887444E+03 energy without entropy= -0.676251887444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4184134E-05 (-0.6921009E-05) number of electron 560.0000024 magnetization augmentation part 35.1437260 magnetization free energy = -0.676251891628E+03 energy without entropy= -0.676251891628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5368 2 -35.5368 3 -35.2362 4 -35.2362 5 -35.0362 6 -35.0362 7 -35.0362 8 -35.0362 9 -39.0024 10 -39.1266 11 -38.9851 12 -38.9851 13 -39.0280 14 -39.0280 15 -39.0280 16 -39.0280 17 -95.0992 18 -95.0992 19 -95.0992 20 -95.0992 21 -94.8048 22 -94.8048 23 -94.8048 24 -94.8048 25 -93.8422 26 -93.8422 27 -93.4448 28 -93.4448 29 -93.2458 30 -93.2458 31 -93.2458 32 -93.2458 33 -74.3752 34 -74.3752 35 -74.3752 36 -74.3752 37 -74.5666 38 -74.5666 39 -74.5666 40 -74.5666 41 -74.5805 42 -74.5805 43 -74.5805 44 -74.5805 45 -74.7969 46 -74.7969 47 -74.7969 48 -74.7969 49 -74.5744 50 -74.5744 51 -74.5744 52 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-.842E-10 -.174E-09 -.114E-12 0.220E-12 -.185E-12 0.203E-13 -.266E-14 -.178E-13 0.306E-11 0.116E-10 -.237E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44842 -0.00000 3.80586 -0.008642 -0.000000 0.071225 5.51468 -0.00000 5.48651 0.008642 0.000000 -0.071225 2.87506 -0.00000 8.72789 -0.047308 0.000000 0.054674 16.08803 -0.00000 0.56449 0.047308 0.000000 -0.054674 22.99164 4.89146 7.73794 0.056599 -0.000393 -0.038046 15.89730 4.89146 1.25884 -0.056599 -0.000393 0.038046 5.93438 3.06612 1.40663 -0.056599 0.000393 0.038046 13.02872 3.06612 7.88574 0.056599 0.000393 -0.038046 9.48155 -0.00000 4.64619 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50008 3.97879 4.72009 0.000000 0.000000 -0.000000 14.46301 3.97879 4.57229 0.000000 0.000000 -0.000000 19.70747 3.96735 2.10774 0.037720 0.062635 -0.016581 19.18147 3.96735 6.88904 -0.037720 0.062635 0.016581 9.21855 3.99023 7.03684 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-0.264848 0.000000 -0.014922 5.72877 -0.00000 1.61274 0.264848 0.000000 0.014922 12.22150 -0.00000 8.92788 -0.010175 -0.000000 -0.086839 6.74159 -0.00000 0.36450 0.010175 0.000000 0.086839 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6875112073 eV energy without entropy= -688.6875112073 energy(sigma->0) = -688.68751121 d Force = 0.1309127E-01[ 0.229E-02, 0.239E-01] d Energy = 0.1293374E-01 0.158E-03 d Force =-0.1643598E+02[-0.163E+02,-0.165E+02] d Ewald =-0.1146171E+02-0.497E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1491413E-01 (-0.4698015E+00) number of electron 560.0000027 magnetization augmentation part 35.1470287 magnetization free energy = -0.676266801573E+03 energy without entropy= -0.676266801573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8317918E-02 (-0.9789535E-02) number of electron 560.0000027 magnetization augmentation part 35.1399253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.0121 free energy = -0.676275119491E+03 energy without entropy= -0.676275119491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6017434E-03 (-0.1941553E-03) number of electron 560.0000027 magnetization augmentation part 35.1388191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 1.0045 2.0409 free energy = -0.676274517748E+03 energy without entropy= -0.676274517748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5821255E-04 (-0.1396688E-03) number of electron 560.0000027 magnetization augmentation part 35.1397437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.2673 0.9909 0.9909 free energy = -0.676274459535E+03 energy without entropy= -0.676274459535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7176539E-05 (-0.2273033E-04) number of electron 560.0000027 magnetization augmentation part 35.1400323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.3660 1.1103 1.1103 0.8400 free energy = -0.676274466712E+03 energy without entropy= -0.676274466712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1451524E-05 (-0.4841631E-05) number of electron 560.0000027 magnetization augmentation part 35.1400323 magnetization free energy = -0.676274465260E+03 energy without entropy= -0.676274465260E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5396 2 -35.5396 3 -35.2321 4 -35.2321 5 -35.0364 6 -35.0364 7 -35.0364 8 -35.0364 9 -39.0045 10 -39.0997 11 -38.9919 12 -38.9919 13 -39.0346 14 -39.0346 15 -39.0346 16 -39.0346 17 -95.1037 18 -95.1037 19 -95.1037 20 -95.1037 21 -94.8036 22 -94.8036 23 -94.8036 24 -94.8036 25 -93.8350 26 -93.8350 27 -93.4408 28 -93.4408 29 -93.2471 30 -93.2471 31 -93.2471 32 -93.2471 33 -74.3639 34 -74.3639 35 -74.3639 36 -74.3639 37 -74.5745 38 -74.5745 39 -74.5745 40 -74.5745 41 -74.5918 42 -74.5918 43 -74.5918 44 -74.5918 45 -74.7935 46 -74.7935 47 -74.7935 48 -74.7935 49 -74.5635 50 -74.5635 51 -74.5635 52 -74.5635 53 -74.4328 54 -74.4328 55 -74.4328 56 -74.4328 57 -74.6849 58 -74.6849 59 -74.6849 60 -74.6849 61 -74.1132 62 -74.1132 63 -74.1132 64 -74.1132 65 -75.2316 66 -75.2316 67 -74.7116 68 -74.7116 69 -75.0785 70 -75.0785 71 -75.0785 72 -75.0785 73 -74.7488 74 -74.7488 75 -74.7488 76 -74.7488 77 -75.2084 78 -75.2084 79 -75.2084 80 -75.2084 81 -75.1083 82 -75.1083 83 -75.1083 84 -75.1083 85 -74.9158 86 -74.9158 87 -38.7750 88 -38.7750 89 -39.1120 90 -39.1120 91 -37.8444 92 -37.8444 93 -38.7961 94 -38.7961 95 -38.2431 96 -38.2431 97 -38.2431 98 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-.646E+02 0.125E-11 0.142E+02 0.695E+01 0.000E+00 -.216E+01 0.198E-02 -.797E-07 -.338E-03 0.162E+02 -.504E-06 -.793E+02 -.168E+02 -.781E-12 0.874E+02 0.609E+00 0.000E+00 -.807E+01 -.111E-02 0.555E-07 -.107E-02 -.162E+02 0.504E-06 0.793E+02 0.168E+02 0.142E-11 -.874E+02 -.609E+00 0.000E+00 0.807E+01 0.111E-02 -.555E-07 0.107E-02 ----------------------------------------------------------------------------------------------- -.538E-10 0.113E-09 0.420E-09 -.686E-12 0.356E-12 -.199E-12 -.320E-13 -.213E-13 0.178E-14 -.669E-11 -.287E-10 -.178E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45654 -0.00000 3.81073 -0.013500 0.000000 0.070308 5.51398 -0.00000 5.48689 0.013500 0.000000 -0.070308 2.87461 -0.00000 8.73019 -0.045279 0.000000 0.055600 16.09591 -0.00000 0.56743 0.045279 0.000000 -0.055600 23.00214 4.88825 7.74283 0.054723 -0.000342 -0.038003 15.90098 4.88825 1.26121 -0.054723 -0.000342 0.038003 5.93468 3.06569 1.40800 -0.054723 0.000342 0.038003 13.03584 3.06569 7.88962 0.054723 0.000342 -0.038003 9.48526 -0.00000 4.64881 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50211 3.97697 4.72221 0.000000 0.000000 -0.000000 14.46841 3.97697 4.57541 0.000000 0.000000 -0.000000 19.71592 3.96621 2.11240 0.027908 0.060010 -0.038523 19.18719 3.96621 6.89163 -0.027908 0.060010 0.038523 9.22089 3.98773 7.03843 -0.027908 -0.060010 0.038523 9.74963 3.98773 2.25919 0.027908 -0.060010 -0.038523 21.36594 5.22719 4.64817 -0.014605 -0.054486 0.037184 17.53718 5.22719 4.35586 0.014605 -0.054486 -0.037184 7.57088 2.72675 4.50266 0.014605 0.054486 -0.037184 11.39964 2.72675 4.79496 -0.014605 0.054486 0.037184 17.07561 2.71637 9.21872 -0.083390 0.060525 0.005504 21.82750 2.71637 -0.21469 0.083390 0.060525 -0.005504 11.86120 5.23757 -0.06790 0.083390 -0.060525 -0.005504 7.10932 5.23757 9.36552 -0.083390 -0.060525 0.005504 3.95665 -0.00000 2.47945 -0.015538 0.000000 -0.029077 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0.050630 0.077899 20.91727 6.53062 4.04435 -0.060866 0.135762 -0.006696 17.98584 6.53062 4.95968 0.060866 0.135762 0.006696 8.01955 1.42332 5.10648 0.060866 -0.135762 0.006696 10.95098 1.42332 4.19114 -0.060866 -0.135762 -0.006696 20.35141 1.42466 8.77973 -0.031075 -0.078351 0.007092 18.55170 1.42466 0.22431 0.031075 -0.078351 -0.007092 8.58541 6.52928 0.37110 0.031075 0.078351 -0.007092 10.38512 6.52928 8.92652 -0.031075 0.078351 0.007092 21.28317 2.89794 1.16026 0.034505 0.052835 0.044681 17.61995 2.89794 7.84378 -0.034505 0.052835 -0.044681 7.65365 5.05601 7.99057 -0.034505 -0.052835 -0.044681 11.31687 5.05601 1.30705 0.034505 -0.052835 0.044681 22.85280 5.31356 4.74108 0.018855 -0.056150 0.024139 16.05032 5.31356 4.26296 -0.018855 -0.056150 -0.024139 6.08402 2.64038 4.40975 -0.018855 0.056150 -0.024139 12.88650 2.64038 4.88787 0.018855 0.056150 0.024139 3.36387 2.64901 0.10681 0.101285 0.013697 -0.021424 15.60665 2.64901 9.19081 -0.101285 0.013697 0.021424 25.57295 5.30493 9.04402 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-0.020827 0.116258 -0.034822 15.25942 1.98881 6.20477 0.020827 0.116258 0.034822 25.22571 5.96513 6.05798 0.020827 -0.116258 0.034822 13.67740 5.96513 2.94606 -0.020827 -0.116258 -0.034822 22.69175 3.17625 2.44320 -0.034176 -0.007306 -0.042631 16.21136 3.17625 6.56083 0.034176 -0.007306 0.042631 6.24507 4.77769 6.70763 0.034176 0.007306 0.042631 12.72546 4.77769 2.59000 -0.034176 0.007306 -0.042631 13.23885 -0.00000 7.68468 -0.191535 0.000000 -0.017399 5.73167 -0.00000 1.61294 0.191535 0.000000 0.017399 12.22846 -0.00000 8.93535 0.005346 0.000000 -0.085169 6.74206 -0.00000 0.36227 -0.005346 0.000000 0.085169 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7104593527 eV energy without entropy= -688.7104593527 energy(sigma->0) = -688.71045935 d Force = 0.2221835E-01[ 0.187E-01, 0.257E-01] d Energy = 0.2294815E-01-0.730E-03 d Force =-0.3972463E+01[-0.390E+01,-0.405E+01] d Ewald =-0.4495257E+01 0.523E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022948 1 .order -0.022862 -0.026679 -0.019044 (g-gl).g = 0.105E+00 g.g = 0.101E+00 gl.gl = 0.800E-01 g(Force) = 0.955E-01 g(Stress)= 0.593E-02 ortho = 0.285E-02 gamma = 1.31673 trial = 0.25364 opt step = 0.77722 (harmonic = 0.88630) maximal distance =0.04996071 next E = -688.730877 (d E = -0.04337) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1098783E-01 (-0.2001349E+01) number of electron 560.0000043 magnetization augmentation part 35.1468820 magnetization free energy = -0.676263478880E+03 energy without entropy= -0.676263478880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3567981E-01 (-0.4191948E-01) number of electron 560.0000043 magnetization augmentation part 35.1334165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 1.0069 free energy = -0.676299158694E+03 energy without entropy= -0.676299158694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2665882E-02 (-0.8320390E-03) number of electron 560.0000043 magnetization augmentation part 35.1300145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 1.0025 2.0337 free energy = -0.676296492812E+03 energy without entropy= -0.676296492812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2692301E-03 (-0.6046522E-03) number of electron 560.0000043 magnetization augmentation part 35.1313626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 2.2594 0.9910 0.9910 free energy = -0.676296223582E+03 energy without entropy= -0.676296223582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3354317E-04 (-0.9740721E-04) number of electron 560.0000043 magnetization augmentation part 35.1320023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.3633 1.1123 1.1123 0.8394 free energy = -0.676296257125E+03 energy without entropy= -0.676296257125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2067944E-05 (-0.2059378E-04) number of electron 560.0000043 magnetization augmentation part 35.1320955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.4126 1.1396 1.1396 1.0392 1.0392 free energy = -0.676296255057E+03 energy without entropy= -0.676296255057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.9280673E-05 (-0.2614350E-05) number of electron 560.0000043 magnetization augmentation part 35.1320955 magnetization free energy = -0.676296245777E+03 energy without entropy= -0.676296245777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5464 2 -35.5464 3 -35.2246 4 -35.2246 5 -35.0399 6 -35.0399 7 -35.0399 8 -35.0399 9 -39.0071 10 -39.0411 11 -39.0063 12 -39.0063 13 -39.0472 14 -39.0472 15 -39.0472 16 -39.0472 17 -95.1124 18 -95.1124 19 -95.1124 20 -95.1124 21 -94.8005 22 -94.8005 23 -94.8005 24 -94.8005 25 -93.8224 26 -93.8224 27 -93.4327 28 -93.4327 29 -93.2505 30 -93.2505 31 -93.2505 32 -93.2505 33 -74.3395 34 -74.3395 35 -74.3395 36 -74.3395 37 -74.5900 38 -74.5900 39 -74.5900 40 -74.5900 41 -74.6138 42 -74.6138 43 -74.6138 44 -74.6138 45 -74.7877 46 -74.7877 47 -74.7877 48 -74.7877 49 -74.5414 50 -74.5414 51 -74.5414 52 -74.5414 53 -74.4618 54 -74.4618 55 -74.4618 56 -74.4618 57 -74.6948 58 -74.6948 59 -74.6948 60 -74.6948 61 -74.1191 62 -74.1191 63 -74.1191 64 -74.1191 65 -75.1931 66 -75.1931 67 -74.7431 68 -74.7431 69 -75.0659 70 -75.0659 71 -75.0659 72 -75.0659 73 -74.7632 74 -74.7632 75 -74.7632 76 -74.7632 77 -75.2056 78 -75.2056 79 -75.2056 80 -75.2056 81 -75.1153 82 -75.1153 83 -75.1153 84 -75.1153 85 -74.9205 86 -74.9205 87 -38.7205 88 -38.7205 89 -39.0367 90 -39.0367 91 -37.8531 92 -37.8531 93 -38.8389 94 -38.8389 95 -38.2124 96 -38.2124 97 -38.2124 98 -38.2124 99 -38.5479 100 -38.5480 101 -38.5479 102 -38.5480 103 -38.2048 104 -38.2048 105 -38.2048 106 -38.2048 107 -38.3307 108 -38.3307 109 -38.3307 110 -38.3307 111 -38.8801 112 -38.8801 113 -38.8801 114 -38.8801 115 -38.6684 116 -38.6684 117 -38.6684 118 -38.6684 119 -38.5888 120 -38.5888 121 -38.5888 122 -38.5888 123 -38.4864 124 -38.4863 125 -38.4864 126 -38.4863 127 -38.4100 128 -38.4100 129 -38.5801 130 -38.5801 E-fermi : -0.2147 XC(G=0): -8.5605 alpha+bet : -7.7555 Fermi energy: -0.2146624587 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.000000 -0.082993 6.74303 -0.00000 0.35767 -0.037273 0.000000 0.082993 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7325448717 eV energy without entropy= -688.7325448717 energy(sigma->0) = -688.73254487 d Force = 0.2249928E-01[ 0.635E-02, 0.386E-01] d Energy = 0.2208552E-01 0.414E-03 d Force =-0.7739851E+01[-0.743E+01,-0.805E+01] d Ewald =-0.8782910E+01 0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1932924E-01 (-0.7699414E+00) number of electron 560.0000051 magnetization augmentation part 35.1449838 magnetization free energy = -0.676315584301E+03 energy without entropy= -0.676315584301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1441902E-01 (-0.1767794E-01) number of electron 560.0000051 magnetization augmentation part 35.1290574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 1.0399 free energy = -0.676330003320E+03 energy without entropy= -0.676330003320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.9124419E-03 (-0.4499995E-03) number of electron 560.0000051 magnetization augmentation part 35.1186899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 1.0977 1.8803 free energy = -0.676329090878E+03 energy without entropy= -0.676329090878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5209367E-04 (-0.2164014E-03) number of electron 560.0000051 magnetization augmentation part 35.1199794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.3480 1.0411 1.0411 free energy = -0.676329038784E+03 energy without entropy= -0.676329038784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6176 total energy-change (2. order) :-0.3134897E-05 (-0.4029144E-04) number of electron 560.0000051 magnetization augmentation part 35.1222681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.4856 1.1209 1.1209 0.8275 free energy = -0.676329041919E+03 energy without entropy= -0.676329041919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4009955E-05 (-0.6476537E-05) number of electron 560.0000051 magnetization augmentation part 35.1222681 magnetization free energy = -0.676329037909E+03 energy without entropy= -0.676329037909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5541 2 -35.5541 3 -35.2212 4 -35.2212 5 -35.0443 6 -35.0443 7 -35.0443 8 -35.0443 9 -39.0173 10 -39.0303 11 -39.0180 12 -39.0180 13 -39.0546 14 -39.0546 15 -39.0546 16 -39.0546 17 -95.1314 18 -95.1314 19 -95.1314 20 -95.1314 21 -94.8082 22 -94.8082 23 -94.8082 24 -94.8082 25 -93.8227 26 -93.8227 27 -93.4237 28 -93.4237 29 -93.2445 30 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-0.032754 0.016812 -0.055288 22.71242 3.17999 2.45348 0.010260 -0.040689 -0.033512 16.23458 3.17999 6.57637 -0.010260 -0.040689 0.033512 6.25794 4.76441 6.71969 -0.010260 0.040689 0.033512 12.73578 4.76441 2.59680 0.010260 0.040689 -0.033512 13.25220 -0.00000 7.70216 -0.011793 -0.000000 -0.011252 5.74152 -0.00000 1.61434 0.011793 -0.000000 0.011252 12.25134 -0.00000 8.96009 0.043901 -0.000000 0.026235 6.74239 -0.00000 0.35641 -0.043901 -0.000000 -0.026235 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7607337568 eV energy without entropy= -688.7607337568 energy(sigma->0) = -688.76073376 d Force = 0.2894750E-01[ 0.197E-01, 0.382E-01] d Energy = 0.2818889E-01 0.759E-03 d Force = 0.6981336E+01[ 0.707E+01, 0.689E+01] d Ewald = 0.3337690E+01 0.364E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028189 1 .order -0.028241 -0.037828 -0.018654 (g-gl).g = 0.912E-01 g.g = 0.983E-01 gl.gl = 0.101E+00 g(Force) = 0.956E-01 g(Stress)= 0.270E-02 ortho = 0.812E-02 gamma = 0.89870 trial = 0.35836 opt step = 0.70701 (harmonic = 0.70701) maximal distance =0.04432867 next E = -688.769861 (d E = -0.03732) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1169015E-02 (-0.7290438E+00) number of electron 560.0000054 magnetization augmentation part 35.1335928 magnetization free energy = -0.676330210934E+03 energy without entropy= -0.676330210934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1377328E-01 (-0.1679332E-01) number of electron 560.0000054 magnetization augmentation part 35.1180651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 1.0470 free energy = -0.676343984213E+03 energy without entropy= -0.676343984213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8479716E-03 (-0.4223076E-03) number of electron 560.0000054 magnetization augmentation part 35.1080316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.0933 1.8757 free energy = -0.676343136242E+03 energy without entropy= -0.676343136242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4306268E-04 (-0.2034583E-03) number of electron 560.0000054 magnetization augmentation part 35.1092040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.3401 1.0409 1.0409 free energy = -0.676343093179E+03 energy without entropy= -0.676343093179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) :-0.2273300E-05 (-0.3797574E-04) number of electron 560.0000054 magnetization augmentation part 35.1114925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 2.4812 1.1198 1.1198 0.8260 free energy = -0.676343095452E+03 energy without entropy= -0.676343095452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.3754831E-05 (-0.6209928E-05) number of electron 560.0000054 magnetization augmentation part 35.1114925 magnetization free energy = -0.676343091698E+03 energy without entropy= -0.676343091698E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5619 2 -35.5619 3 -35.2185 4 -35.2185 5 -35.0487 6 -35.0487 7 -35.0487 8 -35.0487 9 -39.0275 10 -39.0212 11 -39.0287 12 -39.0287 13 -39.0616 14 -39.0616 15 -39.0616 16 -39.0616 17 -95.1493 18 -95.1493 19 -95.1493 20 -95.1493 21 -94.8160 22 -94.8160 23 -94.8160 24 -94.8160 25 -93.8231 26 -93.8231 27 -93.4156 28 -93.4156 29 -93.2388 30 -93.2388 31 -93.2388 32 -93.2388 33 -74.3929 34 -74.3929 35 -74.3929 36 -74.3929 37 -74.6179 38 -74.6179 39 -74.6179 40 -74.6179 41 -74.6306 42 -74.6306 43 -74.6306 44 -74.6306 45 -74.8077 46 -74.8077 47 -74.8077 48 -74.8077 49 -74.5651 50 -74.5651 51 -74.5651 52 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XC(G=0): -8.5556 alpha+bet : -7.7456 Fermi energy: -0.2189370165 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2796 2.00000 2 -28.2796 2.00000 3 -27.9495 2.00000 4 -27.9495 2.00000 5 -27.7777 2.00000 6 -27.7776 2.00000 7 -27.7708 2.00000 8 -27.7707 2.00000 9 -23.5501 2.00000 10 -23.5405 2.00000 11 -23.4907 2.00000 12 -23.4872 2.00000 13 -23.1863 2.00000 14 -23.1788 2.00000 15 -23.1154 2.00000 16 -23.1098 2.00000 17 -20.0259 2.00000 18 -19.9942 2.00000 19 -19.9153 2.00000 20 -19.8943 2.00000 21 -19.8814 2.00000 22 -19.8613 2.00000 23 -19.8227 2.00000 24 -19.8122 2.00000 25 -19.7905 2.00000 26 -19.7859 2.00000 27 -19.7809 2.00000 28 -19.7681 2.00000 29 -19.6500 2.00000 30 -19.6464 2.00000 31 -19.6452 2.00000 32 -19.6268 2.00000 33 -19.6144 2.00000 34 -19.6091 2.00000 35 -19.5991 2.00000 36 -19.5989 2.00000 37 -19.4064 2.00000 38 -19.3894 2.00000 39 -19.3414 2.00000 40 -19.3394 2.00000 41 -19.3331 2.00000 42 -19.3149 2.00000 43 -19.2879 2.00000 44 -19.2829 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13.25610 -0.00000 7.70905 0.013175 -0.000000 0.001536 5.74527 -0.00000 1.61527 -0.013175 -0.000000 -0.001536 12.25962 -0.00000 8.96914 0.050757 -0.000000 0.133874 6.74175 -0.00000 0.35518 -0.050757 -0.000000 -0.133874 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7699925739 eV energy without entropy= -688.7699925739 energy(sigma->0) = -688.76999257 d Force = 0.1064154E-01[ 0.209E-02, 0.192E-01] d Energy = 0.9258817E-02 0.138E-02 d Force = 0.6961544E+01[ 0.705E+01, 0.688E+01] d Ewald = 0.3428139E+01 0.353E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1024951E-01 (-0.1055484E+01) number of electron 560.0000053 magnetization augmentation part 35.1183447 magnetization free energy = -0.676353344959E+03 energy without entropy= -0.676353344959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2021072E-01 (-0.2230620E-01) number of electron 560.0000053 magnetization augmentation part 35.1137315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0067 1.0067 free energy = -0.676373555679E+03 energy without entropy= -0.676373555679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9976854E-03 (-0.4596857E-03) number of electron 560.0000053 magnetization augmentation part 35.1104296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 1.0008 2.0242 free energy = -0.676372557994E+03 energy without entropy= -0.676372557994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3110844E-04 (-0.3019818E-03) number of electron 560.0000053 magnetization augmentation part 35.1103841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 2.2584 0.9917 0.9917 free energy = -0.676372589102E+03 energy without entropy= -0.676372589102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1682669E-04 (-0.5033569E-04) number of electron 560.0000053 magnetization augmentation part 35.1109288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.3402 1.1008 1.1008 0.8419 free energy = -0.676372605929E+03 energy without entropy= -0.676372605929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9989526E-06 (-0.1148136E-04) number of electron 560.0000053 magnetization augmentation part 35.1111020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.4228 1.0831 1.0831 1.0163 1.0163 free energy = -0.676372606928E+03 energy without entropy= -0.676372606928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.4967202E-05 (-0.1192456E-05) number of electron 560.0000053 magnetization augmentation part 35.1111020 magnetization free energy = -0.676372601961E+03 energy without entropy= -0.676372601961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5608 2 -35.5608 3 -35.2105 4 -35.2105 5 -35.0427 6 -35.0427 7 -35.0427 8 -35.0427 9 -39.0398 10 -39.0162 11 -39.0213 12 -39.0213 13 -39.0725 14 -39.0725 15 -39.0725 16 -39.0725 17 -95.1547 18 -95.1547 19 -95.1547 20 -95.1547 21 -94.8204 22 -94.8204 23 -94.8204 24 -94.8204 25 -93.8270 26 -93.8270 27 -93.4073 28 -93.4073 29 -93.2281 30 -93.2281 31 -93.2281 32 -93.2281 33 -74.3761 34 -74.3760 35 -74.3761 36 -74.3760 37 -74.6333 38 -74.6333 39 -74.6333 40 -74.6333 41 -74.6416 42 -74.6416 43 -74.6416 44 -74.6416 45 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0.212E-03 ----------------------------------------------------------------------------------------------- -.174E-09 0.252E-11 0.218E-09 -.760E-12 -.116E-12 0.540E-12 0.107E-13 -.888E-14 -.160E-13 -.882E-11 -.506E-11 0.124E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.49780 -0.00000 3.84620 -0.029301 0.000000 0.051158 5.50986 -0.00000 5.48508 0.029301 0.000000 -0.051158 2.86929 -0.00000 8.74818 -0.003558 0.000000 0.052159 16.13837 -0.00000 0.58310 0.003558 0.000000 -0.052159 23.05922 4.87438 7.77226 0.042279 0.004645 -0.029791 15.91234 4.87438 1.28012 -0.042279 0.004645 0.029791 5.93039 3.06629 1.41957 -0.042279 -0.004645 0.029791 13.07727 3.06629 7.91171 0.042279 -0.004645 -0.029791 9.50383 -0.00000 4.66564 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51286 3.97034 4.73536 -0.000000 0.000000 0.000000 14.49480 3.97034 4.59592 -0.000000 0.000000 0.000000 19.75861 3.96664 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0.024910 0.006487 -0.020796 15.37905 2.67883 3.24090 -0.024910 0.006487 0.020796 25.36100 5.26184 3.10146 -0.024910 -0.006487 0.020796 13.61055 5.26184 5.95093 0.024910 -0.006487 -0.020796 20.53788 5.77555 1.47874 -0.156650 -0.007459 -0.065726 18.43367 5.77555 7.57365 0.156650 -0.007459 0.065726 8.45172 2.16513 7.71309 0.156650 0.007459 0.065726 10.55594 2.16513 1.61818 -0.156650 0.007459 -0.065726 19.76768 2.09375 6.16321 0.006778 0.092090 0.048257 19.20388 2.09375 2.88918 -0.006778 0.092090 -0.048257 9.22193 5.84692 3.02862 -0.006778 -0.092090 -0.048257 9.78573 5.84692 6.30265 0.006778 -0.092090 0.048257 3.61998 2.97543 3.17258 0.023330 -0.020542 0.047908 15.38768 2.97543 6.15870 -0.023330 -0.020542 -0.047908 25.36963 4.96525 6.01926 -0.023330 0.020542 -0.047908 13.60192 4.96525 3.03313 0.023330 0.020542 0.047908 12.30668 -0.00000 7.99972 -0.112079 0.000000 -0.089071 6.70098 -0.00000 1.33155 0.112079 0.000000 0.089071 1.84484 -0.00000 1.87826 0.086588 0.000000 0.146061 17.16282 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0.040978 20.80410 6.19554 2.33474 -0.016674 0.027112 -0.044730 18.16745 6.19554 6.71765 0.016674 0.027112 0.044730 8.18551 1.74514 6.85710 0.016674 -0.027112 0.044730 10.82216 1.74514 2.47418 -0.016674 -0.027112 -0.044730 20.47023 1.95696 5.49985 0.030487 -0.019200 0.002504 18.50133 1.95696 3.55253 -0.030487 -0.019200 -0.002504 8.51938 5.98371 3.69198 -0.030487 0.019200 -0.002504 10.48828 5.98371 5.63930 0.030487 0.019200 0.002504 20.04467 1.61184 6.98169 0.081636 0.029069 -0.009808 18.92689 1.61184 2.07069 -0.081636 0.029069 0.009808 8.94494 6.32884 2.21014 -0.081636 -0.029069 0.009808 10.06272 6.32884 7.12114 0.081636 -0.029069 -0.009808 3.71407 1.99235 3.08246 -0.035243 0.062852 -0.038161 15.29359 1.99235 6.24881 0.035243 0.062852 0.038161 25.27553 5.94832 6.10937 0.035243 -0.062852 0.038161 13.69602 5.94832 2.94302 -0.035243 -0.062852 -0.038161 22.72320 3.18275 2.46228 0.006109 -0.024480 -0.039323 16.24836 3.18275 6.59011 -0.006109 -0.024480 0.039323 6.26641 4.75792 6.72955 -0.006109 0.024480 0.039323 12.74125 4.75792 2.60172 0.006109 0.024480 -0.039323 13.25922 -0.00000 7.71508 -0.052567 0.000000 0.007913 5.74845 -0.00000 1.61620 0.052567 0.000000 -0.007913 12.26870 -0.00000 8.97957 0.035137 0.000000 0.000219 6.73896 -0.00000 0.35171 -0.035137 0.000000 -0.000219 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7979845505 eV energy without entropy= -688.7979845505 energy(sigma->0) = -688.79798455 d Force = 0.2858280E-01[ 0.194E-01, 0.378E-01] d Energy = 0.2799198E-01 0.591E-03 d Force =-0.3437260E+01[-0.328E+01,-0.360E+01] d Ewald =-0.4174052E+01 0.737E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027992 1 .order -0.027944 -0.037136 -0.018751 (g-gl).g = 0.980E-01 g.g = 0.929E-01 gl.gl = 0.983E-01 g(Force) = 0.894E-01 g(Stress)= 0.345E-02 ortho = 0.956E-03 gamma = 0.99761 trial = 0.39568 opt step = 0.79920 (harmonic = 0.79920) maximal distance =0.05338028 next E = -688.807498 (d E = -0.03750) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8552023E-02 (-0.1097489E+01) number of electron 560.0000049 magnetization augmentation part 35.1162881 magnetization free energy = -0.676364054905E+03 energy without entropy= -0.676364054905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2107709E-01 (-0.2324017E-01) number of electron 560.0000049 magnetization augmentation part 35.1117855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 1.0066 free energy = -0.676385131990E+03 energy without entropy= -0.676385131990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1073935E-02 (-0.4713734E-03) number of electron 560.0000049 magnetization augmentation part 35.1086169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 0.9996 2.0320 free energy = -0.676384058055E+03 energy without entropy= -0.676384058055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3128009E-04 (-0.3254434E-03) number of electron 560.0000049 magnetization augmentation part 35.1085255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 2.2452 0.9925 0.9925 free energy = -0.676384089335E+03 energy without entropy= -0.676384089335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1200529E-04 (-0.5352332E-04) number of electron 560.0000049 magnetization augmentation part 35.1091089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.3369 1.1067 1.1067 0.8403 free energy = -0.676384101341E+03 energy without entropy= -0.676384101341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2419307E-05 (-0.1241225E-04) number of electron 560.0000049 magnetization augmentation part 35.1092906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.4176 1.0799 1.0799 1.0118 1.0118 free energy = -0.676384103760E+03 energy without entropy= -0.676384103760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4803129E-05 (-0.1258837E-05) number of electron 560.0000049 magnetization augmentation part 35.1092906 magnetization free energy = -0.676384098957E+03 energy without entropy= -0.676384098957E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5586 2 -35.5586 3 -35.2023 4 -35.2023 5 -35.0353 6 -35.0353 7 -35.0353 8 -35.0353 9 -39.0516 10 -39.0139 11 -39.0133 12 -39.0133 13 -39.0836 14 -39.0836 15 -39.0836 16 -39.0836 17 -95.1600 18 -95.1600 19 -95.1600 20 -95.1600 21 -94.8254 22 -94.8254 23 -94.8254 24 -94.8254 25 -93.8314 26 -93.8314 27 -93.3994 28 -93.3994 29 -93.2166 30 -93.2165 31 -93.2166 32 -93.2165 33 -74.3606 34 -74.3606 35 -74.3606 36 -74.3606 37 -74.6487 38 -74.6487 39 -74.6487 40 -74.6487 41 -74.6531 42 -74.6531 43 -74.6531 44 -74.6531 45 -74.8332 46 -74.8332 47 -74.8332 48 -74.8332 49 -74.5832 50 -74.5832 51 -74.5832 52 -74.5832 53 -74.4756 54 -74.4756 55 -74.4756 56 -74.4756 57 -74.6965 58 -74.6965 59 -74.6965 60 -74.6965 61 -74.1291 62 -74.1291 63 -74.1291 64 -74.1291 65 -75.1246 66 -75.1246 67 -74.8236 68 -74.8236 69 -75.0401 70 -75.0401 71 -75.0401 72 -75.0401 73 -74.8786 74 -74.8786 75 -74.8786 76 -74.8786 77 -75.2088 78 -75.2088 79 -75.2088 80 -75.2088 81 -75.1097 82 -75.1097 83 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11.02293 3.83859 3.93636 -0.018794 -0.046019 0.005196 20.82159 5.03441 6.03303 -0.022488 -0.010341 -0.105565 18.16050 5.03441 3.03156 0.022488 -0.010341 0.105565 8.17649 2.90448 3.16845 0.022488 0.010341 0.105565 10.83758 2.90448 6.16992 -0.022488 0.010341 -0.105565 20.96308 6.52676 4.08499 0.019373 -0.136081 0.036905 18.01901 6.52676 4.97960 -0.019373 -0.136081 -0.036905 8.03500 1.41213 5.11649 -0.019373 0.136081 -0.036905 10.97907 1.41213 4.22188 0.019373 0.136081 0.036905 20.39104 1.43987 8.78327 0.061252 0.026072 0.084200 18.59105 1.43987 0.28132 -0.061252 0.026072 -0.084200 8.60704 6.49902 0.41821 -0.061252 -0.026072 -0.084200 10.40703 6.49902 8.92017 0.061252 -0.026072 0.084200 21.32124 2.89433 1.16378 -0.009157 0.083745 0.036540 17.66085 2.89433 7.90081 0.009157 0.083745 -0.036540 7.67684 5.04456 8.03770 0.009157 -0.083745 -0.036540 11.33723 5.04456 1.30068 -0.009157 -0.083745 0.036540 22.89665 5.29250 4.79380 -0.189254 0.023665 0.002089 16.08543 5.29250 4.27079 0.189254 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8075391630 eV energy without entropy= -688.8075391630 energy(sigma->0) = -688.80753916 d Force = 0.1012272E-01[ 0.455E-03, 0.198E-01] d Energy = 0.9554613E-02 0.568E-03 d Force =-0.3171822E+01[-0.300E+01,-0.334E+01] d Ewald =-0.3913223E+01 0.741E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3759974E-02 (-0.1362937E+01) number of electron 560.0000036 magnetization augmentation part 35.1075674 magnetization free energy = -0.676380343786E+03 energy without entropy= -0.676380343786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2791972E-01 (-0.3139642E-01) number of electron 560.0000036 magnetization augmentation part 35.1157824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0326 1.0326 free energy = -0.676408263501E+03 energy without entropy= -0.676408263501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1172640E-02 (-0.7213942E-03) number of electron 560.0000036 magnetization augmentation part 35.1213725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 1.0892 1.8742 free energy = -0.676407090861E+03 energy without entropy= -0.676407090861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1495579E-03 (-0.3931100E-03) number of electron 560.0000036 magnetization augmentation part 35.1218869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.3299 1.0606 1.0606 free energy = -0.676407240419E+03 energy without entropy= -0.676407240419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.2118529E-04 (-0.7580493E-04) number of electron 560.0000036 magnetization augmentation part 35.1206512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.4839 1.1251 1.1251 0.7853 free energy = -0.676407261604E+03 energy without entropy= -0.676407261604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.9631141E-05 (-0.1126563E-04) number of electron 560.0000036 magnetization augmentation part 35.1200818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.4865 1.4271 1.1266 1.0280 1.0280 free energy = -0.676407271235E+03 energy without entropy= -0.676407271235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.3756693E-05 (-0.2837127E-05) number of electron 560.0000036 magnetization augmentation part 35.1200818 magnetization free energy = -0.676407267478E+03 energy without entropy= -0.676407267478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5654 2 -35.5654 3 -35.1956 4 -35.1956 5 -35.0429 6 -35.0429 7 -35.0429 8 -35.0429 9 -39.0471 10 -38.9944 11 -39.0289 12 -39.0289 13 -39.0696 14 -39.0696 15 -39.0696 16 -39.0696 17 -95.1432 18 -95.1432 19 -95.1432 20 -95.1432 21 -94.8184 22 -94.8184 23 -94.8184 24 -94.8184 25 -93.8380 26 -93.8380 27 -93.3905 28 -93.3905 29 -93.2182 30 -93.2182 31 -93.2182 32 -93.2182 33 -74.3742 34 -74.3742 35 -74.3742 36 -74.3742 37 -74.6178 38 -74.6178 39 -74.6178 40 -74.6178 41 -74.6303 42 -74.6303 43 -74.6303 44 -74.6303 45 -74.8252 46 -74.8252 47 -74.8252 48 -74.8252 49 -74.5692 50 -74.5692 51 -74.5692 52 -74.5692 53 -74.4502 54 -74.4502 55 -74.4502 56 -74.4502 57 -74.7118 58 -74.7118 59 -74.7118 60 -74.7118 61 -74.1461 62 -74.1461 63 -74.1461 64 -74.1461 65 -75.0849 66 -75.0849 67 -74.8109 68 -74.8109 69 -75.0452 70 -75.0452 71 -75.0452 72 -75.0452 73 -74.8933 74 -74.8933 75 -74.8933 76 -74.8933 77 -75.1942 78 -75.1942 79 -75.1942 80 -75.1942 81 -75.1203 82 -75.1203 83 -75.1203 84 -75.1203 85 -74.8897 86 -74.8897 87 -38.6068 88 -38.6068 89 -38.9746 90 -38.9746 91 -37.9729 92 -37.9729 93 -38.8798 94 -38.8798 95 -38.2245 96 -38.2245 97 -38.2245 98 -38.2245 99 -38.4993 100 -38.4994 101 -38.4993 102 -38.4994 103 -38.3507 104 -38.3507 105 -38.3507 106 -38.3507 107 -38.4933 108 -38.4933 109 -38.4933 110 -38.4933 111 -38.9190 112 -38.9190 113 -38.9190 114 -38.9190 115 -38.5815 116 -38.5815 117 -38.5815 118 -38.5815 119 -38.5792 120 -38.5792 121 -38.5792 122 -38.5792 123 -38.5076 124 -38.5075 125 -38.5076 126 -38.5075 127 -38.3854 128 -38.3854 129 -38.5314 130 -38.5314 E-fermi : -0.2237 XC(G=0): -8.5539 alpha+bet : -7.7446 Fermi energy: -0.2236774256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2825 2.00000 2 -28.2825 2.00000 3 -27.9277 2.00000 4 -27.9277 2.00000 5 -27.7719 2.00000 6 -27.7719 2.00000 7 -27.7650 2.00000 8 -27.7649 2.00000 9 -23.5647 2.00000 10 -23.5550 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17.57611 5.21394 4.37924 0.016523 -0.086179 0.027352 7.59217 2.72243 4.51392 0.016523 0.086179 0.027352 11.42389 2.72243 4.82883 -0.016523 0.086179 -0.027352 17.11001 2.72641 9.28255 0.045197 0.009499 0.026653 21.87393 2.72641 -0.20917 -0.045197 0.009499 -0.026653 11.88999 5.20997 -0.07448 -0.045197 -0.009499 -0.026653 7.12607 5.20997 9.41724 0.045197 -0.009499 0.026653 3.94876 -0.00000 2.46106 0.043657 -0.000000 0.006362 15.06730 -0.00000 6.88170 -0.043657 -0.000000 -0.006362 2.20197 -0.00000 5.60226 -0.001370 -0.000000 0.061692 16.81410 -0.00000 3.74050 0.001370 -0.000000 -0.061692 23.54529 6.13887 0.98594 -0.012916 0.017312 0.006961 15.43865 6.13887 8.08744 0.012916 0.017312 -0.006961 5.45471 1.79751 8.22213 0.012916 -0.017312 -0.006961 13.56135 1.79751 1.12063 -0.012916 -0.017312 0.006961 20.48248 3.85862 8.54164 0.005698 -0.015339 0.006408 18.50145 3.85862 0.53174 -0.005698 -0.015339 -0.006408 8.51752 4.07776 0.66643 -0.005698 0.015339 -0.006408 10.49855 4.07776 8.67633 0.005698 0.015339 0.006408 21.01104 4.09912 3.80322 -0.033615 0.046876 -0.017350 17.97290 4.09912 5.27016 0.033615 0.046876 0.017350 7.98896 3.83725 5.40485 0.033615 -0.046876 0.017350 11.02710 3.83725 3.93791 -0.033615 -0.046876 -0.017350 20.82079 5.03017 6.03598 -0.049188 -0.007680 -0.039112 18.16315 5.03017 3.03740 0.049188 -0.007680 0.039112 8.17921 2.90620 3.17209 0.049188 0.007680 0.039112 10.83685 2.90620 6.17067 -0.049188 0.007680 -0.039112 20.96520 6.52377 4.09287 0.003244 -0.061342 -0.012653 18.01873 6.52377 4.98051 -0.003244 -0.061342 0.012653 8.03480 1.41260 5.11520 -0.003244 0.061342 0.012653 10.98127 1.41260 4.22756 0.003244 0.061342 -0.012653 20.39406 1.44430 8.78332 0.054715 -0.002090 0.050990 18.58988 1.44430 0.29006 -0.054715 -0.002090 -0.050990 8.60594 6.49207 0.42475 -0.054715 0.002090 -0.050990 10.41012 6.49207 8.91801 0.054715 0.002090 0.050990 21.32244 2.89666 1.16284 0.001740 0.091693 0.038852 17.66149 2.89666 7.91055 -0.001740 0.091693 -0.038852 7.67756 5.03971 8.04523 -0.001740 -0.091693 -0.038852 11.33851 5.03971 1.29752 0.001740 -0.091693 0.038852 22.89292 5.28832 4.80338 0.062664 0.044339 0.010546 16.09102 5.28832 4.27000 -0.062664 0.044339 -0.010546 6.10708 2.64806 4.40469 -0.062664 -0.044339 -0.010546 12.90898 2.64806 4.93807 0.062664 -0.044339 0.010546 3.37343 2.64628 0.09894 0.090132 0.006001 -0.053941 15.64264 2.64628 9.24382 -0.090132 0.006001 0.053941 25.62657 5.29010 9.10913 -0.090132 -0.006001 0.053941 13.35736 5.29010 -0.03575 0.090132 -0.006001 -0.053941 0.86914 -0.00000 1.84829 0.042814 -0.000000 0.086266 18.14692 -0.00000 7.49447 -0.042814 -0.000000 -0.086266 10.07305 -0.00000 6.60726 -0.053402 -0.000000 0.113461 8.94302 -0.00000 2.73550 0.053402 -0.000000 -0.113461 3.63681 2.66972 6.08322 0.011975 0.076650 -0.041173 15.37925 2.66972 3.25954 -0.011975 0.076650 0.041173 25.36319 5.26666 3.12485 -0.011975 -0.076650 0.041173 13.62075 5.26666 5.94853 0.011975 -0.076650 -0.041173 20.54088 5.77129 1.48167 -0.045076 0.032714 -0.096069 18.44305 5.77129 7.59172 0.045076 0.032714 0.096069 8.45912 2.16509 7.72641 0.045076 -0.032714 0.096069 10.55695 2.16509 1.61635 -0.045076 -0.032714 -0.096069 19.78103 2.09776 6.18247 0.089748 0.069778 0.025455 19.20291 2.09776 2.89092 -0.089748 0.069778 -0.025455 9.21897 5.83862 3.02560 -0.089748 -0.069778 -0.025455 9.79709 5.83862 6.31716 0.089748 -0.069778 0.025455 3.62131 2.97848 3.16967 -0.035038 -0.000754 0.014199 15.39475 2.97848 6.17309 0.035038 -0.000754 -0.014199 25.37869 4.95789 6.03840 0.035038 0.000754 -0.014199 13.60525 4.95789 3.03498 -0.035038 0.000754 0.014199 12.30654 -0.00000 8.01260 0.012704 -0.000000 0.023295 6.70952 -0.00000 1.33016 -0.012704 -0.000000 -0.023295 1.85293 -0.00000 1.90348 -0.028666 -0.000000 0.127068 17.16313 -0.00000 7.43928 0.028666 -0.000000 -0.127068 0.55303 -0.00000 2.76695 -0.046988 -0.000000 0.026230 18.46303 -0.00000 6.57581 0.046988 -0.000000 -0.026230 10.95971 -0.00000 7.06719 0.026146 -0.000000 -0.047487 8.05635 -0.00000 2.27557 -0.026146 -0.000000 0.047487 9.42651 -0.00000 7.33110 -0.017398 -0.000000 0.097646 9.58955 -0.00000 2.01166 0.017398 -0.000000 -0.097646 4.24427 2.38757 6.83268 0.013175 -0.032670 0.044618 14.77179 2.38757 2.51008 -0.013175 -0.032670 -0.044618 24.75573 5.54881 2.37539 -0.013175 0.032670 -0.044618 14.22821 5.54881 6.69799 0.013175 0.032670 0.044618 3.12048 1.86122 5.82632 -0.050817 0.018891 0.002709 15.89559 1.86122 3.51644 0.050817 0.018891 -0.002709 25.87952 6.07516 3.38175 0.050817 -0.018891 -0.002709 13.10441 6.07516 5.69163 -0.050817 -0.018891 0.002709 21.37465 5.70690 0.95863 0.007409 0.002261 0.062687 17.60929 5.70690 8.11476 -0.007409 0.002261 -0.062687 7.62535 2.22948 8.24944 -0.007409 -0.002261 -0.062687 11.39071 2.22948 1.09331 0.007409 -0.002261 0.062687 20.81787 6.19263 2.33294 -0.034275 0.031438 -0.025291 18.16606 6.19263 6.74045 0.034275 0.031438 0.025291 8.18213 1.74375 6.87514 0.034275 -0.031438 0.025291 10.83394 1.74375 2.46762 -0.034275 -0.031438 -0.025291 20.46295 1.97561 5.49331 -0.007009 -0.000418 0.059472 18.52099 1.97561 3.58007 0.007009 -0.000418 -0.059472 8.53705 5.96077 3.71476 0.007009 0.000418 -0.059472 10.47901 5.96077 5.62800 -0.007009 0.000418 0.059472 20.10953 1.64454 7.00140 0.017734 -0.003441 -0.054260 18.87440 1.64454 2.07199 -0.017734 -0.003441 0.054260 8.89047 6.29184 2.20667 -0.017734 0.003441 0.054260 10.12560 6.29184 7.13609 0.017734 0.003441 -0.054260 3.71150 1.99678 3.07239 -0.006750 0.016584 -0.014853 15.30456 1.99678 6.27037 0.006750 0.016584 0.014853 25.28850 5.93960 6.13568 0.006750 -0.016584 0.014853 13.69544 5.93960 2.93770 -0.006750 -0.016584 -0.014853 22.72670 3.18486 2.46987 0.044294 0.002674 -0.013121 16.25724 3.18486 6.60351 -0.044294 0.002674 0.013121 6.27330 4.75151 6.73820 -0.044294 -0.002674 0.013121 12.74276 4.75151 2.60456 0.044294 -0.002674 -0.013121 13.25985 -0.00000 7.72561 -0.117107 -0.000000 -0.005031 5.75622 -0.00000 1.61715 0.117107 -0.000000 0.005031 12.28497 -0.00000 8.99611 -0.017519 -0.000000 -0.122435 6.73109 -0.00000 0.34665 0.017519 -0.000000 0.122435 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8330908289 eV energy without entropy= -688.8330908289 energy(sigma->0) = -688.83309083 d Force = 0.2567557E-01[ 0.899E-02, 0.424E-01] d Energy = 0.2555167E-01 0.124E-03 d Force =-0.1612561E+02[-0.160E+02,-0.162E+02] d Ewald =-0.1347801E+02-0.265E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025552 1 .order -0.025461 -0.042330 -0.008592 (g-gl).g = 0.941E-01 g.g = 0.992E-01 gl.gl = 0.929E-01 g(Force) = 0.975E-01 g(Stress)= 0.174E-02 ortho =-0.676E-03 gamma = 1.01303 trial = 0.42960 opt step = 0.53683 (harmonic = 0.53899) maximal distance =0.03801540 next E = -688.834165 (d E = -0.02663) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.1240852E-02 (-0.8492025E-01) number of electron 560.0000032 magnetization augmentation part 35.1188454 magnetization free energy = -0.676406030383E+03 energy without entropy= -0.676406030383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1755105E-02 (-0.1973049E-02) number of electron 560.0000032 magnetization augmentation part 35.1207446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 1.0009 free energy = -0.676407785488E+03 energy without entropy= -0.676407785488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7614068E-04 (-0.4541647E-04) number of electron 560.0000032 magnetization augmentation part 35.1223870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 1.1026 1.8523 free energy = -0.676407709348E+03 energy without entropy= -0.676407709348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6310736E-05 (-0.2619660E-04) number of electron 560.0000032 magnetization augmentation part 35.1226206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 2.3399 1.0539 1.0539 free energy = -0.676407715658E+03 energy without entropy= -0.676407715658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7941926E-06 (-0.5155322E-05) number of electron 560.0000032 magnetization augmentation part 35.1226206 magnetization free energy = -0.676407716452E+03 energy without entropy= -0.676407716452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1941 4 -35.1941 5 -35.0455 6 -35.0455 7 -35.0455 8 -35.0455 9 -39.0456 10 -38.9886 11 -39.0333 12 -39.0333 13 -39.0655 14 -39.0655 15 -39.0655 16 -39.0655 17 -95.1385 18 -95.1385 19 -95.1385 20 -95.1385 21 -94.8160 22 -94.8160 23 -94.8160 24 -94.8160 25 -93.8401 26 -93.8401 27 -93.3880 28 -93.3880 29 -93.2194 30 -93.2194 31 -93.2194 32 -93.2194 33 -74.3782 34 -74.3782 35 -74.3782 36 -74.3782 37 -74.6095 38 -74.6095 39 -74.6095 40 -74.6095 41 -74.6244 42 -74.6244 43 -74.6244 44 -74.6244 45 -74.8226 46 -74.8226 47 -74.8226 48 -74.8226 49 -74.5644 50 -74.5644 51 -74.5644 52 -74.5644 53 -74.4422 54 -74.4422 55 -74.4422 56 -74.4422 57 -74.7162 58 -74.7162 59 -74.7162 60 -74.7162 61 -74.1508 62 -74.1508 63 -74.1508 64 -74.1508 65 -75.0733 66 -75.0733 67 -74.8075 68 -74.8075 69 -75.0469 70 -75.0469 71 -75.0469 72 -75.0469 73 -74.8973 74 -74.8973 75 -74.8973 76 -74.8973 77 -75.1890 78 -75.1890 79 -75.1890 80 -75.1890 81 -75.1234 82 -75.1234 83 -75.1234 84 -75.1234 85 -74.8934 86 -74.8934 87 -38.5825 88 -38.5825 89 -38.9653 90 -38.9653 91 -37.9639 92 -37.9639 93 -38.8630 94 -38.8630 95 -38.2281 96 -38.2281 97 -38.2281 98 -38.2281 99 -38.5014 100 -38.5015 101 -38.5014 102 -38.5015 103 -38.3481 104 -38.3481 105 -38.3481 106 -38.3481 107 -38.4900 108 -38.4900 109 -38.4900 110 -38.4900 111 -38.9122 112 -38.9122 113 -38.9122 114 -38.9122 115 -38.5683 116 -38.5683 117 -38.5683 118 -38.5683 119 -38.5892 120 -38.5892 121 -38.5892 122 -38.5892 123 -38.5096 124 -38.5094 125 -38.5096 126 -38.5094 127 -38.3895 128 -38.3895 129 -38.5334 130 -38.5334 E-fermi : -0.2259 XC(G=0): -8.5541 alpha+bet : -7.7452 Fermi energy: -0.2258536922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2848 2.00000 2 -28.2847 2.00000 3 -27.9264 2.00000 4 -27.9263 2.00000 5 -27.7746 2.00000 6 -27.7745 2.00000 7 -27.7676 2.00000 8 -27.7675 2.00000 9 -23.5691 2.00000 10 -23.5594 2.00000 11 -23.5104 2.00000 12 -23.5067 2.00000 13 -23.2283 2.00000 14 -23.2217 2.00000 15 -23.1603 2.00000 16 -23.1553 2.00000 17 -19.9711 2.00000 18 -19.9434 2.00000 19 -19.8938 2.00000 20 -19.8926 2.00000 21 -19.8923 2.00000 22 -19.8571 2.00000 23 -19.8278 2.00000 24 -19.8181 2.00000 25 -19.7954 2.00000 26 -19.7881 2.00000 27 -19.7336 2.00000 28 -19.7128 2.00000 29 -19.7037 2.00000 30 -19.6857 2.00000 31 -19.6730 2.00000 32 -19.6651 2.00000 33 -19.6402 2.00000 34 -19.6334 2.00000 35 -19.6218 2.00000 36 -19.6194 2.00000 37 -19.4078 2.00000 38 -19.3825 2.00000 39 -19.3406 2.00000 40 -19.3320 2.00000 41 -19.3263 2.00000 42 -19.3000 2.00000 43 -19.2991 2.00000 44 -19.2974 2.00000 45 -19.2829 2.00000 46 -19.2774 2.00000 47 -19.2315 2.00000 48 -19.2130 2.00000 49 -19.2127 2.00000 50 -19.1728 2.00000 51 -19.0546 2.00000 52 -19.0527 2.00000 53 -19.0516 2.00000 54 -19.0216 2.00000 55 -18.9879 2.00000 56 -18.9852 2.00000 57 -18.9685 2.00000 58 -18.9587 2.00000 59 -18.9439 2.00000 60 -18.9171 2.00000 61 -18.8804 2.00000 62 -18.8462 2.00000 63 -13.5036 2.00000 64 -13.5019 2.00000 65 -13.0011 2.00000 66 -12.9952 2.00000 67 -12.9494 2.00000 68 -12.9476 2.00000 69 -12.8420 2.00000 70 -12.8374 2.00000 71 -11.7880 2.00000 72 -11.7880 2.00000 73 -11.7831 2.00000 74 -11.7815 2.00000 75 -11.7546 2.00000 76 -11.7544 2.00000 77 -11.4562 2.00000 78 -11.4550 2.00000 79 -11.4270 2.00000 80 -11.4241 2.00000 81 -11.4123 2.00000 82 -11.4111 2.00000 83 -11.3539 2.00000 84 -11.3459 2.00000 85 -11.3176 2.00000 86 -11.3110 2.00000 87 -11.2891 2.00000 88 -11.2851 2.00000 89 -11.2608 2.00000 90 -11.2574 2.00000 91 -11.2563 2.00000 92 -11.2544 2.00000 93 -11.2441 2.00000 94 -11.2436 2.00000 95 -9.5925 2.00000 96 -9.4128 2.00000 97 -9.4037 2.00000 98 -9.2288 2.00000 99 -9.2257 2.00000 100 -8.9937 2.00000 101 -8.9692 2.00000 102 -8.8072 2.00000 103 -8.0398 2.00000 104 -7.8959 2.00000 105 -7.8222 2.00000 106 -7.8158 2.00000 107 -7.7798 2.00000 108 -7.7728 2.00000 109 -7.7434 2.00000 110 -7.6990 2.00000 111 -7.6502 2.00000 112 -7.6249 2.00000 113 -7.5947 2.00000 114 -7.5551 2.00000 115 -7.5387 2.00000 116 -7.5049 2.00000 117 -7.5011 2.00000 118 -7.4991 2.00000 119 -7.4678 2.00000 120 -7.4227 2.00000 121 -7.4220 2.00000 122 -7.3910 2.00000 123 -7.3246 2.00000 124 -7.2446 2.00000 125 -7.1428 2.00000 126 -7.0990 2.00000 127 -7.0640 2.00000 128 -7.0031 2.00000 129 -6.8997 2.00000 130 -6.8935 2.00000 131 -6.7837 2.00000 132 -6.7644 2.00000 133 -6.7261 2.00000 134 -6.6998 2.00000 135 -6.6724 2.00000 136 -6.6295 2.00000 137 -6.5202 2.00000 138 -6.5088 2.00000 139 -6.5014 2.00000 140 -6.3608 2.00000 141 -6.3448 2.00000 142 -6.3298 2.00000 143 -6.2035 2.00000 144 -6.1954 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8.18137 1.74335 6.87711 0.047634 -0.019512 0.042782 10.83519 1.74335 2.46675 -0.047634 -0.019512 -0.042782 20.46147 1.97796 5.49221 -0.017593 0.003971 0.071507 18.52293 1.97796 3.58336 0.017593 0.003971 -0.071507 8.53901 5.95779 3.71750 0.017593 -0.003971 -0.071507 10.47755 5.95779 5.62635 -0.017593 -0.003971 0.071507 20.11749 1.64877 7.00357 0.003240 -0.003237 -0.068369 18.86691 1.64877 2.07201 -0.003240 -0.003237 0.068369 8.88299 6.28698 2.20614 -0.003240 0.003237 0.068369 10.13357 6.28698 7.13771 0.003240 0.003237 -0.068369 3.71098 1.99762 3.07092 -0.001759 -0.007712 -0.013255 15.30558 1.99762 6.27293 0.001759 -0.007712 0.013255 25.28950 5.93813 6.13879 0.001759 0.007712 0.013255 13.69490 5.93813 2.93678 -0.001759 0.007712 -0.013255 22.72668 3.18506 2.47061 0.038396 0.008176 -0.014847 16.25772 3.18506 6.60496 -0.038396 0.008176 0.014847 6.27380 4.75069 6.73910 -0.038396 -0.008176 0.014847 12.74276 4.75069 2.60475 0.038396 -0.008176 -0.014847 13.25921 -0.00000 7.72670 -0.116626 0.000000 -0.010005 5.75735 -0.00000 1.61715 0.116626 0.000000 0.010005 12.28672 -0.00000 8.99758 -0.026171 0.000000 -0.120105 6.72984 -0.00000 0.34627 0.026171 0.000000 0.120105 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8340863693 eV energy without entropy= -688.8340863693 energy(sigma->0) = -688.83408637 d Force = 0.1141130E-02[ 0.390E-04, 0.224E-02] d Energy = 0.9955405E-03 0.146E-03 d Force =-0.3991698E+01[-0.399E+01,-0.400E+01] d Ewald =-0.3329278E+01-0.662E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5419610E-02 (-0.4258688E+00) number of electron 560.0000021 magnetization augmentation part 35.1246471 magnetization free energy = -0.676413135268E+03 energy without entropy= -0.676413135268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8453113E-02 (-0.9747625E-02) number of electron 560.0000021 magnetization augmentation part 35.1268906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 1.0788 free energy = -0.676421588382E+03 energy without entropy= -0.676421588382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6252234E-03 (-0.2170754E-03) number of electron 560.0000021 magnetization augmentation part 35.1261029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 1.0554 1.7481 free energy = -0.676420963158E+03 energy without entropy= -0.676420963158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8288801E-04 (-0.1151409E-03) number of electron 560.0000021 magnetization augmentation part 35.1259853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 2.1678 1.0430 1.0430 free energy = -0.676420880270E+03 energy without entropy= -0.676420880270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.5540103E-05 (-0.2053357E-04) number of electron 560.0000021 magnetization augmentation part 35.1260828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.3932 1.1154 1.1154 0.8591 free energy = -0.676420885810E+03 energy without entropy= -0.676420885810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1492954E-05 (-0.3554636E-05) number of electron 560.0000021 magnetization augmentation part 35.1260828 magnetization free energy = -0.676420884317E+03 energy without entropy= -0.676420884317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5587 2 -35.5587 3 -35.1871 4 -35.1871 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.0476 10 -39.0132 11 -39.0174 12 -39.0174 13 -39.0713 14 -39.0713 15 -39.0713 16 -39.0713 17 -95.1330 18 -95.1330 19 -95.1330 20 -95.1330 21 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15.30806 1.99940 6.27638 -0.004402 -0.011633 0.006786 25.29236 5.93731 6.14332 -0.004402 0.011633 0.006786 13.69452 5.93731 2.93441 0.004402 0.011633 -0.006786 22.72842 3.18639 2.47125 -0.004519 0.027104 -0.036207 16.25846 3.18639 6.60648 0.004519 0.027104 0.036207 6.27416 4.75032 6.73954 0.004519 -0.027104 0.036207 12.74412 4.75032 2.60431 -0.004519 -0.027104 -0.036207 13.25621 -0.00000 7.72677 -0.021435 -0.000000 -0.040076 5.76208 -0.00000 1.61708 0.021435 -0.000000 0.040076 12.28974 -0.00000 8.99562 -0.039916 -0.000000 0.025338 6.72854 -0.00000 0.34823 0.039916 -0.000000 -0.025338 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8476020320 eV energy without entropy= -688.8476020320 energy(sigma->0) = -688.84760203 d Force = 0.1318912E-01[ 0.657E-02, 0.198E-01] d Energy = 0.1351566E-01-0.327E-03 d Force =-0.1287847E+01[-0.130E+01,-0.128E+01] d Ewald =-0.8915877E+00-0.396E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013516 1 .order -0.013523 -0.020307 -0.006738 (g-gl).g = 0.404E-01 g.g = 0.453E-01 gl.gl = 0.992E-01 g(Force) = 0.438E-01 g(Stress)= 0.156E-02 ortho =-0.764E-03 gamma = 0.40694 trial = 0.45104 opt step = 0.67504 (harmonic = 0.67504) maximal distance =0.01955812 next E = -688.849282 (d E = -0.01520) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3496684E-03 (-0.1051740E+00) number of electron 560.0000014 magnetization augmentation part 35.1270145 magnetization free energy = -0.676420536142E+03 energy without entropy= -0.676420536142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2086844E-02 (-0.2413861E-02) number of electron 560.0000014 magnetization augmentation part 35.1281703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 1.0822 free energy = -0.676422622986E+03 energy without entropy= -0.676422622986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1595333E-03 (-0.5368095E-04) number of electron 560.0000014 magnetization augmentation part 35.1279347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 1.0531 1.7542 free energy = -0.676422463453E+03 energy without entropy= -0.676422463453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2664217E-04 (-0.2890037E-04) number of electron 560.0000014 magnetization augmentation part 35.1279172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.1695 1.0430 1.0430 free energy = -0.676422436811E+03 energy without entropy= -0.676422436811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1054723E-06 (-0.5475576E-05) number of electron 560.0000014 magnetization augmentation part 35.1279172 magnetization free energy = -0.676422436916E+03 energy without entropy= -0.676422436916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 2930377 Edisp (eV): -12.42686 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.27095 1135.27095 1135.27095 Ewald -5307.37554 -8234.61837 -7086.76235 0.00000 -0.00000 373.89367 Hartree 5943.28560 4008.52360 4405.47588 0.00001 0.00002 262.58791 E(xc) -2508.97885 -2513.64726 -2509.32793 0.00015 0.00002 1.15643 Local -8900.35514 -4261.44572 -5561.72460 0.00108 -0.00006 -618.27466 n-local -686.39479 -695.27776 -683.83441 0.00231 -0.00008 -2.05853 augment 157.67729 171.75467 155.17562 -0.00008 -0.00024 -0.32919 Kinetic 10180.36713 10406.72132 10160.13971 0.06692 0.00068 -17.84827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.06407 -15.16945 -13.89829 -0.00000 0.00000 0.38650 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8492975081 eV energy without entropy= -688.8492975081 energy(sigma->0) = -688.84929751 d Force = 0.1667668E-02[ 0.739E-04, 0.326E-02] d Energy = 0.1695476E-02-0.278E-04 d Force =-0.6452559E+00[-0.647E+00,-0.643E+00] d Ewald =-0.4495612E+00-0.196E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1069751E-01 (-0.3450977E+00) number of electron 560.0000005 magnetization augmentation part 35.1306882 magnetization free energy = -0.676433134323E+03 energy without entropy= -0.676433134323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6505450E-02 (-0.7587131E-02) number of electron 560.0000005 magnetization augmentation part 35.1278633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.0293 free energy = -0.676439639774E+03 energy without entropy= -0.676439639774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4764228E-03 (-0.1484695E-03) number of electron 560.0000005 magnetization augmentation part 35.1237151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 1.0525 1.9014 free energy = -0.676439163351E+03 energy without entropy= -0.676439163351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.6248679E-04 (-0.1025875E-03) number of electron 560.0000005 magnetization augmentation part 35.1231456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 2.2650 1.0297 1.0297 free energy = -0.676439100864E+03 energy without entropy= -0.676439100864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.9433716E-06 (-0.1618499E-04) number of electron 560.0000005 magnetization augmentation part 35.1239121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 2.4531 0.8704 1.1206 1.1206 free energy = -0.676439101807E+03 energy without entropy= -0.676439101807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) 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-------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012788 1 .order -0.012782 -0.016744 -0.008819 (g-gl).g = 0.542E-01 g.g = 0.551E-01 gl.gl = 0.453E-01 g(Force) = 0.531E-01 g(Stress)= 0.205E-02 ortho = 0.378E-03 gamma = 1.19644 trial = 0.30138 opt step = 0.63675 (harmonic = 0.63675) maximal distance =0.02216241 next E = -688.866986 (d E = -0.01769) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1951339E-02 (-0.4275419E+00) number of electron 559.9999994 magnetization augmentation part 35.1267771 magnetization free energy = -0.676441053146E+03 energy without entropy= -0.676441053146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8070154E-02 (-0.9418468E-02) number of electron 559.9999994 magnetization augmentation part 35.1236965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 1.0343 free energy = -0.676449123300E+03 energy without entropy= -0.676449123300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6023476E-03 (-0.1858967E-03) number of electron 559.9999994 magnetization augmentation part 35.1189894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 1.0528 1.8869 free energy = -0.676448520952E+03 energy without entropy= -0.676448520952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8543729E-04 (-0.1255044E-03) number of electron 559.9999994 magnetization augmentation part 35.1183613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 2.2720 1.0250 1.0250 free energy = -0.676448435515E+03 energy without entropy= -0.676448435515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.8369898E-06 (-0.1974164E-04) number of electron 559.9999994 magnetization augmentation part 35.1191472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.4505 1.1173 1.1173 0.8660 free energy = -0.676448436352E+03 energy without entropy= -0.676448436352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1682420E-06 (-0.4322904E-05) number of electron 559.9999994 magnetization augmentation part 35.1191472 magnetization free energy = -0.676448436520E+03 energy without entropy= -0.676448436520E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.51105 -0.00000 3.88212 -0.042780 -0.000000 0.023213 5.50738 -0.00000 5.46068 0.042780 -0.000000 -0.023213 2.86248 -0.00000 8.75759 0.043950 -0.000000 0.039322 16.15595 -0.00000 0.58521 -0.043950 -0.000000 -0.039322 23.09099 4.87175 7.77736 -0.004842 0.010788 -0.014054 15.89503 4.87175 1.30170 0.004842 0.010788 0.014054 5.91124 3.07102 1.43357 0.004842 -0.010788 0.014054 13.10719 3.07102 7.90923 -0.004842 -0.010788 -0.014054 9.50922 -0.00000 4.67140 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51732 3.97139 4.73733 0.000000 -0.000000 0.000000 14.50111 3.97139 4.60547 0.000000 -0.000000 0.000000 19.77277 3.97149 2.13479 -0.002720 0.027661 -0.011176 19.21326 3.97149 6.94428 0.002720 0.027661 0.011176 9.22946 3.97128 7.07614 0.002720 -0.027661 0.011176 9.78897 3.97128 2.26666 -0.002720 -0.027661 -0.011176 21.40946 5.21355 4.69764 -0.090918 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-0.072184 -0.000000 -0.005891 6.72620 -0.00000 0.34875 0.072184 -0.000000 0.005891 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8670733361 eV energy without entropy= -688.8670733361 energy(sigma->0) = -688.86707334 d Force = 0.4648093E-02[-0.744E-04, 0.937E-02] d Energy = 0.4988259E-02-0.340E-03 d Force = 0.4925366E+01[ 0.492E+01, 0.493E+01] d Ewald = 0.2977814E+01 0.195E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8004379E-02 (-0.4017709E+00) number of electron 559.9999988 magnetization augmentation part 35.1220684 magnetization free energy = -0.676456440731E+03 energy without entropy= -0.676456440731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7910179E-02 (-0.8918384E-02) number of electron 559.9999988 magnetization augmentation part 35.1179719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 1.0610 free energy = -0.676464350910E+03 energy without entropy= -0.676464350910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5132024E-03 (-0.1622018E-03) number of electron 559.9999988 magnetization augmentation part 35.1163211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 1.0617 1.7969 free energy = -0.676463837708E+03 energy without entropy= -0.676463837708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7150204E-04 (-0.9327847E-04) number of electron 559.9999988 magnetization augmentation part 35.1170948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.1820 1.0608 1.0608 free energy = -0.676463766206E+03 energy without entropy= -0.676463766206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6446287E-05 (-0.1480268E-04) number of electron 559.9999988 magnetization augmentation part 35.1172482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.4101 1.1390 1.1390 0.8514 free energy = -0.676463772652E+03 energy without entropy= -0.676463772652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.3079767E-06 (-0.2341596E-05) number of electron 559.9999988 magnetization augmentation part 35.1172482 magnetization free energy = -0.676463772960E+03 energy without entropy= -0.676463772960E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1804 4 -35.1804 5 -35.0486 6 -35.0486 7 -35.0486 8 -35.0486 9 -39.0727 10 -39.0492 11 -39.0168 12 -39.0168 13 -39.0529 14 -39.0529 15 -39.0529 16 -39.0529 17 -95.1229 18 -95.1229 19 -95.1229 20 -95.1229 21 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-.238E+01 -.964E-03 -.113E-07 0.484E-03 0.129E+02 0.125E-05 -.789E+02 -.132E+02 0.578E-13 0.870E+02 0.247E+00 0.000E+00 -.810E+01 -.217E-03 0.146E-08 0.619E-04 -.129E+02 -.125E-05 0.789E+02 0.132E+02 -.841E-13 -.870E+02 -.247E+00 0.000E+00 0.810E+01 0.217E-03 -.146E-08 -.619E-04 ----------------------------------------------------------------------------------------------- 0.113E-10 -.781E-10 -.429E-10 -.705E-12 -.170E-12 -.284E-13 0.195E-13 0.160E-13 0.000E+00 0.635E-11 0.116E-10 -.211E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.50965 -0.00000 3.88542 -0.041775 0.000000 0.016437 5.50823 -0.00000 5.45615 0.041775 0.000000 -0.016437 2.86266 -0.00000 8.75887 0.047192 0.000000 0.038500 16.15523 -0.00000 0.58270 -0.047192 0.000000 -0.038500 23.09260 4.87350 7.77486 -0.007813 0.011044 -0.008024 15.89215 4.87350 1.30334 0.007813 0.011044 0.008024 5.90872 3.07212 1.43503 0.007813 -0.011044 0.008024 13.10917 3.07212 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0.016620 -0.024960 18.01760 6.52468 4.98072 0.006433 0.016620 0.024960 8.03417 1.42094 5.11240 0.006433 -0.016620 0.024960 10.98372 1.42094 4.22917 -0.006433 -0.016620 -0.024960 20.40265 1.45224 8.77996 0.010390 0.028380 0.072200 18.58210 1.45224 0.29824 -0.010390 0.028380 -0.072200 8.59867 6.49338 0.42993 -0.010390 -0.028380 -0.072200 10.41922 6.49338 8.91165 0.010390 -0.028380 0.072200 21.32575 2.91764 1.16153 0.071690 0.011617 0.007329 17.65899 2.91764 7.91668 -0.071690 0.011617 -0.007329 7.67556 5.02798 8.04836 -0.071690 -0.011617 -0.007329 11.34232 5.02798 1.29321 0.071690 -0.011617 0.007329 22.89516 5.29449 4.81600 -0.063417 -0.027409 -0.007048 16.08959 5.29449 4.26220 0.063417 -0.027409 0.007048 6.10616 2.65113 4.39388 0.063417 0.027409 0.007048 12.91173 2.65113 4.94769 -0.063417 0.027409 -0.007048 3.38143 2.65266 0.08613 -0.012516 0.036339 0.010540 15.63646 2.65266 9.25545 0.012516 0.036339 -0.010540 25.61989 5.29296 9.12376 0.012516 -0.036339 -0.010540 13.36486 5.29296 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6.28441 -0.012959 -0.011927 -0.016598 25.29405 5.93984 6.15273 -0.012959 0.011927 -0.016598 13.69070 5.93984 2.92548 0.012959 0.011927 0.016598 22.72704 3.19518 2.46677 0.023697 0.029985 -0.005853 16.25771 3.19518 6.61143 -0.023697 0.029985 0.005853 6.27428 4.75044 6.74311 -0.023697 -0.029985 0.005853 12.74361 4.75044 2.59846 0.023697 -0.029985 -0.005853 13.24608 -0.00000 7.72151 -0.024242 0.000000 -0.061240 5.77181 -0.00000 1.62006 0.024242 0.000000 0.061240 12.29121 -0.00000 8.99302 -0.082787 0.000000 -0.049931 6.72668 -0.00000 0.34855 0.082787 0.000000 0.049931 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8779115688 eV energy without entropy= -688.8779115688 energy(sigma->0) = -688.87791157 d Force = 0.1053122E-01[ 0.598E-02, 0.151E-01] d Energy = 0.1083823E-01-0.307E-03 d Force = 0.1305400E+01[ 0.129E+01, 0.132E+01] d Ewald =-0.2974651E+00 0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010838 1 .order -0.010762 -0.015264 -0.006260 (g-gl).g = 0.427E-01 g.g = 0.412E-01 gl.gl = 0.551E-01 g(Force) = 0.411E-01 g(Stress)= 0.105E-03 ortho = 0.268E-03 gamma = 0.77520 trial = 0.36845 opt step = 0.60485 (harmonic = 0.62457) maximal distance =0.01678541 next E = -688.879940 (d E = -0.01287) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2088326E-02 (-0.1654107E+00) number of electron 559.9999986 magnetization augmentation part 35.1188915 magnetization free energy = -0.676465860978E+03 energy without entropy= -0.676465860978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3261063E-02 (-0.3676567E-02) number of electron 559.9999986 magnetization augmentation part 35.1163004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 1.0610 free energy = -0.676469122040E+03 energy without entropy= -0.676469122040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2128083E-03 (-0.6649757E-04) number of electron 559.9999986 magnetization augmentation part 35.1153996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.0613 1.8069 free energy = -0.676468909232E+03 energy without entropy= -0.676468909232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.3147974E-04 (-0.3889475E-04) number of electron 559.9999986 magnetization augmentation part 35.1159397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 2.1806 1.0677 1.0677 free energy = -0.676468877752E+03 energy without entropy= -0.676468877752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1533292E-05 (-0.6318402E-05) number of electron 559.9999986 magnetization augmentation part 35.1159397 magnetization free energy = -0.676468879286E+03 energy without entropy= -0.676468879286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5459 2 -35.5459 3 -35.1752 4 -35.1752 5 -35.0478 6 -35.0478 7 -35.0478 8 -35.0478 9 -39.0741 10 -39.0584 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-0.052299 0.037814 -0.038739 3.70682 2.00701 3.05548 0.013517 -0.027332 0.016940 15.31072 2.00701 6.28531 -0.013517 -0.027332 -0.016940 25.29391 5.94044 6.15374 -0.013517 0.027332 -0.016940 13.69002 5.94044 2.92391 0.013517 0.027332 0.016940 22.72635 3.19721 2.46541 0.053169 0.020339 0.009337 16.25758 3.19721 6.61224 -0.053169 0.020339 -0.009337 6.27438 4.75024 6.74381 -0.053169 -0.020339 -0.009337 12.74316 4.75024 2.59698 0.053169 -0.020339 0.009337 13.24498 -0.00000 7.71950 -0.094679 -0.000000 -0.044106 5.77256 -0.00000 1.62129 0.094679 -0.000000 0.044106 12.29056 -0.00000 8.99236 -0.089640 -0.000000 -0.077837 6.72699 -0.00000 0.34842 0.089640 -0.000000 0.077837 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8801124831 eV energy without entropy= -688.8801124831 energy(sigma->0) = -688.88011248 d Force = 0.1985293E-02[ 0.136E-03, 0.383E-02] d Energy = 0.2200914E-02-0.216E-03 d Force = 0.8186636E+00[ 0.811E+00, 0.826E+00] d Ewald =-0.2112401E+00 0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7094044E-02 (-0.5166171E+00) number of electron 559.9999984 magnetization augmentation part 35.1252295 magnetization free energy = -0.676475971796E+03 energy without entropy= -0.676475971796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9398472E-02 (-0.1119643E-01) number of electron 559.9999985 magnetization augmentation part 35.1232761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 0.9724 free energy = -0.676485370268E+03 energy without entropy= -0.676485370268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7455737E-03 (-0.2184382E-03) number of electron 559.9999985 magnetization augmentation part 35.1240685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 1.0764 1.8257 free energy = -0.676484624694E+03 energy without entropy= -0.676484624694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1721398E-03 (-0.1502250E-03) number of electron 559.9999985 magnetization augmentation part 35.1259133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.1927 1.0199 1.0199 free energy = -0.676484452554E+03 energy without entropy= -0.676484452554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1001092E-04 (-0.2641353E-04) number of electron 559.9999985 magnetization augmentation part 35.1250101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.4122 0.8464 1.1336 1.1336 free energy = -0.676484462565E+03 energy without entropy= -0.676484462565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1333392E-06 (-0.4703846E-05) number of electron 559.9999985 magnetization augmentation part 35.1250101 magnetization free energy = -0.676484462698E+03 energy without entropy= -0.676484462698E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5425 2 -35.5425 3 -35.1765 4 -35.1765 5 -35.0480 6 -35.0480 7 -35.0480 8 -35.0480 9 -39.0802 10 -39.0832 11 -39.0205 12 -39.0205 13 -39.0511 14 -39.0511 15 -39.0511 16 -39.0511 17 -95.1188 18 -95.1188 19 -95.1188 20 -95.1188 21 -94.8570 22 -94.8570 23 -94.8570 24 -94.8570 25 -93.8711 26 -93.8711 27 -93.3892 28 -93.3892 29 -93.1985 30 -93.1985 31 -93.1985 32 -93.1985 33 -74.4148 34 -74.4148 35 -74.4148 36 -74.4148 37 -74.6157 38 -74.6157 39 -74.6157 40 -74.6157 41 -74.6003 42 -74.6003 43 -74.6003 44 -74.6003 45 -74.7761 46 -74.7761 47 -74.7761 48 -74.7761 49 -74.6116 50 -74.6116 51 -74.6116 52 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-.151E-09 -.468E-10 0.123E-09 0.338E-12 0.431E-12 -.853E-13 0.142E-13 0.444E-15 0.178E-14 -.800E-11 0.210E-11 0.141E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.50234 -0.00000 3.89172 -0.037655 0.000000 0.005246 5.50890 -0.00000 5.44880 0.037655 0.000000 -0.005246 2.86335 -0.00000 8.76207 0.053400 0.000000 0.036062 16.14789 -0.00000 0.57846 -0.053400 0.000000 -0.036062 23.08792 4.87725 7.77174 -0.017913 0.011751 -0.001513 15.88254 4.87725 1.30677 0.017913 0.011751 0.001513 5.90293 3.07410 1.43778 0.017913 -0.011751 0.001513 13.10831 3.07410 7.90274 -0.017913 -0.011751 -0.001513 9.50562 -0.00000 4.67026 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51581 3.97568 4.73576 0.000000 0.000000 -0.000000 14.49542 3.97568 4.60476 0.000000 0.000000 -0.000000 19.76631 3.97750 2.12790 0.003552 0.058721 0.013788 19.20415 3.97750 6.95062 -0.003552 0.058721 -0.013788 9.22454 3.97385 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0.017093 8.18618 1.74042 6.89439 0.088994 -0.016441 0.017093 10.82506 1.74042 2.44613 -0.088994 -0.016441 -0.017093 20.44490 2.00587 5.47949 0.051380 0.032484 -0.007505 18.52556 2.00587 3.59903 -0.051380 0.032484 0.007505 8.54595 5.94548 3.73003 -0.051380 -0.032484 0.007505 10.46529 5.94548 5.61049 0.051380 -0.032484 -0.007505 20.17819 1.68283 7.00332 -0.053700 -0.034540 -0.040942 18.79227 1.68283 2.07520 0.053700 -0.034540 0.040942 8.81266 6.26852 2.20620 0.053700 0.034540 0.040942 10.19858 6.26852 7.13432 -0.053700 0.034540 -0.040942 3.70533 2.00864 3.05341 0.001106 -0.005038 0.017958 15.30591 2.00864 6.28711 -0.001106 -0.005038 -0.017958 25.28552 5.94271 6.15611 -0.001106 0.005038 -0.017958 13.68494 5.94271 2.92241 0.001106 0.005038 0.017958 22.71912 3.20122 2.46440 -0.005851 0.022567 -0.021458 16.25134 3.20122 6.61412 0.005851 0.022567 0.021458 6.27173 4.75013 6.74512 0.005851 -0.022567 0.021458 12.73951 4.75013 2.59540 -0.005851 -0.022567 -0.021458 13.23741 -0.00000 7.71616 -0.069963 0.000000 -0.038933 5.77383 -0.00000 1.62436 0.069963 0.000000 0.038933 12.28413 -0.00000 8.99047 -0.081277 0.000000 -0.047820 6.72711 -0.00000 0.35005 0.081277 0.000000 0.047820 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8925837092 eV energy without entropy= -688.8925837092 energy(sigma->0) = -688.89258371 d Force = 0.1160367E-01[ 0.799E-02, 0.152E-01] d Energy = 0.1247123E-01-0.868E-03 d Force =-0.3673815E+01[-0.368E+01,-0.366E+01] d Ewald =-0.4818456E+01 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012471 1 .order -0.012463 -0.016388 -0.008538 (g-gl).g = 0.367E-01 g.g = 0.380E-01 gl.gl = 0.412E-01 g(Force) = 0.361E-01 g(Stress)= 0.194E-02 ortho = 0.156E-02 gamma = 0.88993 trial = 0.41573 opt step = 0.86786 (harmonic = 0.86786) maximal distance =0.02453050 next E = -688.897218 (d E = -0.01711) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1789774E-02 (-0.6116037E+00) number of electron 559.9999984 magnetization augmentation part 35.1342834 magnetization free energy = -0.676482672791E+03 energy without entropy= -0.676482672791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1113299E-01 (-0.1325626E-01) number of electron 559.9999984 magnetization augmentation part 35.1322501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.676493805781E+03 energy without entropy= -0.676493805781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8891818E-03 (-0.2600095E-03) number of electron 559.9999984 magnetization augmentation part 35.1330008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 1.0757 1.8305 free energy = -0.676492916599E+03 energy without entropy= -0.676492916599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2076368E-03 (-0.1795546E-03) number of electron 559.9999984 magnetization augmentation part 35.1349251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.1892 1.0198 1.0198 free energy = -0.676492708962E+03 energy without entropy= -0.676492708962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1114373E-04 (-0.3185196E-04) number of electron 559.9999984 magnetization augmentation part 35.1339234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.4096 0.8448 1.1312 1.1312 free energy = -0.676492720106E+03 energy without entropy= -0.676492720106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1778972E-06 (-0.5659507E-05) number of electron 559.9999984 magnetization augmentation part 35.1339234 magnetization free energy = -0.676492720284E+03 energy without entropy= -0.676492720284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5393 2 -35.5393 3 -35.1788 4 -35.1788 5 -35.0484 6 -35.0483 7 -35.0484 8 -35.0483 9 -39.0869 10 -39.1099 11 -39.0232 12 -39.0232 13 -39.0438 14 -39.0438 15 -39.0438 16 -39.0438 17 -95.1145 18 -95.1145 19 -95.1145 20 -95.1145 21 -94.8553 22 -94.8553 23 -94.8553 24 -94.8553 25 -93.8799 26 -93.8799 27 -93.3908 28 -93.3908 29 -93.1937 30 -93.1937 31 -93.1937 32 -93.1937 33 -74.3999 34 -74.3999 35 -74.3999 36 -74.3999 37 -74.6221 38 -74.6221 39 -74.6221 40 -74.6221 41 -74.5921 42 -74.5921 43 -74.5921 44 -74.5921 45 -74.7749 46 -74.7749 47 -74.7749 48 -74.7749 49 -74.6226 50 -74.6226 51 -74.6226 52 -74.6226 53 -74.4847 54 -74.4847 55 -74.4847 56 -74.4847 57 -74.6817 58 -74.6817 59 -74.6817 60 -74.6817 61 -74.1887 62 -74.1887 63 -74.1887 64 -74.1887 65 -75.1048 66 -75.1048 67 -74.7735 68 -74.7735 69 -75.0376 70 -75.0376 71 -75.0376 72 -75.0376 73 -74.8819 74 -74.8819 75 -74.8819 76 -74.8819 77 -75.2376 78 -75.2376 79 -75.2376 80 -75.2376 81 -75.1412 82 -75.1412 83 -75.1412 84 -75.1412 85 -74.9050 86 -74.9050 87 -38.6125 88 -38.6125 89 -38.9845 90 -38.9845 91 -37.9199 92 -37.9199 93 -38.8341 94 -38.8341 95 -38.2195 96 -38.2195 97 -38.2195 98 -38.2195 99 -38.4960 100 -38.4961 101 -38.4960 102 -38.4961 103 -38.3482 104 -38.3482 105 -38.3482 106 -38.3482 107 -38.4460 108 -38.4460 109 -38.4460 110 -38.4460 111 -39.0051 112 -39.0052 113 -39.0051 114 -39.0052 115 -38.6217 116 -38.6217 117 -38.6217 118 -38.6217 119 -38.6220 120 -38.6220 121 -38.6220 122 -38.6220 123 -38.5487 124 -38.5486 125 -38.5487 126 -38.5486 127 -38.4400 128 -38.4400 129 -38.5635 130 -38.5635 E-fermi : -0.2104 XC(G=0): -8.5512 alpha+bet : -7.7409 Fermi energy: -0.2103686867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2561 2.00000 2 -28.2561 2.00000 3 -27.9126 2.00000 4 -27.9125 2.00000 5 -27.7779 2.00000 6 -27.7778 2.00000 7 -27.7708 2.00000 8 -27.7708 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0.000 0.001 0.002 -0.000 0.000 0.000 0.000 -0.003 -0.008 0.000 0.003 0.010 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2927903 Edisp (eV): -12.40471 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.54503 1134.54503 1134.54503 Ewald -5263.16928 -8301.13479 -7059.52533 -0.00000 -0.00000 382.57973 Hartree 5972.00718 3952.58505 4434.61727 -0.00003 0.00000 260.93916 E(xc) -2508.96345 -2513.68159 -2509.35702 0.00015 0.00001 1.20592 Local -8971.56011 -4139.24033 -5617.22582 0.00127 -0.00001 -621.60243 n-local -686.03376 -695.67369 -684.51911 0.00246 -0.00014 -2.26051 augment 157.80099 171.80660 155.15588 -0.00132 -0.00005 -0.56257 Kinetic 10180.49437 10406.59389 10160.43483 0.06682 0.00083 -20.29642 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.03437 -15.20453 -13.82764 -0.00000 0.00000 0.39842 ------------------------------------------------------------------------------------- Total 1.08660 0.59564 0.29809 0.00000 0.00000 0.40130 in kB 1.14387 0.62704 0.31380 0.00000 0.00000 0.42245 external pressure = 0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1521.96 direct lattice vectors reciprocal lattice vectors 19.951426848 0.000000000 -0.260777048 0.050186433 -0.062848838 0.004950381 9.975713424 7.955596547 -0.130388524 0.000000000 0.125697676 0.000000000 -0.947042163 0.000000000 9.601011426 0.001363134 0.000000000 0.104290153 length of vectors 19.953131031 12.760226326 9.647606400 0.080580151 0.125697676 0.104299061 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.49536 -0.00000 3.89627 -0.034043 0.000000 -0.002683 5.50903 -0.00000 5.44397 0.034043 0.000000 0.002683 2.86398 -0.00000 8.76465 0.057820 0.000000 0.033488 16.14041 -0.00000 0.57558 -0.057820 0.000000 -0.033488 23.08171 4.88011 7.77009 -0.026973 0.012208 0.001875 15.87410 4.88011 1.30936 0.026973 0.012208 -0.001875 5.89839 3.07549 1.43975 0.026973 -0.012208 -0.001875 13.10600 3.07549 7.90048 -0.026973 -0.012208 0.001875 9.50219 -0.00000 4.67012 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51434 3.97780 4.73531 -0.000000 0.000000 0.000000 14.49005 3.97780 4.60492 -0.000000 0.000000 0.000000 19.75947 3.98109 2.12582 0.003042 0.062167 0.011138 19.19634 3.98109 6.95364 -0.003042 0.062167 -0.011138 9.22063 3.97451 7.08403 -0.003042 -0.062167 -0.011138 9.78375 3.97451 2.25621 0.003042 -0.062167 0.011138 21.38893 5.21841 4.69422 0.019171 0.084673 0.044146 17.56688 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0.35182 0.072195 0.000000 0.014712 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8974284652 eV energy without entropy= -688.8974284652 energy(sigma->0) = -688.89742847 d Force = 0.4505591E-02[ 0.321E-03, 0.869E-02] d Energy = 0.4844756E-02-0.339E-03 d Force =-0.4016774E+01[-0.403E+01,-0.401E+01] d Ewald =-0.5268613E+01 0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8700931E-02 (-0.3787206E+00) number of electron 559.9999988 magnetization augmentation part 35.1393496 magnetization free energy = -0.676501421038E+03 energy without entropy= -0.676501421038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7065066E-02 (-0.8385474E-02) number of electron 559.9999988 magnetization augmentation part 35.1340162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.676508486103E+03 energy without entropy= -0.676508486103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4797169E-03 (-0.1673888E-03) number of electron 559.9999988 magnetization augmentation part 35.1318388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 1.0297 1.8278 free energy = -0.676508006386E+03 energy without entropy= -0.676508006386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1123418E-03 (-0.1011967E-03) number of electron 559.9999988 magnetization augmentation part 35.1324130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 2.1732 0.9534 0.9534 free energy = -0.676507894044E+03 energy without entropy= -0.676507894044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5200935E-05 (-0.1636812E-04) number of electron 559.9999988 magnetization augmentation part 35.1326580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.3441 1.0789 1.0789 0.8651 free energy = -0.676507899245E+03 energy without entropy= -0.676507899245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.6094269E-06 (-0.4449221E-05) number of electron 559.9999988 magnetization augmentation part 35.1326580 magnetization free energy = -0.676507898636E+03 energy without entropy= -0.676507898636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5402 2 -35.5402 3 -35.1740 4 -35.1740 5 -35.0464 6 -35.0464 7 -35.0464 8 -35.0464 9 -39.1005 10 -39.1205 11 -39.0220 12 -39.0220 13 -39.0455 14 -39.0455 15 -39.0455 16 -39.0455 17 -95.1151 18 -95.1151 19 -95.1151 20 -95.1151 21 -94.8594 22 -94.8594 23 -94.8594 24 -94.8594 25 -93.8811 26 -93.8811 27 -93.3881 28 -93.3881 29 -93.1963 30 -93.1963 31 -93.1963 32 -93.1963 33 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2.46271 -0.018334 0.003317 -0.027469 16.24222 3.20945 6.61928 0.018334 0.003317 0.027469 6.26845 4.74989 6.74880 0.018334 -0.003317 0.027469 12.73305 4.74989 2.59223 -0.018334 -0.003317 -0.027469 13.22398 -0.00000 7.71006 0.007600 -0.000000 -0.032317 5.77752 -0.00000 1.63097 -0.007600 -0.000000 0.032317 12.27249 -0.00000 8.98738 -0.056845 -0.000000 -0.014236 6.72901 -0.00000 0.35365 0.056845 -0.000000 0.014236 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9074045467 eV energy without entropy= -688.9074045467 energy(sigma->0) = -688.90740455 d Force = 0.9911725E-02[ 0.694E-02, 0.129E-01] d Energy = 0.9976082E-02-0.644E-04 d Force = 0.2204361E+01[ 0.219E+01, 0.222E+01] d Ewald = 0.2769951E-02 0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009976 1 .order -0.009896 -0.012997 -0.006795 (g-gl).g = 0.500E-01 g.g = 0.484E-01 gl.gl = 0.380E-01 g(Force) = 0.477E-01 g(Stress)= 0.722E-03 ortho = 0.482E-03 gamma = 1.31569 trial = 0.26514 opt step = 0.51736 (harmonic = 0.55558) maximal distance =0.02052625 next E = -688.910705 (d E = -0.01328) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2819384E-02 (-0.3426781E+00) number of electron 559.9999991 magnetization augmentation part 35.1381501 magnetization free energy = -0.676510718629E+03 energy without entropy= -0.676510718629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6398770E-02 (-0.7589160E-02) number of electron 559.9999991 magnetization augmentation part 35.1331391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 0.9637 free energy = -0.676517117399E+03 energy without entropy= -0.676517117399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.4339994E-03 (-0.1509801E-03) number of electron 559.9999991 magnetization augmentation part 35.1311044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0281 1.8362 free energy = -0.676516683400E+03 energy without entropy= -0.676516683400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1019403E-03 (-0.9155508E-04) number of electron 559.9999991 magnetization augmentation part 35.1316600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 2.1786 0.9533 0.9533 free energy = -0.676516581460E+03 energy without entropy= -0.676516581460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3718378E-05 (-0.1472624E-04) number of electron 559.9999991 magnetization augmentation part 35.1319160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.3464 1.0778 1.0778 0.8626 free energy = -0.676516585178E+03 energy without entropy= -0.676516585178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.8996940E-06 (-0.3972130E-05) number of electron 559.9999991 magnetization augmentation part 35.1319160 magnetization free energy = -0.676516584278E+03 energy without entropy= -0.676516584278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5413 2 -35.5413 3 -35.1687 4 -35.1687 5 -35.0445 6 -35.0445 7 -35.0445 8 -35.0445 9 -39.1151 10 -39.1295 11 -39.0203 12 -39.0203 13 -39.0478 14 -39.0478 15 -39.0478 16 -39.0478 17 -95.1162 18 -95.1162 19 -95.1162 20 -95.1162 21 -94.8629 22 -94.8629 23 -94.8629 24 -94.8629 25 -93.8817 26 -93.8817 27 -93.3847 28 -93.3847 29 -93.1989 30 -93.1989 31 -93.1989 32 -93.1989 33 -74.4184 34 -74.4184 35 -74.4184 36 -74.4184 37 -74.6049 38 -74.6049 39 -74.6049 40 -74.6049 41 -74.5994 42 -74.5994 43 -74.5994 44 -74.5994 45 -74.7873 46 -74.7873 47 -74.7873 48 -74.7873 49 -74.6180 50 -74.6180 51 -74.6180 52 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XC(G=0): -8.5498 alpha+bet : -7.7380 Fermi energy: -0.2186243909 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2580 2.00000 2 -28.2580 2.00000 3 -27.9026 2.00000 4 -27.9025 2.00000 5 -27.7742 2.00000 6 -27.7742 2.00000 7 -27.7672 2.00000 8 -27.7672 2.00000 9 -23.5423 2.00000 10 -23.5333 2.00000 11 -23.4813 2.00000 12 -23.4781 2.00000 13 -23.2793 2.00000 14 -23.2737 2.00000 15 -23.2149 2.00000 16 -23.2105 2.00000 17 -20.0190 2.00000 18 -19.9932 2.00000 19 -19.9606 2.00000 20 -19.9429 2.00000 21 -19.8921 2.00000 22 -19.8765 2.00000 23 -19.8346 2.00000 24 -19.8274 2.00000 25 -19.8097 2.00000 26 -19.8013 2.00000 27 -19.7790 2.00000 28 -19.7592 2.00000 29 -19.6887 2.00000 30 -19.6684 2.00000 31 -19.6520 2.00000 32 -19.6352 2.00000 33 -19.6305 2.00000 34 -19.6273 2.00000 35 -19.6017 2.00000 36 -19.5964 2.00000 37 -19.3888 2.00000 38 -19.3572 2.00000 39 -19.3215 2.00000 40 -19.3195 2.00000 41 -19.3048 2.00000 42 -19.3007 2.00000 43 -19.2959 2.00000 44 -19.2906 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-0.039036 8.58284 6.50269 0.42271 0.028266 0.018403 -0.039036 10.41591 6.50269 8.91909 -0.028266 0.018403 0.039036 21.31617 2.94062 1.16483 -0.001249 -0.017418 0.108320 17.62643 2.94062 7.91956 0.001249 -0.017418 -0.108320 7.65451 5.02228 8.04826 0.001249 0.017418 -0.108320 11.34425 5.02228 1.29353 -0.001249 0.017418 0.108320 22.86463 5.30240 4.82532 0.051699 -0.008014 -0.030074 16.07797 5.30240 4.25907 -0.051699 -0.008014 0.030074 6.10605 2.66050 4.38777 -0.051699 0.008014 0.030074 12.89271 2.66050 4.95403 0.051699 0.008014 -0.030074 3.38661 2.66659 0.07714 0.030113 0.002514 0.025174 15.61214 2.66659 9.26466 -0.030113 0.002514 -0.025174 25.58406 5.29631 9.13595 -0.030113 -0.002514 -0.025174 13.35854 5.29631 -0.05156 0.030113 -0.002514 0.025174 0.87604 -0.00000 1.85328 -0.038000 -0.000000 0.017253 18.12272 -0.00000 7.48852 0.038000 -0.000000 -0.017253 10.02739 -0.00000 6.63245 -0.023105 -0.000000 0.046433 8.97137 -0.00000 2.70935 0.023105 -0.000000 -0.046433 3.64535 2.67519 6.06314 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6.75095 -0.030509 0.017886 0.000871 12.73068 4.74976 2.59085 0.030509 0.017886 -0.000871 13.21905 -0.00000 7.70771 0.056598 -0.000000 -0.031808 5.77971 -0.00000 1.63409 -0.056598 -0.000000 0.031808 12.26807 -0.00000 8.98640 -0.042170 -0.000000 -0.013885 6.73068 -0.00000 0.35540 0.042170 -0.000000 0.013885 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9111178316 eV energy without entropy= -688.9111178316 energy(sigma->0) = -688.91111783 d Force = 0.3902562E-02[ 0.120E-02, 0.660E-02] d Energy = 0.3713285E-02 0.189E-03 d Force = 0.2075173E+01[ 0.206E+01, 0.209E+01] d Ewald =-0.2236020E-01 0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6561652E-02 (-0.1133239E+00) number of electron 559.9999993 magnetization augmentation part 35.1324013 magnetization free energy = -0.676523146830E+03 energy without entropy= -0.676523146830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2318669E-02 (-0.2714140E-02) number of electron 559.9999993 magnetization augmentation part 35.1293298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 0.9520 free energy = -0.676525465499E+03 energy without entropy= -0.676525465499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1600460E-03 (-0.5799367E-04) number of electron 559.9999993 magnetization augmentation part 35.1264062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 1.0891 1.7421 free energy = -0.676525305453E+03 energy without entropy= -0.676525305453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1747593E-04 (-0.3594875E-04) number of electron 559.9999993 magnetization augmentation part 35.1262558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 2.3706 1.0282 1.0282 free energy = -0.676525287977E+03 energy without entropy= -0.676525287977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1123524E-05 (-0.6308064E-05) number of electron 559.9999993 magnetization augmentation part 35.1262558 magnetization free energy = -0.676525289101E+03 energy without entropy= -0.676525289101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5412 2 -35.5412 3 -35.1690 4 -35.1690 5 -35.0457 6 -35.0457 7 -35.0457 8 -35.0457 9 -39.1178 10 -39.1315 11 -39.0200 12 -39.0200 13 -39.0472 14 -39.0472 15 -39.0472 16 -39.0472 17 -95.1208 18 -95.1208 19 -95.1208 20 -95.1208 21 -94.8672 22 -94.8672 23 -94.8672 24 -94.8672 25 -93.8858 26 -93.8858 27 -93.3801 28 -93.3801 29 -93.1982 30 -93.1982 31 -93.1982 32 -93.1982 33 -74.4234 34 -74.4234 35 -74.4234 36 -74.4234 37 -74.6135 38 -74.6135 39 -74.6135 40 -74.6135 41 -74.6010 42 -74.6010 43 -74.6010 44 -74.6010 45 -74.7877 46 -74.7877 47 -74.7877 48 -74.7877 49 -74.6170 50 -74.6170 51 -74.6170 52 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XC(G=0): -8.5495 alpha+bet : -7.7368 Fermi energy: -0.2227631877 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2579 2.00000 2 -28.2579 2.00000 3 -27.9029 2.00000 4 -27.9029 2.00000 5 -27.7755 2.00000 6 -27.7755 2.00000 7 -27.7686 2.00000 8 -27.7685 2.00000 9 -23.5382 2.00000 10 -23.5292 2.00000 11 -23.4768 2.00000 12 -23.4737 2.00000 13 -23.2701 2.00000 14 -23.2646 2.00000 15 -23.2063 2.00000 16 -23.2019 2.00000 17 -20.0119 2.00000 18 -19.9861 2.00000 19 -19.9539 2.00000 20 -19.9364 2.00000 21 -19.8908 2.00000 22 -19.8743 2.00000 23 -19.8387 2.00000 24 -19.8302 2.00000 25 -19.8070 2.00000 26 -19.8001 2.00000 27 -19.7722 2.00000 28 -19.7524 2.00000 29 -19.6950 2.00000 30 -19.6759 2.00000 31 -19.6520 2.00000 32 -19.6359 2.00000 33 -19.6328 2.00000 34 -19.6300 2.00000 35 -19.6030 2.00000 36 -19.5978 2.00000 37 -19.3877 2.00000 38 -19.3538 2.00000 39 -19.3193 2.00000 40 -19.3155 2.00000 41 -19.3027 2.00000 42 -19.3019 2.00000 43 -19.3003 2.00000 44 -19.2953 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-0.000616 -0.011067 0.042625 21.31709 2.94223 1.16733 0.028379 -0.020223 0.041475 17.62459 2.94223 7.91891 -0.028379 -0.020223 -0.041475 7.65300 5.02197 8.04722 -0.028379 0.020223 -0.041475 11.34551 5.02197 1.29564 0.028379 0.020223 0.041475 22.86419 5.30263 4.82632 0.015302 -0.002216 -0.034142 16.07749 5.30263 4.25993 -0.015302 -0.002216 0.034142 6.10590 2.66157 4.38823 -0.015302 0.002216 0.034142 12.89260 2.66157 4.95462 0.015302 0.002216 -0.034142 3.38835 2.66786 0.07689 0.020315 0.002678 0.019205 15.61015 2.66786 9.26597 -0.020315 0.002678 -0.019205 25.58174 5.29634 9.13766 -0.020315 -0.002678 -0.019205 13.35994 5.29634 -0.05141 0.020315 -0.002678 0.019205 0.87501 -0.00000 1.85516 -0.050062 -0.000000 0.061222 18.12350 -0.00000 7.48770 0.050062 -0.000000 -0.061222 10.02557 -0.00000 6.63472 -0.011094 -0.000000 0.003706 8.97293 -0.00000 2.70814 0.011094 -0.000000 -0.003706 3.64537 2.67587 6.06386 -0.002505 0.006702 0.053956 15.35314 2.67587 3.27899 0.002505 0.006702 -0.053956 25.32472 5.28833 3.15069 0.002505 -0.006702 -0.053956 13.61695 5.28833 5.93556 -0.002505 -0.006702 0.053956 20.50484 5.80991 1.45431 -0.000491 -0.047162 -0.022289 18.43684 5.80991 7.63193 0.000491 -0.047162 0.022289 8.46526 2.15429 7.76024 0.000491 0.047162 0.022289 10.53325 2.15429 1.58262 -0.000491 0.047162 -0.022289 19.80408 2.14350 6.21211 -0.000166 0.000210 -0.020526 19.13759 2.14350 2.87414 0.000166 0.000210 0.020526 9.16601 5.82070 3.00244 0.000166 -0.000210 0.020526 9.83250 5.82070 6.34042 -0.000166 -0.000210 -0.020526 3.61017 2.99290 3.16487 -0.000387 0.020067 0.000435 15.38834 2.99290 6.17799 0.000387 0.020067 -0.000435 25.35993 4.97130 6.04969 0.000387 -0.020067 -0.000435 13.58175 4.97130 3.03656 -0.000387 -0.020067 0.000435 12.27222 -0.00000 8.00471 -0.035606 -0.000000 -0.041836 6.72628 -0.00000 1.33815 0.035606 -0.000000 0.041836 1.85026 -0.00000 2.00377 -0.064401 -0.000000 0.008709 17.14824 -0.00000 7.33909 0.064401 -0.000000 -0.008709 0.46632 -0.00000 2.73540 -0.021285 -0.000000 0.086411 18.53218 -0.00000 6.60746 0.021285 -0.000000 -0.086411 10.92804 -0.00000 7.05892 0.053308 -0.000000 0.011095 8.07046 -0.00000 2.28394 -0.053308 -0.000000 -0.011095 9.41517 -0.00000 7.39116 -0.034294 -0.000000 -0.024207 9.58334 -0.00000 1.95170 0.034294 -0.000000 0.024207 4.24108 2.38246 6.82215 -0.020411 0.002217 -0.027864 14.75743 2.38246 2.52071 0.020411 0.002217 0.027864 24.72902 5.58174 2.39241 0.020411 -0.002217 0.027864 14.21266 5.58174 6.69384 -0.020411 -0.002217 -0.027864 3.10878 1.87839 5.81191 0.000747 0.039152 0.015921 15.88973 1.87839 3.53095 -0.000747 0.039152 -0.015921 25.86132 6.08581 3.40264 -0.000747 -0.039152 -0.015921 13.08036 6.08581 5.68360 0.000747 -0.039152 0.015921 21.35259 5.72588 0.95654 0.010118 0.029164 0.027721 17.58909 5.72588 8.12970 -0.010118 0.029164 -0.027721 7.61750 2.23832 8.25801 -0.010118 -0.029164 -0.027721 11.38100 2.23832 1.08485 0.010118 -0.029164 0.027721 20.77406 6.22729 2.30956 -0.048734 0.033946 -0.004843 18.16762 6.22729 6.77669 0.048734 0.033946 0.004843 8.19604 1.73691 6.90499 0.048734 -0.033946 0.004843 10.80247 1.73691 2.43787 -0.048734 -0.033946 -0.004843 20.43284 2.02403 5.47680 0.063432 0.032588 0.008076 18.50884 2.02403 3.60944 -0.063432 0.032588 -0.008076 8.53725 5.94017 3.73775 -0.063432 -0.032588 -0.008076 10.46126 5.94017 5.60511 0.063432 -0.032588 0.008076 20.19007 1.69223 7.00468 -0.035737 -0.041476 -0.019715 18.75161 1.69223 2.08157 0.035737 -0.041476 0.019715 8.78002 6.27197 2.20987 0.035737 0.041476 0.019715 10.21848 6.27197 7.13299 -0.035737 0.041476 -0.019715 3.70141 2.01449 3.04860 -0.021579 0.005343 0.019368 15.29709 2.01449 6.29426 0.021579 0.005343 -0.019368 25.26868 5.94971 6.16595 0.021579 -0.005343 -0.019368 13.67300 5.94971 2.92029 -0.021579 -0.005343 0.019368 22.70230 3.21451 2.46204 0.033386 -0.020503 0.000326 16.23938 3.21451 6.62421 -0.033386 -0.020503 -0.000326 6.26779 4.74969 6.75252 -0.033386 0.020503 -0.000326 12.73071 4.74969 2.59034 0.033386 0.020503 0.000326 13.21824 -0.00000 7.70662 -0.008277 -0.000000 -0.009872 5.78027 -0.00000 1.63624 0.008277 -0.000000 0.009872 12.26596 -0.00000 8.98636 -0.040144 -0.000000 -0.028661 6.73255 -0.00000 0.35650 0.040144 -0.000000 0.028661 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9171103791 eV energy without entropy= -688.9171103791 energy(sigma->0) = -688.91711038 d Force = 0.6083105E-02[ 0.474E-02, 0.742E-02] d Energy = 0.5992547E-02 0.906E-04 d Force = 0.5952453E+01[ 0.594E+01, 0.596E+01] d Ewald = 0.4579159E+01 0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005993 1 .order -0.005975 -0.007343 -0.004606 (g-gl).g = 0.191E-01 g.g = 0.220E-01 gl.gl = 0.484E-01 g(Force) = 0.216E-01 g(Stress)= 0.331E-03 ortho = 0.331E-02 gamma = 0.39567 trial = 0.31558 opt step = 0.84668 (harmonic = 0.84668) maximal distance =0.01399885 next E = -688.920969 (d E = -0.00985) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2381637E-02 (-0.3206365E+00) number of electron 559.9999995 magnetization augmentation part 35.1276165 magnetization free energy = -0.676527669614E+03 energy without entropy= -0.676527669614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6579102E-02 (-0.7682651E-02) number of electron 559.9999995 magnetization augmentation part 35.1224588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 0.9473 free energy = -0.676534248716E+03 energy without entropy= -0.676534248716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4571454E-03 (-0.1614026E-03) number of electron 559.9999995 magnetization augmentation part 35.1174088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.0944 1.7252 free energy = -0.676533791571E+03 energy without entropy= -0.676533791571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5080470E-04 (-0.1004104E-03) number of electron 559.9999995 magnetization augmentation part 35.1170803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 2.3860 1.0285 1.0285 free energy = -0.676533740766E+03 energy without entropy= -0.676533740766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.5166374E-05 (-0.1755544E-04) number of electron 559.9999995 magnetization augmentation part 35.1181224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.5573 1.0902 1.0902 0.8345 free energy = -0.676533745933E+03 energy without entropy= -0.676533745933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2526940E-07 (-0.2846489E-05) number of electron 559.9999995 magnetization augmentation part 35.1181224 magnetization free energy = -0.676533745958E+03 energy without entropy= -0.676533745958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5413 2 -35.5413 3 -35.1706 4 -35.1706 5 -35.0491 6 -35.0491 7 -35.0491 8 -35.0491 9 -39.1206 10 -39.1346 11 -39.0203 12 -39.0203 13 -39.0459 14 -39.0459 15 -39.0459 16 -39.0459 17 -95.1279 18 -95.1279 19 -95.1279 20 -95.1279 21 -94.8741 22 -94.8741 23 -94.8741 24 -94.8741 25 -93.8929 26 -93.8929 27 -93.3730 28 -93.3730 29 -93.1982 30 -93.1982 31 -93.1982 32 -93.1982 33 -74.4319 34 -74.4319 35 -74.4319 36 -74.4319 37 -74.6281 38 -74.6281 39 -74.6281 40 -74.6281 41 -74.6023 42 -74.6023 43 -74.6023 44 -74.6023 45 -74.7894 46 -74.7894 47 -74.7894 48 -74.7894 49 -74.6146 50 -74.6146 51 -74.6146 52 -74.6146 53 -74.4943 54 -74.4943 55 -74.4943 56 -74.4943 57 -74.6880 58 -74.6880 59 -74.6880 60 -74.6880 61 -74.2030 62 -74.2031 63 -74.2030 64 -74.2031 65 -75.1015 66 -75.1015 67 -74.8022 68 -74.8022 69 -75.0277 70 -75.0277 71 -75.0277 72 -75.0277 73 -74.8992 74 -74.8992 75 -74.8992 76 -74.8992 77 -75.2276 78 -75.2276 79 -75.2276 80 -75.2276 81 -75.1299 82 -75.1299 83 -75.1299 84 -75.1299 85 -74.9060 86 -74.9060 87 -38.5893 88 -38.5893 89 -38.9887 90 -38.9887 91 -37.9903 92 -37.9903 93 -38.8677 94 -38.8677 95 -38.1686 96 -38.1686 97 -38.1686 98 -38.1686 99 -38.4893 100 -38.4894 101 -38.4893 102 -38.4894 103 -38.3590 104 -38.3590 105 -38.3590 106 -38.3590 107 -38.5111 108 -38.5111 109 -38.5111 110 -38.5111 111 -39.0105 112 -39.0105 113 -39.0105 114 -39.0105 115 -38.6115 116 -38.6115 117 -38.6115 118 -38.6115 119 -38.6267 120 -38.6267 121 -38.6267 122 -38.6267 123 -38.4941 124 -38.4941 125 -38.4941 126 -38.4941 127 -38.4226 128 -38.4226 129 -38.5630 130 -38.5630 E-fermi : -0.2297 XC(G=0): -8.5489 alpha+bet : -7.7347 Fermi energy: -0.2297301741 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.0741 2.00000 53 -19.0722 2.00000 54 -19.0707 2.00000 55 -19.0272 2.00000 56 -19.0179 2.00000 57 -19.0174 2.00000 58 -19.0155 2.00000 59 -18.9783 2.00000 60 -18.9519 2.00000 61 -18.9162 2.00000 62 -18.8854 2.00000 63 -13.5545 2.00000 64 -13.5530 2.00000 65 -12.9793 2.00000 66 -12.9747 2.00000 67 -12.9274 2.00000 68 -12.9265 2.00000 69 -12.8170 2.00000 70 -12.8125 2.00000 71 -11.7602 2.00000 72 -11.7602 2.00000 73 -11.7554 2.00000 74 -11.7539 2.00000 75 -11.7315 2.00000 76 -11.7315 2.00000 77 -11.4343 2.00000 78 -11.4323 2.00000 79 -11.4073 2.00000 80 -11.4035 2.00000 81 -11.3946 2.00000 82 -11.3938 2.00000 83 -11.3582 2.00000 84 -11.3504 2.00000 85 -11.3242 2.00000 86 -11.3187 2.00000 87 -11.2944 2.00000 88 -11.2904 2.00000 89 -11.2674 2.00000 90 -11.2636 2.00000 91 -11.2626 2.00000 92 -11.2606 2.00000 93 -11.2481 2.00000 94 -11.2474 2.00000 95 -9.5955 2.00000 96 -9.4323 2.00000 97 -9.4005 2.00000 98 -9.2628 2.00000 99 -9.2339 2.00000 100 -9.0345 2.00000 101 -9.0142 2.00000 102 -8.8652 2.00000 103 -8.0631 2.00000 104 -7.9126 2.00000 105 -7.8927 2.00000 106 -7.8046 2.00000 107 -7.8022 2.00000 108 -7.7756 2.00000 109 -7.7643 2.00000 110 -7.7155 2.00000 111 -7.6574 2.00000 112 -7.6365 2.00000 113 -7.6108 2.00000 114 -7.6080 2.00000 115 -7.5521 2.00000 116 -7.5242 2.00000 117 -7.5044 2.00000 118 -7.4907 2.00000 119 -7.4455 2.00000 120 -7.4274 2.00000 121 -7.4258 2.00000 122 -7.3809 2.00000 123 -7.3093 2.00000 124 -7.2100 2.00000 125 -7.1258 2.00000 126 -7.1248 2.00000 127 -7.0829 2.00000 128 -7.0155 2.00000 129 -6.9084 2.00000 130 -6.8838 2.00000 131 -6.7833 2.00000 132 -6.7638 2.00000 133 -6.7395 2.00000 134 -6.7142 2.00000 135 -6.6917 2.00000 136 -6.6286 2.00000 137 -6.5356 2.00000 138 -6.5149 2.00000 139 -6.5055 2.00000 140 -6.3873 2.00000 141 -6.3865 2.00000 142 -6.3625 2.00000 143 -6.2346 2.00000 144 -6.2269 2.00000 145 -6.0897 2.00000 146 -6.0860 2.00000 147 -5.8970 2.00000 148 -5.8572 2.00000 149 -5.4600 2.00000 150 -5.4264 2.00000 151 -5.2659 2.00000 152 -5.2338 2.00000 153 -5.0590 2.00000 154 -5.0488 2.00000 155 -5.0044 2.00000 156 -4.9445 2.00000 157 -4.9309 2.00000 158 -4.7931 2.00000 159 -4.6553 2.00000 160 -4.6496 2.00000 161 -4.6372 2.00000 162 -4.5623 2.00000 163 -4.5150 2.00000 164 -4.4740 2.00000 165 -4.4688 2.00000 166 -4.4260 2.00000 167 -4.2790 2.00000 168 -4.2728 2.00000 169 -3.8906 2.00000 170 -3.8426 2.00000 171 -3.8210 2.00000 172 -3.7680 2.00000 173 -3.7412 2.00000 174 -3.7191 2.00000 175 -3.6434 2.00000 176 -3.6171 2.00000 177 -3.5790 2.00000 178 -3.5781 2.00000 179 -3.5382 2.00000 180 -3.4788 2.00000 181 -3.4043 2.00000 182 -3.3978 2.00000 183 -3.3945 2.00000 184 -3.3712 2.00000 185 -3.3161 2.00000 186 -3.3125 2.00000 187 -3.2831 2.00000 188 -3.2558 2.00000 189 -3.2494 2.00000 190 -3.2251 2.00000 191 -3.1704 2.00000 192 -3.1213 2.00000 193 -3.0940 2.00000 194 -3.0645 2.00000 195 -3.0429 2.00000 196 -2.9808 2.00000 197 -2.9691 2.00000 198 -2.9512 2.00000 199 -2.9358 2.00000 200 -2.8874 2.00000 201 -2.8784 2.00000 202 -2.7932 2.00000 203 -2.7566 2.00000 204 -2.7356 2.00000 205 -2.7216 2.00000 206 -2.7043 2.00000 207 -2.6772 2.00000 208 -2.6547 2.00000 209 -2.5410 2.00000 210 -2.5280 2.00000 211 -2.4007 2.00000 212 -2.3754 2.00000 213 -2.3534 2.00000 214 -2.3518 2.00000 215 -2.2852 2.00000 216 -2.2847 2.00000 217 -2.2584 2.00000 218 -2.2114 2.00000 219 -2.2070 2.00000 220 -2.0972 2.00000 221 -2.0961 2.00000 222 -2.0342 2.00000 223 -2.0141 2.00000 224 -1.9512 2.00000 225 -1.9192 2.00000 226 -1.9148 2.00000 227 -1.8919 2.00000 228 -1.8514 2.00000 229 -1.7018 2.00000 230 -1.6923 2.00000 231 -1.6728 2.00000 232 -1.6628 2.00000 233 -1.6334 2.00000 234 -1.6332 2.00000 235 -1.5103 2.00000 236 -1.4835 2.00000 237 -1.4191 2.00000 238 -1.4107 2.00000 239 -1.3688 2.00000 240 -1.3183 2.00000 241 -1.3122 2.00000 242 -1.3050 2.00000 243 -1.3014 2.00000 244 -1.2800 2.00000 245 -1.2759 2.00000 246 -1.2302 2.00000 247 -1.2145 2.00000 248 -1.1942 2.00000 249 -1.1809 2.00000 250 -1.1666 2.00000 251 -1.1510 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-0.00000 8.98630 -0.037059 -0.000000 -0.054379 6.73568 -0.00000 0.35835 0.037059 -0.000000 0.054379 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9209628701 eV energy without entropy= -688.9209628701 energy(sigma->0) = -688.92096287 d Force = 0.4150206E-02[ 0.316E-03, 0.798E-02] d Energy = 0.3852491E-02 0.298E-03 d Force = 0.9963391E+01[ 0.993E+01, 0.100E+02] d Ewald = 0.7651384E+01 0.231E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2706272E-02 (-0.7040986E-01) number of electron 559.9999995 magnetization augmentation part 35.1169799 magnetization free energy = -0.676536452205E+03 energy without entropy= -0.676536452205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1434091E-02 (-0.1619452E-02) number of electron 559.9999995 magnetization augmentation part 35.1193811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 0.8734 free energy = -0.676537886296E+03 energy without entropy= -0.676537886296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7611400E-04 (-0.2695927E-04) number of electron 559.9999995 magnetization augmentation part 35.1195115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 1.0044 1.8394 free energy = -0.676537810182E+03 energy without entropy= -0.676537810182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1297105E-04 (-0.2591912E-04) number of electron 559.9999995 magnetization augmentation part 35.1192926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.1162 0.9326 0.9326 free energy = -0.676537797211E+03 energy without entropy= -0.676537797211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4756439E-06 (-0.4296053E-05) number of electron 559.9999995 magnetization augmentation part 35.1192926 magnetization free energy = -0.676537797686E+03 energy without entropy= -0.676537797686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5414 2 -35.5414 3 -35.1690 4 -35.1690 5 -35.0484 6 -35.0484 7 -35.0484 8 -35.0484 9 -39.1204 10 -39.1374 11 -39.0206 12 -39.0206 13 -39.0441 14 -39.0441 15 -39.0441 16 -39.0441 17 -95.1291 18 -95.1292 19 -95.1291 20 -95.1292 21 -94.8720 22 -94.8720 23 -94.8720 24 -94.8720 25 -93.8927 26 -93.8927 27 -93.3710 28 -93.3710 29 -93.1972 30 -93.1972 31 -93.1972 32 -93.1972 33 -74.4286 34 -74.4286 35 -74.4286 36 -74.4286 37 -74.6272 38 -74.6272 39 -74.6272 40 -74.6272 41 -74.6056 42 -74.6056 43 -74.6056 44 -74.6056 45 -74.7897 46 -74.7897 47 -74.7897 48 -74.7897 49 -74.6129 50 -74.6129 51 -74.6129 52 -74.6129 53 -74.4958 54 -74.4958 55 -74.4958 56 -74.4958 57 -74.6901 58 -74.6901 59 -74.6901 60 -74.6901 61 -74.1983 62 -74.1983 63 -74.1983 64 -74.1983 65 -75.1018 66 -75.1018 67 -74.8025 68 -74.8025 69 -75.0303 70 -75.0303 71 -75.0303 72 -75.0303 73 -74.8990 74 -74.8990 75 -74.8990 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-0.060214 6.73715 -0.00000 0.35954 0.034221 -0.000000 0.060214 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9254023493 eV energy without entropy= -688.9254023493 energy(sigma->0) = -688.92540235 d Force = 0.4393866E-02[ 0.408E-02, 0.471E-02] d Energy = 0.4439479E-02-0.456E-04 d Force = 0.1179421E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1466937E+01-0.288E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004439 1 .order -0.004441 -0.004756 -0.004126 (g-gl).g = 0.356E-01 g.g = 0.334E-01 gl.gl = 0.220E-01 g(Force) = 0.318E-01 g(Stress)= 0.160E-02 ortho =-0.203E-03 gamma = 1.62220 trial = 0.14371 opt step = 0.57484 (harmonic = 1.08443) maximal distance =0.01525459 next E = -688.938909 (d E = -0.01795) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3637824E-02 (-0.6323409E+00) number of electron 559.9999995 magnetization augmentation part 35.1155742 magnetization free energy = -0.676534159387E+03 energy without entropy= -0.676534159387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1280194E-01 (-0.1447803E-01) number of electron 559.9999995 magnetization augmentation part 35.1229824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 0.8688 free energy = -0.676546961325E+03 energy without entropy= -0.676546961325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6880173E-03 (-0.2392562E-03) number of electron 559.9999995 magnetization augmentation part 35.1228437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0060 1.8365 free energy = -0.676546273308E+03 energy without entropy= -0.676546273308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1147720E-03 (-0.2358062E-03) number of electron 559.9999995 magnetization augmentation part 35.1218764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.1064 0.9392 0.9392 free energy = -0.676546158536E+03 energy without entropy= -0.676546158536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3408204E-06 (-0.3951623E-04) number of electron 559.9999995 magnetization augmentation part 35.1220441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.3906 1.0336 1.0336 0.8552 free energy = -0.676546158877E+03 energy without entropy= -0.676546158877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4399575E-05 (-0.1061043E-04) number of electron 559.9999995 magnetization augmentation part 35.1218461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.4159 1.0052 1.0052 1.0611 1.0611 free energy = -0.676546163276E+03 energy without entropy= -0.676546163276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2220499E-05 (-0.8009283E-06) number of electron 559.9999995 magnetization augmentation part 35.1218461 magnetization free energy = -0.676546161056E+03 energy without entropy= -0.676546161056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5414 2 -35.5414 3 -35.1619 4 -35.1619 5 -35.0438 6 -35.0438 7 -35.0438 8 -35.0438 9 -39.1208 10 -39.1466 11 -39.0224 12 -39.0224 13 -39.0387 14 -39.0387 15 -39.0387 16 -39.0387 17 -95.1336 18 -95.1336 19 -95.1336 20 -95.1336 21 -94.8660 22 -94.8660 23 -94.8660 24 -94.8660 25 -93.8920 26 -93.8920 27 -93.3645 28 -93.3645 29 -93.1932 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0.9458541E-02-0.229E-03 d Force = 0.3499530E+01[ 0.347E+01, 0.353E+01] d Ewald = 0.4362112E+01-0.863E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4823290E-01 (-0.2532024E+01) number of electron 559.9999993 magnetization augmentation part 35.1147356 magnetization free energy = -0.676497930380E+03 energy without entropy= -0.676497930380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.5113951E-01 (-0.5799680E-01) number of electron 559.9999993 magnetization augmentation part 35.1307510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8636 0.8636 free energy = -0.676549069889E+03 energy without entropy= -0.676549069889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2795159E-02 (-0.9594581E-03) number of electron 559.9999993 magnetization augmentation part 35.1290687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 1.0129 1.8229 free energy = -0.676546274730E+03 energy without entropy= -0.676546274730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5181007E-03 (-0.9405471E-03) number of electron 559.9999993 magnetization augmentation part 35.1261797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 2.1020 0.9433 0.9433 free energy = -0.676545756629E+03 energy without entropy= -0.676545756629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6514369E-05 (-0.1595442E-03) number of electron 559.9999993 magnetization augmentation part 35.1267606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 2.3810 1.0328 1.0328 0.8540 free energy = -0.676545763143E+03 energy without entropy= -0.676545763143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1670473E-04 (-0.4171788E-04) number of electron 559.9999993 magnetization augmentation part 35.1263797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.4054 1.0322 1.0322 1.0561 1.0561 free energy = -0.676545779848E+03 energy without entropy= -0.676545779848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9493109E-05 (-0.3808335E-05) number of electron 559.9999993 magnetization augmentation part 35.1263797 magnetization free energy = -0.676545770355E+03 energy without entropy= -0.676545770355E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5416 2 -35.5416 3 -35.1481 4 -35.1481 5 -35.0345 6 -35.0345 7 -35.0345 8 -35.0345 9 -39.1220 10 -39.1650 11 -39.0259 12 -39.0259 13 -39.0281 14 -39.0281 15 -39.0281 16 -39.0281 17 -95.1426 18 -95.1426 19 -95.1426 20 -95.1426 21 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energy(sigma->0) = -688.93634301 d Force = 0.8578723E-03[-0.108E-01, 0.125E-01] d Energy = 0.1482121E-02-0.624E-03 d Force = 0.6825473E+01[ 0.671E+01, 0.694E+01] d Ewald = 0.8549503E+01-0.172E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6186020E-02 (-0.4827413E+00) number of electron 559.9999994 magnetization augmentation part 35.1309006 magnetization free energy = -0.676539593828E+03 energy without entropy= -0.676539593828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.9765829E-02 (-0.1102423E-01) number of electron 559.9999994 magnetization augmentation part 35.1252472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 0.8747 free energy = -0.676549359658E+03 energy without entropy= -0.676549359658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5315128E-03 (-0.1839267E-03) number of electron 559.9999994 magnetization augmentation part 35.1241405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 1.0045 1.8178 free energy = -0.676548828145E+03 energy without entropy= -0.676548828145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8746905E-04 (-0.1764070E-03) number of electron 559.9999994 magnetization augmentation part 35.1242299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 2.1015 0.9371 0.9371 free energy = -0.676548740676E+03 energy without entropy= -0.676548740676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1951485E-06 (-0.2905284E-04) number of electron 559.9999994 magnetization augmentation part 35.1242649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.3890 1.0414 1.0414 0.8502 free energy = -0.676548740481E+03 energy without entropy= -0.676548740481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2502864E-05 (-0.7710988E-05) number of electron 559.9999994 magnetization augmentation part 35.1242649 magnetization free energy = -0.676548742984E+03 energy without entropy= -0.676548742984E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47186 -0.00000 3.91787 0.005275 0.000000 -0.038357 5.52172 -0.00000 5.42799 -0.005275 0.000000 0.038357 2.88454 -0.00000 8.78670 0.019413 0.000000 0.025340 16.10905 -0.00000 0.55915 -0.019413 0.000000 -0.025340 23.06910 4.89216 7.77180 -0.041821 0.008355 0.011628 15.85921 4.89216 1.32402 0.041821 0.008355 -0.011628 5.89184 3.07687 1.44904 0.041821 -0.008355 -0.011628 13.10174 3.07687 7.89682 -0.041821 -0.008355 0.011628 9.49679 -0.00000 4.67293 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51311 3.98452 4.73544 -0.000000 0.000000 -0.000000 14.48047 3.98452 4.61042 -0.000000 0.000000 -0.000000 19.74753 4.00457 2.12896 -0.026882 -0.082441 -0.009223 19.18078 4.00457 6.96687 0.026882 -0.082441 0.009223 9.21342 3.96446 7.09188 0.026882 0.082441 0.009223 9.78016 3.96446 2.25398 -0.026882 0.082441 -0.009223 21.36845 5.22835 4.69606 0.019046 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-0.100189 6.74651 -0.00000 0.36718 0.016610 0.000000 0.100189 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9385514791 eV energy without entropy= -688.9385514791 energy(sigma->0) = -688.93855148 d Force = 0.2380343E-02[ 0.582E-04, 0.470E-02] d Energy = 0.2208468E-02 0.172E-03 d Force =-0.2962272E+01[-0.298E+01,-0.294E+01] d Ewald =-0.3711474E+01 0.749E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7984436E-03 (-0.2725404E+00) number of electron 559.9999997 magnetization augmentation part 35.1206134 magnetization free energy = -0.676547942037E+03 energy without entropy= -0.676547942037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5439035E-02 (-0.6582399E-02) number of electron 559.9999997 magnetization augmentation part 35.1321670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 1.0147 free energy = -0.676553381072E+03 energy without entropy= -0.676553381072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4008862E-03 (-0.1398955E-03) number of electron 559.9999997 magnetization augmentation part 35.1362368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 1.0397 1.9882 free energy = -0.676552980186E+03 energy without entropy= -0.676552980186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4276885E-04 (-0.8903355E-04) number of electron 559.9999997 magnetization augmentation part 35.1360709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 2.2319 1.0563 1.0563 free energy = -0.676552937417E+03 energy without entropy= -0.676552937417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.8175703E-06 (-0.1566469E-04) number of electron 559.9999997 magnetization augmentation part 35.1347580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.3798 0.8302 1.1363 1.1363 free energy = -0.676552938234E+03 energy without entropy= -0.676552938234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3671485E-05 (-0.2572692E-05) number of electron 559.9999997 magnetization augmentation part 35.1347580 magnetization free energy = -0.676552941906E+03 energy without entropy= -0.676552941906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5404 2 -35.5404 3 -35.1517 4 -35.1517 5 -35.0367 6 -35.0367 7 -35.0367 8 -35.0367 9 -39.1226 10 -39.1603 11 -39.0183 12 -39.0183 13 -39.0255 14 -39.0255 15 -39.0255 16 -39.0255 17 -95.1329 18 -95.1329 19 -95.1329 20 -95.1329 21 -94.8506 22 -94.8506 23 -94.8506 24 -94.8506 25 -93.8870 26 -93.8870 27 -93.3526 28 -93.3526 29 -93.1935 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13.65966 5.94932 2.92311 0.000666 0.016683 0.031088 22.69429 3.22212 2.46043 -0.006013 -0.000289 -0.012935 16.22693 3.22212 6.63675 0.006013 -0.000289 0.012935 6.26159 4.74699 6.76088 0.006013 0.000289 0.012935 12.72895 4.74699 2.58456 -0.006013 0.000289 -0.012935 13.19921 -0.00000 7.69381 -0.001513 -0.000000 0.007351 5.79134 -0.00000 1.65164 0.001513 -0.000000 -0.007351 12.24177 -0.00000 8.97467 -0.011587 -0.000000 -0.047665 6.74878 -0.00000 0.37077 0.011587 -0.000000 0.047665 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9464719445 eV energy without entropy= -688.9464719445 energy(sigma->0) = -688.94647194 d Force = 0.7592217E-02[ 0.509E-02, 0.101E-01] d Energy = 0.7920465E-02-0.328E-03 d Force =-0.3636186E+01[-0.366E+01,-0.361E+01] d Ewald =-0.1053515E+01-0.258E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007920 1 .order -0.007984 -0.010625 -0.005343 (g-gl).g = 0.359E-01 g.g = 0.412E-01 gl.gl = 0.334E-01 g(Force) = 0.398E-01 g(Stress)= 0.133E-02 ortho = 0.559E-03 gamma = 1.07319 trial = 0.25440 opt step = 0.56049 (harmonic = 0.51170) maximal distance =0.01537488 next E = -688.949575 (d E = -0.01102) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9074225E-02 (-0.3955011E+00) number of electron 560.0000001 magnetization augmentation part 35.1297156 magnetization free energy = -0.676543864009E+03 energy without entropy= -0.676543864009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7963075E-02 (-0.9609134E-02) number of electron 560.0000001 magnetization augmentation part 35.1435077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.0161 free energy = -0.676551827084E+03 energy without entropy= -0.676551827084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5531870E-03 (-0.2022550E-03) number of electron 560.0000001 magnetization augmentation part 35.1482563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 1.0380 2.0016 free energy = -0.676551273897E+03 energy without entropy= -0.676551273897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5076302E-04 (-0.1283630E-03) number of electron 560.0000001 magnetization augmentation part 35.1479939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 2.2344 1.0544 1.0544 free energy = -0.676551223134E+03 energy without entropy= -0.676551223134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.5004404E-06 (-0.2277188E-04) number of electron 560.0000001 magnetization augmentation part 35.1464194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.3810 0.8303 1.1358 1.1358 free energy = -0.676551223634E+03 energy without entropy= -0.676551223634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.5061680E-05 (-0.3850918E-05) number of electron 560.0000001 magnetization augmentation part 35.1464194 magnetization free energy = -0.676551228696E+03 energy without entropy= -0.676551228696E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5384 2 -35.5384 3 -35.1508 4 -35.1508 5 -35.0352 6 -35.0352 7 -35.0352 8 -35.0352 9 -39.1221 10 -39.1657 11 -39.0101 12 -39.0101 13 -39.0167 14 -39.0167 15 -39.0167 16 -39.0167 17 -95.1248 18 -95.1248 19 -95.1248 20 -95.1248 21 -94.8411 22 -94.8411 23 -94.8411 24 -94.8411 25 -93.8820 26 -93.8820 27 -93.3467 28 -93.3467 29 -93.1998 30 -93.1998 31 -93.1998 32 -93.1998 33 -74.3956 34 -74.3956 35 -74.3956 36 -74.3956 37 -74.6170 38 -74.6170 39 -74.6170 40 -74.6170 41 -74.5999 42 -74.5999 43 -74.5999 44 -74.5999 45 -74.7916 46 -74.7916 47 -74.7916 48 -74.7916 49 -74.5788 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6.76195 -0.019226 0.004442 -0.002137 12.72691 4.74598 2.58300 0.019226 0.004442 0.002137 13.19297 -0.00000 7.69073 0.065880 -0.000000 -0.009509 5.79392 -0.00000 1.65422 -0.065880 -0.000000 0.009509 12.23539 -0.00000 8.96985 -0.005937 -0.000000 0.016830 6.75150 -0.00000 0.37510 0.005937 -0.000000 -0.016830 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9491973250 eV energy without entropy= -688.9491973250 energy(sigma->0) = -688.94919733 d Force = 0.2599116E-02[-0.931E-03, 0.613E-02] d Energy = 0.2725381E-02-0.126E-03 d Force =-0.4446979E+01[-0.449E+01,-0.441E+01] d Ewald =-0.1338555E+01-0.311E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8780771E-03 (-0.2659975E+00) number of electron 560.0000003 magnetization augmentation part 35.1393495 magnetization free energy = -0.676552101712E+03 energy without entropy= -0.676552101712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5177362E-02 (-0.6030304E-02) number of electron 560.0000003 magnetization augmentation part 35.1452498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 0.8977 free energy = -0.676557279073E+03 energy without entropy= -0.676557279073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3320914E-03 (-0.1040747E-03) number of electron 560.0000003 magnetization augmentation part 35.1463517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 1.0392 1.8356 free energy = -0.676556946982E+03 energy without entropy= -0.676556946982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6831694E-04 (-0.8775054E-04) number of electron 560.0000003 magnetization augmentation part 35.1456336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.1510 0.9882 0.9882 free energy = -0.676556878665E+03 energy without entropy= -0.676556878665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9860400E-05 (-0.1520951E-04) number of electron 560.0000003 magnetization augmentation part 35.1454847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 2.3252 1.0855 1.0855 0.8233 free energy = -0.676556888525E+03 energy without entropy= -0.676556888525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.1679095E-05 (-0.3017718E-05) number of electron 560.0000003 magnetization augmentation part 35.1454847 magnetization free energy = -0.676556890204E+03 energy without entropy= -0.676556890204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5327 2 -35.5327 3 -35.1474 4 -35.1474 5 -35.0309 6 -35.0309 7 -35.0309 8 -35.0309 9 -39.1176 10 -39.1742 11 -39.0034 12 -39.0034 13 -39.0169 14 -39.0169 15 -39.0169 16 -39.0169 17 -95.1214 18 -95.1214 19 -95.1214 20 -95.1214 21 -94.8397 22 -94.8397 23 -94.8397 24 -94.8397 25 -93.8828 26 -93.8828 27 -93.3477 28 -93.3477 29 -93.1991 30 -93.1991 31 -93.1991 32 -93.1991 33 -74.3982 34 -74.3982 35 -74.3982 36 -74.3982 37 -74.6190 38 -74.6190 39 -74.6190 40 -74.6190 41 -74.5994 42 -74.5994 43 -74.5994 44 -74.5994 45 -74.7859 46 -74.7859 47 -74.7859 48 -74.7859 49 -74.5825 50 -74.5825 51 -74.5825 52 -74.5825 53 -74.4772 54 -74.4772 55 -74.4772 56 -74.4772 57 -74.6894 58 -74.6894 59 -74.6894 60 -74.6894 61 -74.1664 62 -74.1664 63 -74.1664 64 -74.1664 65 -75.1005 66 -75.1005 67 -74.7916 68 -74.7916 69 -75.0409 70 -75.0409 71 -75.0409 72 -75.0409 73 -74.8896 74 -74.8896 75 -74.8896 76 -74.8896 77 -75.2237 78 -75.2236 79 -75.2237 80 -75.2236 81 -75.1063 82 -75.1063 83 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0.044196 2.89493 -0.00000 8.79281 0.000949 0.000000 0.022686 16.09090 -0.00000 0.55158 -0.000949 0.000000 -0.022686 23.05571 4.89536 7.77097 -0.039590 0.007654 0.006150 15.85393 4.89536 1.32909 0.039590 0.007654 -0.006150 5.89203 3.07511 1.45126 0.039590 -0.007654 -0.006150 13.09380 3.07511 7.89314 -0.039590 -0.007654 0.006150 9.49292 -0.00000 4.67220 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51196 3.98524 4.73328 -0.000000 0.000000 -0.000000 14.47387 3.98524 4.61111 -0.000000 0.000000 -0.000000 19.73691 4.00750 2.13133 -0.030669 -0.096468 -0.030318 19.17273 4.00750 6.96873 0.030669 -0.096468 0.030318 9.21083 3.96297 7.09090 0.030669 0.096468 0.030318 9.77500 3.96297 2.25350 -0.030669 0.096468 -0.030318 21.35649 5.23078 4.69377 -0.007428 0.024254 0.016144 17.55315 5.23078 4.40630 0.007428 0.024254 -0.016144 7.59124 2.73969 4.52846 0.007428 -0.024254 -0.016144 11.39459 2.73969 4.81593 -0.007428 -0.024254 0.016144 17.05440 2.75514 9.28457 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3.84193 3.90566 -0.039836 0.040785 0.009826 20.74993 5.04030 6.02345 0.005080 0.006151 0.042494 18.15970 5.04030 3.07661 -0.005080 0.006151 -0.042494 8.19780 2.93018 3.19877 -0.005080 -0.006151 -0.042494 10.78803 2.93018 6.14562 0.005080 -0.006151 0.042494 20.91579 6.54317 4.10243 0.022825 0.066537 -0.036746 17.99385 6.54317 4.99763 -0.022825 0.066537 0.036746 8.03194 1.42730 5.11980 -0.022825 -0.066537 0.036746 10.95389 1.42730 4.22460 0.022825 -0.066537 -0.036746 20.37974 1.46454 8.82037 0.019948 -0.091118 -0.011858 18.52990 1.46454 0.27969 -0.019948 -0.091118 0.011858 8.56800 6.50594 0.40186 -0.019948 0.091118 0.011858 10.41783 6.50594 8.94254 0.019948 0.091118 -0.011858 21.32271 2.95611 1.19236 -0.036732 0.013614 0.044194 17.58693 2.95611 7.90770 0.036732 0.013614 -0.044194 7.62503 5.01436 8.02987 0.036732 -0.013614 -0.044194 11.36080 5.01436 1.31453 -0.036732 -0.013614 0.044194 22.84054 5.30295 4.82889 0.034463 0.054683 -0.020947 16.06910 5.30295 4.27118 -0.034463 0.054683 0.020947 6.10720 2.66753 4.39334 -0.034463 -0.054683 0.020947 12.87863 2.66753 4.95105 0.034463 -0.054683 -0.020947 3.40020 2.67936 0.07555 0.034331 -0.024739 0.006025 15.58564 2.67936 9.26885 -0.034331 -0.024739 -0.006025 25.54754 5.29111 9.14668 -0.034331 0.024739 -0.006025 13.36210 5.29111 -0.04662 0.034331 0.024739 0.006025 0.85253 -0.00000 1.88685 -0.079305 0.000000 0.044964 18.13330 -0.00000 7.45755 0.079305 0.000000 -0.044964 10.00298 -0.00000 6.64795 0.009406 0.000000 -0.030284 8.98285 -0.00000 2.69645 -0.009406 0.000000 0.030284 3.64311 2.68778 6.06717 -0.000373 -0.035632 0.055448 15.34272 2.68778 3.27722 0.000373 -0.035632 -0.055448 25.30462 5.28269 3.15506 0.000373 0.035632 -0.055448 13.60502 5.28269 5.94500 -0.000373 0.035632 0.055448 20.48015 5.81467 1.44391 0.025499 0.000947 -0.016934 18.42949 5.81467 7.65616 -0.025499 0.000947 0.016934 8.46759 2.15580 7.77832 -0.025499 -0.000947 0.016934 10.51824 2.15580 1.56607 0.025499 -0.000947 -0.016934 19.81640 2.16483 6.22057 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-0.000093 20.20138 1.69198 6.99924 -0.032541 0.002205 -0.025180 18.70825 1.69198 2.10082 0.032541 0.002205 0.025180 8.74635 6.27849 2.22299 0.032541 -0.002205 0.025180 10.23948 6.27849 7.12141 -0.032541 -0.002205 -0.025180 3.69139 2.02112 3.04728 0.011341 -0.010500 0.038442 15.29444 2.02112 6.29711 -0.011341 -0.010500 -0.038442 25.25635 5.94936 6.17495 -0.011341 0.010500 -0.038442 13.65329 5.94936 2.92511 0.011341 0.010500 0.038442 22.68869 3.22452 2.45964 0.028047 -0.003795 0.007833 16.22094 3.22452 6.64042 -0.028047 -0.003795 -0.007833 6.25904 4.74596 6.76259 -0.028047 0.003795 -0.007833 12.72679 4.74596 2.58181 0.028047 0.003795 0.007833 13.19035 -0.00000 7.68802 0.039916 0.000000 -0.006591 5.79548 -0.00000 1.65637 -0.039916 0.000000 0.006591 12.23149 -0.00000 8.96615 -0.008392 0.000000 0.023987 6.75434 -0.00000 0.37825 0.008392 0.000000 -0.023987 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9557790990 eV energy without entropy= -688.9557790990 energy(sigma->0) = -688.95577910 d Force = 0.6386290E-02[ 0.503E-02, 0.774E-02] d Energy = 0.6581774E-02-0.195E-03 d Force = 0.2470646E+01[ 0.246E+01, 0.248E+01] d Ewald = 0.3406629E+01-0.936E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006582 1 .order -0.006547 -0.007933 -0.005161 (g-gl).g = 0.312E-01 g.g = 0.277E-01 gl.gl = 0.412E-01 g(Force) = 0.268E-01 g(Stress)= 0.835E-03 ortho =-0.336E-02 gamma = 0.75814 trial = 0.31562 opt step = 0.90340 (harmonic = 0.90340) maximal distance =0.01760022 next E = -688.960550 (d E = -0.01135) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1322481E-01 (-0.9221352E+00) number of electron 560.0000009 magnetization augmentation part 35.1333784 magnetization free energy = -0.676543663717E+03 energy without entropy= -0.676543663717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1790549E-01 (-0.2091562E-01) number of electron 560.0000009 magnetization augmentation part 35.1448330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 0.8972 free energy = -0.676561569204E+03 energy without entropy= -0.676561569204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1159473E-02 (-0.3598836E-03) number of electron 560.0000009 magnetization augmentation part 35.1464537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 1.0392 1.8334 free energy = -0.676560409731E+03 energy without entropy= -0.676560409731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2507815E-03 (-0.3053462E-03) number of electron 560.0000009 magnetization augmentation part 35.1448817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.1475 0.9876 0.9876 free energy = -0.676560158949E+03 energy without entropy= -0.676560158949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2986322E-04 (-0.5337688E-04) number of electron 560.0000009 magnetization augmentation part 35.1446883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 2.3178 1.0831 1.0831 0.8244 free energy = -0.676560188813E+03 energy without entropy= -0.676560188813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3149122E-05 (-0.1044579E-04) number of electron 560.0000009 magnetization augmentation part 35.1445568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 2.3125 0.9938 0.9938 1.1019 1.1019 free energy = -0.676560191962E+03 energy without entropy= -0.676560191962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3002504E-05 (-0.9243777E-06) number of electron 560.0000009 magnetization augmentation part 35.1445568 magnetization free energy = -0.676560188959E+03 energy without entropy= -0.676560188959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5214 2 -35.5214 3 -35.1409 4 -35.1409 5 -35.0221 6 -35.0221 7 -35.0221 8 -35.0221 9 -39.1087 10 -39.1919 11 -38.9908 12 -38.9908 13 -39.0187 14 -39.0187 15 -39.0187 16 -39.0187 17 -95.1151 18 -95.1151 19 -95.1151 20 -95.1151 21 -94.8377 22 -94.8377 23 -94.8377 24 -94.8377 25 -93.8839 26 -93.8839 27 -93.3500 28 -93.3500 29 -93.1971 30 -93.1971 31 -93.1971 32 -93.1971 33 -74.4044 34 -74.4044 35 -74.4044 36 -74.4044 37 -74.6229 38 -74.6229 39 -74.6229 40 -74.6229 41 -74.5994 42 -74.5994 43 -74.5994 44 -74.5994 45 -74.7744 46 -74.7744 47 -74.7744 48 -74.7744 49 -74.5899 50 -74.5899 51 -74.5899 52 -74.5899 53 -74.4843 54 -74.4843 55 -74.4843 56 -74.4843 57 -74.6743 58 -74.6743 59 -74.6743 60 -74.6743 61 -74.1436 62 -74.1436 63 -74.1436 64 -74.1436 65 -75.1099 66 -75.1099 67 -74.7826 68 -74.7826 69 -75.0379 70 -75.0379 71 -75.0379 72 -75.0379 73 -74.8813 74 -74.8813 75 -74.8813 76 -74.8813 77 -75.2400 78 -75.2400 79 -75.2400 80 -75.2400 81 -75.0951 82 -75.0951 83 -75.0951 84 -75.0951 85 -74.9724 86 -74.9724 87 -38.5921 88 -38.5921 89 -39.0037 90 -39.0037 91 -37.9478 92 -37.9478 93 -38.8726 94 -38.8726 95 -38.1503 96 -38.1503 97 -38.1503 98 -38.1503 99 -38.4926 100 -38.4927 101 -38.4926 102 -38.4927 103 -38.3094 104 -38.3094 105 -38.3094 106 -38.3094 107 -38.5042 108 -38.5043 109 -38.5042 110 -38.5043 111 -38.9886 112 -38.9886 113 -38.9886 114 -38.9886 115 -38.6773 116 -38.6774 117 -38.6773 118 -38.6774 119 -38.6014 120 -38.6014 121 -38.6014 122 -38.6014 123 -38.4274 124 -38.4273 125 -38.4274 126 -38.4273 127 -38.5047 128 -38.5047 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----------------------------------------------------------------------------------------------- -.138E-09 -.525E-10 0.128E-09 -.229E-12 0.116E-12 0.284E-13 0.266E-14 -.444E-14 0.355E-14 -.876E-11 0.587E-11 -.202E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45556 -0.00000 3.92293 0.019825 -0.000000 -0.047868 5.52831 -0.00000 5.42043 -0.019825 -0.000000 0.047868 2.90121 -0.00000 8.79636 -0.004449 -0.000000 0.021835 16.08265 -0.00000 0.54700 0.004449 -0.000000 -0.021835 23.05024 4.89825 7.77050 -0.035131 0.006483 0.005872 15.85374 4.89825 1.33185 0.035131 0.006483 -0.005872 5.89368 3.07455 1.45235 0.035131 -0.006483 -0.005872 13.09018 3.07455 7.89101 -0.035131 -0.006483 0.005872 9.49193 -0.00000 4.67168 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51190 3.98640 4.73193 -0.000000 -0.000000 0.000000 14.47196 3.98640 4.61143 -0.000000 -0.000000 0.000000 19.73268 4.00770 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6.76377 -0.045165 0.002649 -0.018793 12.72657 4.74590 2.57959 0.045165 0.002649 0.018793 13.18548 -0.00000 7.68299 -0.008455 -0.000000 -0.001303 5.79839 -0.00000 1.66037 0.008455 -0.000000 0.001303 12.22422 -0.00000 8.95925 -0.012997 -0.000000 0.037602 6.75964 -0.00000 0.38411 0.012997 -0.000000 -0.037602 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9607155022 eV energy without entropy= -688.9607155022 energy(sigma->0) = -688.96071550 d Force = 0.4709621E-02[ 0.572E-04, 0.936E-02] d Energy = 0.4936403E-02-0.227E-03 d Force = 0.4531512E+01[ 0.449E+01, 0.458E+01] d Ewald = 0.6281269E+01-0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3877463E-02 (-0.2720332E+00) number of electron 560.0000014 magnetization augmentation part 35.1399695 magnetization free energy = -0.676564069425E+03 energy without entropy= -0.676564069425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5593391E-02 (-0.6486850E-02) number of electron 560.0000014 magnetization augmentation part 35.1426642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 free energy = -0.676569662816E+03 energy without entropy= -0.676569662816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3969633E-03 (-0.1194775E-03) number of electron 560.0000014 magnetization augmentation part 35.1402834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 1.0730 1.8775 free energy = -0.676569265853E+03 energy without entropy= -0.676569265853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7794394E-04 (-0.1043109E-03) number of electron 560.0000014 magnetization augmentation part 35.1386403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.2157 1.0145 1.0145 free energy = -0.676569187909E+03 energy without entropy= -0.676569187909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4322908E-05 (-0.1877610E-04) number of electron 560.0000014 magnetization augmentation part 35.1393452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.5333 1.1024 1.1024 0.8272 free energy = -0.676569192232E+03 energy without entropy= -0.676569192232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1089116E-05 (-0.3549254E-05) number of electron 560.0000014 magnetization augmentation part 35.1393452 magnetization free energy = -0.676569193321E+03 energy without entropy= -0.676569193321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5171 2 -35.5171 3 -35.1408 4 -35.1408 5 -35.0232 6 -35.0232 7 -35.0232 8 -35.0232 9 -39.1012 10 -39.1981 11 -39.0006 12 -39.0006 13 -39.0121 14 -39.0121 15 -39.0121 16 -39.0121 17 -95.1140 18 -95.1140 19 -95.1140 20 -95.1140 21 -94.8434 22 -94.8435 23 -94.8434 24 -94.8435 25 -93.8819 26 -93.8819 27 -93.3476 28 -93.3476 29 -93.1960 30 -93.1960 31 -93.1960 32 -93.1960 33 -74.3981 34 -74.3981 35 -74.3981 36 -74.3981 37 -74.6131 38 -74.6131 39 -74.6131 40 -74.6131 41 -74.5932 42 -74.5932 43 -74.5932 44 -74.5932 45 -74.7733 46 -74.7733 47 -74.7733 48 -74.7733 49 -74.5915 50 -74.5915 51 -74.5915 52 -74.5915 53 -74.4895 54 -74.4895 55 -74.4895 56 -74.4895 57 -74.6793 58 -74.6793 59 -74.6793 60 -74.6793 61 -74.1577 62 -74.1577 63 -74.1577 64 -74.1577 65 -75.1165 66 -75.1165 67 -74.7737 68 -74.7737 69 -75.0487 70 -75.0487 71 -75.0487 72 -75.0487 73 -74.8707 74 -74.8707 75 -74.8707 76 -74.8707 77 -75.2449 78 -75.2449 79 -75.2449 80 -75.2449 81 -75.0971 82 -75.0971 83 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0.050512 2.90451 -0.00000 8.79885 -0.006400 0.000000 0.019304 16.07886 -0.00000 0.54420 0.006400 0.000000 -0.019304 23.04762 4.90044 7.77046 -0.035796 0.007793 0.005066 15.85457 4.90044 1.33317 0.035796 0.007793 -0.005066 5.89516 3.07454 1.45288 0.035796 -0.007793 -0.005066 13.08821 3.07454 7.89018 -0.035796 -0.007793 0.005066 9.49168 -0.00000 4.67153 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51198 3.98749 4.73138 0.000000 0.000000 0.000000 14.47139 3.98749 4.61167 0.000000 0.000000 0.000000 19.73081 4.00746 2.13214 -0.013486 -0.046281 -0.038303 19.17138 4.00746 6.97149 0.013486 -0.046281 0.038303 9.21197 3.96751 7.09120 0.013486 0.046281 0.038303 9.77140 3.96751 2.25185 -0.013486 0.046281 -0.038303 21.35037 5.23581 4.69247 0.003028 0.040530 0.004446 17.55182 5.23581 4.41116 -0.003028 0.040530 -0.004446 7.59241 2.73917 4.53087 -0.003028 -0.040530 -0.004446 11.39096 2.73917 4.81218 0.003028 -0.040530 0.004446 17.04983 2.75597 9.27874 -0.033664 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3.90215 -0.031085 0.015016 0.036195 20.74305 5.04578 6.02198 0.012360 -0.001855 0.050286 18.15914 5.04578 3.08165 -0.012360 -0.001855 -0.050286 8.19973 2.92919 3.20136 -0.012360 0.001855 -0.050286 10.78364 2.92919 6.14169 0.012360 0.001855 0.050286 20.91106 6.54961 4.10271 0.018120 0.036066 -0.035919 17.99113 6.54961 5.00092 -0.018120 0.036066 0.035919 8.03172 1.42537 5.12063 -0.018120 -0.036066 0.035919 10.95165 1.42537 4.22242 0.018120 -0.036066 -0.035919 20.38181 1.46214 8.82816 -0.003855 -0.052426 -0.003537 18.52038 1.46214 0.27547 0.003855 -0.052426 0.003537 8.56097 6.51283 0.39518 0.003855 0.052426 0.003537 10.42240 6.51283 8.94787 -0.003855 0.052426 -0.003537 21.32516 2.96249 1.20309 -0.067928 -0.018526 0.034304 17.57703 2.96249 7.90054 0.067928 -0.018526 -0.034304 7.61762 5.01248 8.02025 0.067928 0.018526 -0.034304 11.36575 5.01248 1.32280 -0.067928 0.018526 0.034304 22.83479 5.30857 4.82748 0.029516 0.033915 -0.016419 16.06740 5.30857 4.27615 -0.029516 0.033915 0.016419 6.10799 2.66641 4.39587 -0.029516 -0.033915 0.016419 12.87538 2.66641 4.94719 0.029516 -0.033915 -0.016419 3.40276 2.68273 0.07568 0.028363 -0.034709 0.016603 15.58061 2.68273 9.26738 -0.028363 -0.034709 -0.016603 25.54002 5.29224 9.14766 -0.028363 0.034709 -0.016603 13.36217 5.29224 -0.04403 0.028363 0.034709 0.016603 0.83924 -0.00000 1.89934 -0.031035 0.000000 0.038941 18.14412 -0.00000 7.44371 0.031035 0.000000 -0.038941 9.99841 -0.00000 6.65032 -0.006946 0.000000 -0.085702 8.98495 -0.00000 2.69274 0.006946 0.000000 0.085702 3.64153 2.69346 6.06788 0.000726 -0.067994 0.065227 15.34184 2.69346 3.27517 -0.000726 -0.067994 -0.065227 25.30125 5.28152 3.15546 -0.000726 0.067994 -0.065227 13.60094 5.28152 5.94817 0.000726 0.067994 0.065227 20.47369 5.81764 1.44065 -0.041548 0.004816 0.028212 18.42850 5.81764 7.66298 0.041548 0.004816 -0.028212 8.46909 2.15734 7.78269 0.041548 -0.004816 -0.028212 10.51428 2.15734 1.56036 -0.041548 -0.004816 0.028212 19.81916 2.17261 6.22059 0.013932 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20.20414 1.69234 6.99397 -0.038766 0.005096 -0.009887 18.69805 1.69234 2.10966 0.038766 0.005096 0.009887 8.73863 6.28263 2.22937 0.038766 -0.005096 0.009887 10.24473 6.28263 7.11368 -0.038766 -0.005096 -0.009887 3.68879 2.02303 3.04871 0.016801 0.017130 0.043110 15.29457 2.02303 6.29435 -0.016801 0.017130 -0.043110 25.25398 5.95194 6.17464 -0.016801 -0.017130 -0.043110 13.64821 5.95194 2.92899 0.016801 -0.017130 0.043110 22.68680 3.22851 2.45892 0.017430 0.002149 0.007403 16.21539 3.22851 6.64471 -0.017430 0.002149 -0.007403 6.25598 4.74647 6.76442 -0.017430 -0.002149 -0.007403 12.72739 4.74647 2.57864 0.017430 -0.002149 0.007403 13.18317 -0.00000 7.68053 -0.005185 0.000000 -0.008722 5.80020 -0.00000 1.66253 0.005185 0.000000 0.008722 12.22055 -0.00000 8.95632 -0.013792 0.000000 -0.013355 6.76282 -0.00000 0.38673 0.013792 0.000000 0.013355 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9688300782 eV energy without entropy= -688.9688300782 energy(sigma->0) = -688.96883008 d Force = 0.7869354E-02[ 0.583E-02, 0.991E-02] d Energy = 0.8114576E-02-0.245E-03 d Force = 0.9172488E+01[ 0.915E+01, 0.920E+01] d Ewald = 0.8631034E+01 0.541E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008115 1 .order -0.008060 -0.010134 -0.005987 (g-gl).g = 0.350E-01 g.g = 0.408E-01 gl.gl = 0.277E-01 g(Force) = 0.401E-01 g(Stress)= 0.755E-03 ortho = 0.226E-03 gamma = 1.26319 trial = 0.24656 opt step = 0.54969 (harmonic = 0.60258) maximal distance =0.01263189 next E = -688.972611 (d E = -0.01190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2273860E-02 (-0.4111937E+00) number of electron 560.0000021 magnetization augmentation part 35.1340630 magnetization free energy = -0.676566918371E+03 energy without entropy= -0.676566918371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8478933E-02 (-0.9818801E-02) number of electron 560.0000021 magnetization augmentation part 35.1374272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.676575397304E+03 energy without entropy= -0.676575397304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5977441E-03 (-0.1776216E-03) number of electron 560.0000021 magnetization augmentation part 35.1344075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 1.0748 1.8788 free energy = -0.676574799560E+03 energy without entropy= -0.676574799560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1143784E-03 (-0.1519537E-03) number of electron 560.0000021 magnetization augmentation part 35.1323778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 2.2385 1.0240 1.0240 free energy = -0.676574685182E+03 energy without entropy= -0.676574685182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7284878E-05 (-0.2741223E-04) number of electron 560.0000021 magnetization augmentation part 35.1332424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.5341 0.8305 1.1068 1.1068 free energy = -0.676574692467E+03 energy without entropy= -0.676574692467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1288245E-05 (-0.4747209E-05) number of electron 560.0000021 magnetization augmentation part 35.1332424 magnetization free energy = -0.676574693755E+03 energy without entropy= -0.676574693755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5128 2 -35.5128 3 -35.1414 4 -35.1414 5 -35.0261 6 -35.0261 7 -35.0261 8 -35.0261 9 -39.0920 10 -39.2042 11 -39.0137 12 -39.0137 13 -39.0031 14 -39.0031 15 -39.0031 16 -39.0031 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 -94.8498 22 -94.8498 23 -94.8498 24 -94.8498 25 -93.8800 26 -93.8800 27 -93.3442 28 -93.3442 29 -93.1956 30 -93.1956 31 -93.1956 32 -93.1956 33 -74.3906 34 -74.3906 35 -74.3906 36 -74.3906 37 -74.6006 38 -74.6006 39 -74.6006 40 -74.6006 41 -74.5861 42 -74.5861 43 -74.5861 44 -74.5861 45 -74.7710 46 -74.7710 47 -74.7710 48 -74.7710 49 -74.5931 50 -74.5931 51 -74.5931 52 -74.5931 53 -74.4949 54 -74.4949 55 -74.4949 56 -74.4949 57 -74.6860 58 -74.6860 59 -74.6860 60 -74.6860 61 -74.1746 62 -74.1746 63 -74.1746 64 -74.1746 65 -75.1232 66 -75.1232 67 -74.7630 68 -74.7630 69 -75.0627 70 -75.0627 71 -75.0627 72 -75.0627 73 -74.8573 74 -74.8573 75 -74.8573 76 -74.8573 77 -75.2494 78 -75.2494 79 -75.2494 80 -75.2494 81 -75.1005 82 -75.1005 83 -75.1005 84 -75.1005 85 -74.9910 86 -74.9910 87 -38.6306 88 -38.6306 89 -39.0140 90 -39.0140 91 -37.9099 92 -37.9099 93 -38.8443 94 -38.8443 95 -38.2061 96 -38.2061 97 -38.2061 98 -38.2061 99 -38.5313 100 -38.5313 101 -38.5313 102 -38.5313 103 -38.2810 104 -38.2809 105 -38.2810 106 -38.2809 107 -38.4941 108 -38.4941 109 -38.4941 110 -38.4941 111 -39.0139 112 -39.0139 113 -39.0139 114 -39.0139 115 -38.6790 116 -38.6790 117 -38.6790 118 -38.6790 119 -38.6185 120 -38.6184 121 -38.6185 122 -38.6184 123 -38.4404 124 -38.4403 125 -38.4404 126 -38.4403 127 -38.5200 128 -38.5200 129 -38.6256 130 -38.6256 E-fermi : -0.1023 XC(G=0): -8.5587 alpha+bet : -7.7486 Fermi energy: -0.1022551299 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2304 2.00000 2 -28.2304 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7564 2.00000 6 -27.7564 2.00000 7 -27.7499 2.00000 8 -27.7498 2.00000 9 -23.5350 2.00000 10 -23.5260 2.00000 11 -23.4702 2.00000 12 -23.4672 2.00000 13 -23.2424 2.00000 14 -23.2371 2.00000 15 -23.1840 2.00000 16 -23.1797 2.00000 17 -20.0190 2.00000 18 -19.9935 2.00000 19 -19.9646 2.00000 20 -19.9440 2.00000 21 -19.8905 2.00000 22 -19.8754 2.00000 23 -19.8552 2.00000 24 -19.8454 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0.172E+02 0.711E+01 0.169E-20 -.241E+01 -.131E-02 0.992E-07 0.777E-03 0.125E+02 -.100E-06 -.795E+02 -.128E+02 0.147E-11 0.875E+02 0.341E+00 0.000E+00 -.808E+01 0.702E-03 -.914E-07 0.962E-03 -.125E+02 0.100E-06 0.795E+02 0.128E+02 -.658E-12 -.875E+02 -.341E+00 0.000E+00 0.808E+01 -.702E-03 0.914E-07 -.962E-03 ----------------------------------------------------------------------------------------------- -.183E-09 -.220E-09 0.134E-09 0.110E-12 -.275E-13 0.313E-12 -.284E-13 -.799E-14 -.888E-14 -.114E-11 0.140E-10 0.226E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45159 -0.00000 3.92324 0.024487 0.000000 -0.053771 5.53117 -0.00000 5.41944 -0.024487 0.000000 0.053771 2.90857 -0.00000 8.80191 -0.009191 0.000000 0.015893 16.07419 -0.00000 0.54077 0.009191 0.000000 -0.015893 23.04440 4.90312 7.77042 -0.036484 0.009159 0.004110 15.85559 4.90312 1.33478 0.036484 0.009159 -0.004110 5.89698 3.07453 1.45352 0.036484 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6.85718 0.025746 0.000000 -0.025724 2.19585 -0.00000 5.68028 0.023501 0.000000 0.006097 16.78691 -0.00000 3.66239 -0.023501 0.000000 -0.006097 23.47598 6.18766 1.02305 -0.006021 0.003432 0.003037 15.42401 6.18766 8.08215 0.006021 0.003432 -0.003037 5.46540 1.78999 8.20089 0.006021 -0.003432 -0.003037 13.51736 1.78999 1.14179 -0.006021 -0.003432 0.003037 20.46516 3.87650 8.53958 -0.019641 -0.071507 0.061710 18.43483 3.87650 0.56562 0.019641 -0.071507 -0.061710 8.47622 4.10115 0.68436 0.019641 0.071507 -0.061710 10.50654 4.10115 8.65832 -0.019641 0.071507 0.061710 20.96800 4.13420 3.78192 -0.001714 0.050199 0.087787 17.93200 4.13420 5.32328 0.001714 0.050199 -0.087787 7.97338 3.84345 5.44202 0.001714 -0.050199 -0.087787 11.00938 3.84345 3.90066 -0.001714 -0.050199 0.087787 20.74048 5.04849 6.02224 0.045601 0.011116 0.007162 18.15951 5.04849 3.08296 -0.045601 0.011116 -0.007162 8.20089 2.92916 3.20169 -0.045601 -0.011116 -0.007162 10.78187 2.92916 6.14098 0.045601 -0.011116 0.007162 20.90968 6.55354 4.10238 0.025952 0.007075 -0.022842 17.99031 6.55354 5.00282 -0.025952 0.007075 0.022842 8.03169 1.42411 5.12156 -0.025952 -0.007075 0.022842 10.95107 1.42411 4.22112 0.025952 -0.007075 -0.022842 20.38300 1.46028 8.83146 0.013719 0.008967 0.016519 18.51699 1.46028 0.27375 -0.013719 0.008967 -0.016519 8.55837 6.51737 0.39248 -0.013719 -0.008967 -0.016519 10.42439 6.51737 8.95019 0.013719 -0.008967 0.016519 21.32596 2.96552 1.20825 -0.047798 -0.043884 -0.012283 17.57403 2.96552 7.89695 0.047798 -0.043884 0.012283 7.61541 5.01213 8.01569 0.047798 0.043884 0.012283 11.36735 5.01213 1.32699 -0.047798 0.043884 -0.012283 22.83312 5.31187 4.82669 0.039798 0.024639 -0.011853 16.06687 5.31187 4.27851 -0.039798 0.024639 0.011853 6.10825 2.66578 4.39725 -0.039798 -0.024639 0.011853 12.87451 2.66578 4.94543 0.039798 -0.024639 -0.011853 3.40399 2.68412 0.07580 0.057527 -0.037849 0.025100 15.57877 2.68412 9.26687 -0.057527 -0.037849 -0.025100 25.53738 5.29353 9.14813 -0.057527 0.037849 -0.025100 13.36261 5.29353 -0.04293 0.057527 0.037849 0.025100 0.83360 -0.00000 1.90524 -0.069535 0.000000 0.018367 18.14916 -0.00000 7.43743 0.069535 0.000000 -0.018367 9.99663 -0.00000 6.65035 -0.008585 0.000000 -0.045241 8.98613 -0.00000 2.69233 0.008585 0.000000 0.045241 3.64106 2.69505 6.06940 -0.017696 -0.012156 0.013743 15.34170 2.69505 3.27328 0.017696 -0.012156 -0.013743 25.30032 5.28260 3.15454 0.017696 0.012156 -0.013743 13.59967 5.28260 5.95066 -0.017696 0.012156 0.013743 20.47108 5.81954 1.43948 -0.039967 0.001146 0.023987 18.42891 5.81954 7.66572 0.039967 0.001146 -0.023987 8.47030 2.15811 7.78445 0.039967 -0.001146 -0.023987 10.51246 2.15811 1.55822 -0.039967 -0.001146 0.023987 19.82099 2.17599 6.21953 0.008345 -0.058042 -0.004531 19.07900 2.17599 2.88567 -0.008345 -0.058042 0.004531 9.12038 5.80166 3.00441 -0.008345 0.058042 0.004531 9.86238 5.80166 6.33827 0.008345 0.058042 -0.004531 3.60835 3.00352 3.16411 0.035387 -0.026084 0.009963 15.37441 3.00352 6.17856 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15.29484 2.02439 6.29283 -0.017419 -0.006462 -0.038398 25.25345 5.95326 6.17410 -0.017419 0.006462 -0.038398 13.64654 5.95326 2.93110 0.017419 0.006462 0.038398 22.68701 3.23049 2.45873 -0.016834 0.007913 -0.006674 16.21298 3.23049 6.64647 0.016834 0.007913 0.006674 6.25437 4.74716 6.76521 0.016834 -0.007913 0.006674 12.72839 4.74716 2.57747 -0.016834 -0.007913 -0.006674 13.18032 -0.00000 7.67750 -0.001128 0.000000 -0.017889 5.80244 -0.00000 1.66518 0.001128 0.000000 0.017889 12.21603 -0.00000 8.95272 -0.014719 0.000000 -0.075167 6.76673 -0.00000 0.38995 0.014719 0.000000 0.075167 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9731855514 eV energy without entropy= -688.9731855514 energy(sigma->0) = -688.97318555 d Force = 0.4123663E-02[ 0.108E-02, 0.717E-02] d Energy = 0.4355473E-02-0.232E-03 d Force = 0.1121158E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1055034E+02 0.661E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6475850E-04 (-0.1496611E-01) number of electron 560.0000022 magnetization augmentation part 35.1322809 magnetization free energy = -0.676574757225E+03 energy without entropy= -0.676574757225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3137507E-03 (-0.3633335E-03) number of electron 560.0000022 magnetization augmentation part 35.1328964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 0.9397 free energy = -0.676575070976E+03 energy without entropy= -0.676575070976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2063359E-04 (-0.6644892E-05) number of electron 560.0000022 magnetization augmentation part 35.1323579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 1.0642 1.8979 free energy = -0.676575050342E+03 energy without entropy= -0.676575050342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3877838E-05 (-0.5259782E-05) number of electron 560.0000022 magnetization augmentation part 35.1323579 magnetization free energy = -0.676575046465E+03 energy without entropy= -0.676575046465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5121 2 -35.5121 3 -35.1418 4 -35.1418 5 -35.0270 6 -35.0270 7 -35.0270 8 -35.0270 9 -39.0895 10 -39.2054 11 -39.0164 12 -39.0164 13 -39.0011 14 -39.0011 15 -39.0011 16 -39.0011 17 -95.1118 18 -95.1118 19 -95.1118 20 -95.1118 21 -94.8509 22 -94.8509 23 -94.8509 24 -94.8509 25 -93.8800 26 -93.8800 27 -93.3439 28 -93.3439 29 -93.1957 30 -93.1957 31 -93.1957 32 -93.1957 33 -74.3904 34 -74.3904 35 -74.3904 36 -74.3904 37 -74.5978 38 -74.5978 39 -74.5978 40 -74.5978 41 -74.5856 42 -74.5856 43 -74.5856 44 -74.5856 45 -74.7686 46 -74.7686 47 -74.7686 48 -74.7686 49 -74.5937 50 -74.5937 51 -74.5937 52 -74.5937 53 -74.4949 54 -74.4949 55 -74.4949 56 -74.4949 57 -74.6874 58 -74.6874 59 -74.6874 60 -74.6874 61 -74.1770 62 -74.1770 63 -74.1770 64 -74.1770 65 -75.1253 66 -75.1253 67 -74.7609 68 -74.7609 69 -75.0657 70 -75.0657 71 -75.0657 72 -75.0657 73 -74.8538 74 -74.8538 75 -74.8538 76 -74.8538 77 -75.2508 78 -75.2508 79 -75.2508 80 -75.2508 81 -75.1015 82 -75.1015 83 -75.1015 84 -75.1015 85 -74.9912 86 -74.9912 87 -38.6343 88 -38.6343 89 -39.0165 90 -39.0165 91 -37.9054 92 -37.9054 93 -38.8410 94 -38.8410 95 -38.2125 96 -38.2125 97 -38.2125 98 -38.2125 99 -38.5355 100 -38.5355 101 -38.5355 102 -38.5355 103 -38.2775 104 -38.2775 105 -38.2775 106 -38.2775 107 -38.4920 108 -38.4920 109 -38.4920 110 -38.4920 111 -39.0170 112 -39.0170 113 -39.0170 114 -39.0170 115 -38.6787 116 -38.6787 117 -38.6787 118 -38.6787 119 -38.6207 120 -38.6207 121 -38.6207 122 -38.6207 123 -38.4423 124 -38.4423 125 -38.4423 126 -38.4423 127 -38.5216 128 -38.5216 129 -38.6233 130 -38.6233 E-fermi : -0.1031 XC(G=0): -8.5588 alpha+bet : -7.7485 Fermi energy: -0.1031486038 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2296 2.00000 2 -28.2296 2.00000 3 -27.8759 2.00000 4 -27.8759 2.00000 5 -27.7573 2.00000 6 -27.7573 2.00000 7 -27.7508 2.00000 8 -27.7507 2.00000 9 -23.5317 2.00000 10 -23.5227 2.00000 11 -23.4670 2.00000 12 -23.4639 2.00000 13 -23.2403 2.00000 14 -23.2350 2.00000 15 -23.1821 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3.90037 0.004210 -0.062349 0.098156 20.74000 5.04900 6.02229 0.052195 0.013103 -0.000920 18.15958 5.04900 3.08321 -0.052195 0.013103 0.000920 8.20111 2.92916 3.20176 -0.052195 -0.013103 0.000920 10.78153 2.92916 6.14085 0.052195 -0.013103 -0.000920 20.90942 6.55429 4.10232 0.027752 0.000792 -0.019774 17.99015 6.55429 5.00318 -0.027752 0.000792 0.019774 8.03168 1.42387 5.12173 -0.027752 -0.000792 0.019774 10.95096 1.42387 4.22087 0.027752 -0.000792 -0.019774 20.38323 1.45993 8.83208 0.016116 0.021287 0.018993 18.51634 1.45993 0.27342 -0.016116 0.021287 -0.018993 8.55788 6.51823 0.39197 -0.016116 -0.021287 -0.018993 10.42477 6.51823 8.95063 0.016116 -0.021287 0.018993 21.32612 2.96610 1.20923 -0.044839 -0.049621 -0.022000 17.57345 2.96610 7.89627 0.044839 -0.049621 0.022000 7.61499 5.01206 8.01482 0.044839 0.049621 0.022000 11.36765 5.01206 1.32778 -0.044839 0.049621 -0.022000 22.83281 5.31249 4.82654 0.042446 0.022364 -0.010466 16.06676 5.31249 4.27896 -0.042446 0.022364 0.010466 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9733138223 eV energy without entropy= -688.9733138223 energy(sigma->0) = -688.97331382 d Force = 0.8004309E-04[-0.452E-04, 0.205E-03] d Energy = 0.1282709E-03-0.482E-04 d Force = 0.2125297E+01[ 0.212E+01, 0.213E+01] d Ewald = 0.1999932E+01 0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9609746E-03 (-0.1967500E+00) number of electron 560.0000025 magnetization augmentation part 35.1295311 magnetization free energy = -0.676576011317E+03 energy without entropy= -0.676576011317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3971478E-02 (-0.4696393E-02) number of electron 560.0000025 magnetization augmentation part 35.1331836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 1.0148 free energy = -0.676579982795E+03 energy without entropy= -0.676579982795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3427621E-03 (-0.9479397E-04) number of electron 560.0000025 magnetization augmentation part 35.1325133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 1.0413 1.8943 free energy = -0.676579640033E+03 energy without entropy= -0.676579640033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5952349E-04 (-0.6346342E-04) number of electron 560.0000025 magnetization augmentation part 35.1318635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.2317 1.0092 1.0092 free energy = -0.676579580510E+03 energy without entropy= -0.676579580510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5126756E-05 (-0.1008393E-04) number of electron 560.0000025 magnetization augmentation part 35.1322004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.3498 1.0981 1.0981 0.8729 free energy = -0.676579585636E+03 energy without entropy= -0.676579585636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3527311E-06 (-0.1818718E-05) number of electron 560.0000025 magnetization augmentation part 35.1322004 magnetization free energy = -0.676579585284E+03 energy without entropy= -0.676579585284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5026 2 -35.5026 3 -35.1357 4 -35.1357 5 -35.0246 6 -35.0246 7 -35.0246 8 -35.0246 9 -39.0851 10 -39.2098 11 -39.0135 12 -39.0135 13 -39.0087 14 -39.0087 15 -39.0087 16 -39.0087 17 -95.1100 18 -95.1100 19 -95.1100 20 -95.1100 21 -94.8555 22 -94.8556 23 -94.8555 24 -94.8556 25 -93.8718 26 -93.8718 27 -93.3394 28 -93.3394 29 -93.1938 30 -93.1938 31 -93.1938 32 -93.1938 33 -74.4100 34 -74.4100 35 -74.4100 36 -74.4100 37 -74.6062 38 -74.6062 39 -74.6062 40 -74.6062 41 -74.5873 42 -74.5872 43 -74.5873 44 -74.5872 45 -74.7692 46 -74.7692 47 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1.78919 1.14276 -0.008390 -0.001226 0.001748 20.46662 3.87628 8.54093 -0.030097 -0.050266 0.033457 18.43589 3.87628 0.56544 0.030097 -0.050266 -0.033457 8.47689 4.10326 0.68305 0.030097 0.050266 -0.033457 10.50763 4.10326 8.65855 -0.030097 0.050266 0.033457 20.96826 4.13625 3.78304 -0.015798 0.029428 0.059793 17.93425 4.13625 5.32333 0.015798 0.029428 -0.059793 7.97525 3.84330 5.44095 0.015798 -0.029428 -0.059793 11.00927 3.84330 3.90066 -0.015798 -0.029428 0.059793 20.74147 5.05075 6.02220 0.040041 0.014564 0.010782 18.16104 5.05075 3.08417 -0.040041 0.014564 -0.010782 8.20205 2.92879 3.20178 -0.040041 -0.014564 -0.010782 10.78247 2.92879 6.13982 0.040041 -0.014564 0.010782 20.91128 6.55660 4.10181 0.015794 -0.011636 -0.013403 17.99123 6.55660 5.00456 -0.015794 -0.011636 0.013403 8.03224 1.42295 5.12218 -0.015794 0.011636 0.013403 10.95229 1.42295 4.21942 0.015794 0.011636 -0.013403 20.38669 1.45894 8.83393 0.013342 0.046593 0.020761 18.51582 1.45894 0.27244 -0.013342 0.046593 -0.020761 8.55682 6.52061 0.39006 -0.013342 -0.046593 -0.020761 10.42770 6.52061 8.95155 0.013342 -0.046593 0.020761 21.32828 2.96720 1.21275 -0.041616 -0.049890 -0.029737 17.57423 2.96720 7.89362 0.041616 -0.049890 0.029737 7.61524 5.01234 8.01124 0.041616 0.049890 0.029737 11.36928 5.01234 1.33036 -0.041616 0.049890 -0.029737 22.83492 5.31477 4.82583 -0.023680 0.012163 -0.015224 16.06759 5.31477 4.28054 0.023680 0.012163 0.015224 6.10859 2.66477 4.39816 0.023680 -0.012163 0.015224 12.87593 2.66477 4.94344 -0.023680 -0.012163 -0.015224 3.40640 2.68458 0.07640 -0.027353 -0.022083 0.024659 15.57812 2.68458 9.26520 0.027353 -0.022083 -0.024659 25.53712 5.29497 9.14758 0.027353 0.022083 -0.024659 13.36539 5.29497 -0.04121 -0.027353 0.022083 0.024659 0.82772 -0.00000 1.91029 -0.078317 0.000000 -0.008685 18.15680 -0.00000 7.43131 0.078317 0.000000 0.008685 9.99622 -0.00000 6.64918 0.025800 0.000000 -0.030857 8.98831 -0.00000 2.69243 -0.025800 0.000000 0.030857 3.64089 2.69627 6.07003 -0.027102 0.031020 -0.017492 15.34363 2.69627 3.27157 0.027102 0.031020 0.017492 25.30263 5.28328 3.15396 0.027102 -0.031020 0.017492 13.59988 5.28328 5.95241 -0.027102 -0.031020 -0.017492 20.47047 5.82088 1.43922 -0.002032 -0.011010 -0.007428 18.43204 5.82088 7.66715 0.002032 -0.011010 0.007428 8.47305 2.15866 7.78477 0.002032 0.011010 0.007428 10.51147 2.15866 1.55683 -0.002032 0.011010 -0.007428 19.82496 2.17780 6.21843 -0.019985 -0.033502 -0.010821 19.07755 2.17780 2.88794 0.019985 -0.033502 0.010821 9.11855 5.80175 3.00556 0.019985 0.033502 0.010821 9.86597 5.80175 6.33605 -0.019985 0.033502 -0.010821 3.60934 3.00388 3.16348 0.016172 0.018350 0.008975 15.37519 3.00388 6.17812 -0.016172 0.018350 -0.008975 25.33418 4.97567 6.06051 -0.016172 -0.018350 -0.008975 13.56833 4.97567 3.04586 0.016172 -0.018350 0.008975 12.23197 -0.00000 7.96626 0.044235 0.000000 0.011533 6.75255 -0.00000 1.37534 -0.044235 0.000000 -0.011533 1.79631 -0.00000 2.08794 -0.035886 0.000000 -0.036731 17.18821 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0.018393 20.68853 6.26927 2.29158 -0.019481 -0.013337 0.038096 18.21398 6.26927 6.81479 0.019481 -0.013337 -0.038096 8.25499 1.71028 6.93240 0.019481 0.013337 -0.038096 10.72954 1.71028 2.40920 -0.019481 0.013337 0.038096 20.45665 2.08264 5.48265 0.039081 0.029385 -0.025091 18.44586 2.08264 3.62372 -0.039081 0.029385 0.025091 8.48686 5.89691 3.74134 -0.039081 -0.029385 0.025091 10.49766 5.89691 5.60026 0.039081 -0.029385 -0.025091 20.20824 1.69308 6.98919 -0.036727 -0.002059 0.001593 18.69427 1.69308 2.11718 0.036727 -0.002059 -0.001593 8.73528 6.28647 2.23479 0.036727 0.002059 -0.001593 10.24924 6.28647 7.10681 -0.036727 0.002059 0.001593 3.68792 2.02529 3.05108 0.018618 -0.038875 0.031272 15.29660 2.02529 6.29052 -0.018618 -0.038875 -0.031272 25.25560 5.95426 6.17291 -0.018618 0.038875 -0.031272 13.64691 5.95426 2.93346 0.018618 0.038875 0.031272 22.68932 3.23216 2.45870 0.002083 -0.002961 0.004205 16.21319 3.23216 6.64767 -0.002083 -0.002961 -0.004205 6.25419 4.74738 6.76528 -0.002083 0.002961 -0.004205 12.73033 4.74738 2.57632 0.002083 0.002961 0.004205 13.17950 -0.00000 7.67392 0.018570 0.000000 -0.021259 5.80502 -0.00000 1.66768 -0.018570 0.000000 0.021259 12.21347 -0.00000 8.94743 -0.008250 0.000000 -0.005611 6.77105 -0.00000 0.39417 0.008250 0.000000 0.005611 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9784606254 eV energy without entropy= -688.9784606254 energy(sigma->0) = -688.97846063 d Force = 0.4798077E-02[ 0.283E-02, 0.677E-02] d Energy = 0.5146803E-02-0.349E-03 d Force = 0.4511447E+01[ 0.450E+01, 0.452E+01] d Ewald = 0.4908966E+01-0.398E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005147 1 .order -0.005062 -0.007117 -0.003007 (g-gl).g = 0.259E-01 g.g = 0.226E-01 gl.gl = 0.408E-01 g(Force) = 0.217E-01 g(Stress)= 0.896E-03 ortho =-0.460E-03 gamma = 0.63465 trial = 0.31872 opt step = 0.51309 (harmonic = 0.55183) maximal distance =0.00875484 next E = -688.979397 (d E = -0.00608) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6284437E-03 (-0.7323675E-01) number of electron 560.0000027 magnetization augmentation part 35.1305641 magnetization free energy = -0.676578957193E+03 energy without entropy= -0.676578957193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1486681E-02 (-0.1752062E-02) number of electron 560.0000027 magnetization augmentation part 35.1327377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 1.0214 free energy = -0.676580443874E+03 energy without entropy= -0.676580443874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1278964E-03 (-0.3526353E-04) number of electron 560.0000027 magnetization augmentation part 35.1323960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 1.0409 1.9013 free energy = -0.676580315977E+03 energy without entropy= -0.676580315977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2330529E-04 (-0.2308994E-04) number of electron 560.0000027 magnetization augmentation part 35.1320163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.2415 1.0070 1.0070 free energy = -0.676580292672E+03 energy without entropy= -0.676580292672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2061170E-05 (-0.3751324E-05) number of electron 560.0000027 magnetization augmentation part 35.1320163 magnetization free energy = -0.676580294733E+03 energy without entropy= -0.676580294733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4961 2 -35.4961 3 -35.1314 4 -35.1314 5 -35.0228 6 -35.0228 7 -35.0228 8 -35.0228 9 -39.0830 10 -39.2126 11 -39.0111 12 -39.0111 13 -39.0140 14 -39.0140 15 -39.0140 16 -39.0140 17 -95.1093 18 -95.1093 19 -95.1093 20 -95.1093 21 -94.8587 22 -94.8587 23 -94.8587 24 -94.8587 25 -93.8662 26 -93.8662 27 -93.3365 28 -93.3365 29 -93.1923 30 -93.1923 31 -93.1923 32 -93.1923 33 -74.4237 34 -74.4237 35 -74.4237 36 -74.4237 37 -74.6120 38 -74.6120 39 -74.6120 40 -74.6120 41 -74.5896 42 -74.5896 43 -74.5896 44 -74.5896 45 -74.7684 46 -74.7684 47 -74.7684 48 -74.7684 49 -74.5928 50 -74.5928 51 -74.5928 52 -74.5928 53 -74.5047 54 -74.5047 55 -74.5047 56 -74.5047 57 -74.6594 58 -74.6594 59 -74.6594 60 -74.6594 61 -74.1625 62 -74.1625 63 -74.1625 64 -74.1625 65 -75.1322 66 -75.1322 67 -74.7626 68 -74.7626 69 -75.0691 70 -75.0691 71 -75.0691 72 -75.0691 73 -74.8483 74 -74.8483 75 -74.8483 76 -74.8483 77 -75.2672 78 -75.2672 79 -75.2672 80 -75.2672 81 -75.0949 82 -75.0949 83 -75.0949 84 -75.0949 85 -75.0048 86 -75.0048 87 -38.6482 88 -38.6482 89 -39.0281 90 -39.0281 91 -37.8933 92 -37.8933 93 -38.8523 94 -38.8523 95 -38.2307 96 -38.2307 97 -38.2307 98 -38.2307 99 -38.5491 100 -38.5492 101 -38.5491 102 -38.5492 103 -38.2493 104 -38.2493 105 -38.2493 106 -38.2493 107 -38.4949 108 -38.4949 109 -38.4949 110 -38.4949 111 -39.0361 112 -39.0361 113 -39.0361 114 -39.0361 115 -38.7154 116 -38.7154 117 -38.7154 118 -38.7154 119 -38.6258 120 -38.6258 121 -38.6258 122 -38.6258 123 -38.4243 124 -38.4243 125 -38.4243 126 -38.4243 127 -38.5370 128 -38.5370 129 -38.6681 130 -38.6681 E-fermi : -0.0999 XC(G=0): -8.5596 alpha+bet : -7.7493 Fermi energy: -0.0999404810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2140 2.00000 2 -28.2140 2.00000 3 -27.8656 2.00000 4 -27.8656 2.00000 5 -27.7532 2.00000 6 -27.7532 2.00000 7 -27.7468 2.00000 8 -27.7467 2.00000 9 -23.5264 2.00000 10 -23.5174 2.00000 11 -23.4608 2.00000 12 -23.4576 2.00000 13 -23.2407 2.00000 14 -23.2354 2.00000 15 -23.1822 2.00000 16 -23.1778 2.00000 17 -20.0431 2.00000 18 -20.0171 2.00000 19 -19.9914 2.00000 20 -19.9687 2.00000 21 -19.8919 2.00000 22 -19.8783 2.00000 23 -19.8636 2.00000 24 -19.8549 2.00000 25 -19.7896 2.00000 26 -19.7858 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5.29569 -0.04029 -0.081553 0.012078 0.023389 0.82479 -0.00000 1.91268 -0.079969 -0.000000 -0.022653 18.16087 -0.00000 7.42831 0.079969 -0.000000 0.022653 9.99617 -0.00000 6.64846 0.046686 -0.000000 -0.026870 8.98950 -0.00000 2.69254 -0.046686 -0.000000 0.026870 3.64084 2.69683 6.07024 -0.031002 0.051092 -0.030539 15.34483 2.69683 3.27075 0.031002 0.051092 0.030539 25.30415 5.28356 3.15371 0.031002 -0.051092 0.030539 13.60016 5.28356 5.95319 -0.031002 -0.051092 -0.030539 20.47040 5.82148 1.43919 0.020568 -0.017867 -0.025655 18.43390 5.82148 7.66771 -0.020568 -0.017867 0.025655 8.47458 2.15891 7.78476 -0.020568 0.017867 0.025655 10.51108 2.15891 1.55623 0.020568 0.017867 -0.025655 19.82717 2.17851 6.21788 -0.036383 -0.015866 -0.022239 19.07713 2.17851 2.88902 0.036383 -0.015866 0.022239 9.11782 5.80188 3.00606 0.036383 0.015866 0.022239 9.86785 5.80188 6.33493 -0.036383 0.015866 -0.022239 3.60996 3.00398 3.16316 -0.000062 0.043428 0.005063 15.37571 3.00398 6.17783 0.000062 0.043428 -0.005063 25.33503 4.97641 6.06078 0.000062 -0.043428 -0.005063 13.56927 4.97641 3.04612 -0.000062 -0.043428 0.005063 12.23214 -0.00000 7.96462 0.030838 -0.000000 -0.037556 6.75353 -0.00000 1.37638 -0.030838 -0.000000 0.037556 1.79317 -0.00000 2.08998 -0.026076 -0.000000 -0.034456 17.19249 -0.00000 7.25101 0.026076 -0.000000 0.034456 0.39133 -0.00000 2.78169 -0.015918 -0.000000 0.054479 18.59433 -0.00000 6.55930 0.015918 -0.000000 -0.054479 10.91089 -0.00000 7.05766 -0.062878 -0.000000 -0.011935 8.07478 -0.00000 2.28334 0.062878 -0.000000 0.011935 9.39924 -0.00000 7.41648 0.018068 -0.000000 -0.053527 9.58642 -0.00000 1.92451 -0.018068 -0.000000 0.053527 4.24167 2.37688 6.80893 0.033690 0.006875 0.061775 14.74400 2.37688 2.53206 -0.033690 0.006875 -0.061775 24.70332 5.60351 2.41502 -0.033690 -0.006875 -0.061775 14.20098 5.60351 6.69188 0.033690 -0.006875 0.061775 3.09229 1.91484 5.80720 -0.018928 -0.053749 0.023176 15.89337 1.91484 3.53379 0.018928 -0.053749 -0.023176 25.85269 6.06555 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15.29765 2.02568 6.28929 -0.019287 -0.056071 -0.027508 25.25696 5.95472 6.17225 -0.019287 0.056071 -0.027508 13.64734 5.95472 2.93466 0.019287 0.056071 0.027508 22.69071 3.23296 2.45871 0.017786 -0.010307 0.012536 16.21359 3.23296 6.64819 -0.017786 -0.010307 -0.012536 6.25428 4.74744 6.76524 -0.017786 0.010307 -0.012536 12.73139 4.74744 2.57576 0.017786 0.010307 0.012536 13.17933 -0.00000 7.67209 0.030217 -0.000000 -0.022310 5.80633 -0.00000 1.66890 -0.030217 -0.000000 0.022310 12.21244 -0.00000 8.94463 -0.004241 -0.000000 0.044150 6.77323 -0.00000 0.39636 0.004241 -0.000000 -0.044150 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9795284983 eV energy without entropy= -688.9795284983 energy(sigma->0) = -688.97952850 d Force = 0.9837796E-03[ 0.242E-03, 0.173E-02] d Energy = 0.1067873E-02-0.841E-04 d Force = 0.2741528E+01[ 0.274E+01, 0.275E+01] d Ewald = 0.2985341E+01-0.244E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1565473E-02 (-0.2174588E+00) number of electron 560.0000028 magnetization augmentation part 35.1291676 magnetization free energy = -0.676581858145E+03 energy without entropy= -0.676581858145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4017151E-02 (-0.4958809E-02) number of electron 560.0000028 magnetization augmentation part 35.1333634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 0.9543 free energy = -0.676585875296E+03 energy without entropy= -0.676585875296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3185340E-03 (-0.1142102E-03) number of electron 560.0000028 magnetization augmentation part 35.1349768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 1.0537 1.7169 free energy = -0.676585556762E+03 energy without entropy= -0.676585556762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4593083E-04 (-0.7289553E-04) number of electron 560.0000028 magnetization augmentation part 35.1348385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.1271 1.0153 1.0153 free energy = -0.676585510831E+03 energy without entropy= -0.676585510831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.3458103E-05 (-0.1170350E-04) number of electron 560.0000028 magnetization augmentation part 35.1345496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 2.3544 1.0950 1.0950 0.8130 free energy = -0.676585514289E+03 energy without entropy= -0.676585514289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3076108E-05 (-0.1990565E-05) number of electron 560.0000028 magnetization augmentation part 35.1345496 magnetization free energy = -0.676585517366E+03 energy without entropy= -0.676585517366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4908 2 -35.4908 3 -35.1318 4 -35.1318 5 -35.0234 6 -35.0234 7 -35.0234 8 -35.0234 9 -39.0795 10 -39.2210 11 -39.0119 12 -39.0119 13 -39.0116 14 -39.0116 15 -39.0116 16 -39.0116 17 -95.1027 18 -95.1027 19 -95.1027 20 -95.1027 21 -94.8570 22 -94.8570 23 -94.8570 24 -94.8570 25 -93.8661 26 -93.8661 27 -93.3356 28 -93.3356 29 -93.1954 30 -93.1954 31 -93.1954 32 -93.1954 33 -74.4170 34 -74.4170 35 -74.4170 36 -74.4170 37 -74.6005 38 -74.6005 39 -74.6005 40 -74.6005 41 -74.5806 42 -74.5806 43 -74.5806 44 -74.5806 45 -74.7653 46 -74.7653 47 -74.7653 48 -74.7653 49 -74.5930 50 -74.5931 51 -74.5930 52 -74.5931 53 -74.4988 54 -74.4988 55 -74.4988 56 -74.4988 57 -74.6612 58 -74.6611 59 -74.6612 60 -74.6611 61 -74.1725 62 -74.1725 63 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2.00000 252 -1.0994 2.00000 253 -1.0807 2.00000 254 -1.0623 2.00000 255 -1.0621 2.00000 256 -1.0491 2.00000 257 -1.0229 2.00000 258 -1.0204 2.00000 259 -1.0105 2.00000 260 -1.0072 2.00000 261 -0.9735 2.00000 262 -0.9497 2.00000 263 -0.9477 2.00000 264 -0.9463 2.00000 265 -0.9394 2.00000 266 -0.9336 2.00000 267 -0.8882 2.00000 268 -0.8634 2.00000 269 -0.8485 2.00000 270 -0.8450 2.00000 271 -0.8028 2.00000 272 -0.7856 2.00000 273 -0.7840 2.00000 274 -0.7835 2.00000 275 -0.7094 2.00000 276 -0.7021 2.00000 277 -0.6950 2.00000 278 -0.6771 2.00000 279 -0.4518 2.00000 280 -0.4450 2.00000 281 4.4879 0.00000 282 5.6299 0.00000 283 5.8146 0.00000 284 6.1262 0.00000 285 6.2413 0.00000 286 6.4111 0.00000 287 6.4783 0.00000 288 6.5118 0.00000 289 6.6398 0.00000 290 6.7485 0.00000 291 6.8528 0.00000 292 6.9435 0.00000 293 6.9929 0.00000 294 7.0443 0.00000 295 7.1475 0.00000 296 7.1712 0.00000 297 7.1815 0.00000 298 7.2837 0.00000 299 7.3627 0.00000 300 7.4717 0.00000 301 7.5128 0.00000 302 7.5292 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-0.00000 8.94157 0.007365 -0.000000 0.060744 6.77626 -0.00000 0.39963 -0.007365 -0.000000 -0.060744 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9862300085 eV energy without entropy= -688.9862300085 energy(sigma->0) = -688.98623001 d Force = 0.6485609E-02[ 0.505E-02, 0.792E-02] d Energy = 0.6701510E-02-0.216E-03 d Force = 0.5399485E+00[ 0.543E+00, 0.537E+00] d Ewald = 0.1362664E+01-0.823E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006702 1 .order -0.006678 -0.008138 -0.005218 (g-gl).g = 0.201E-01 g.g = 0.214E-01 gl.gl = 0.226E-01 g(Force) = 0.211E-01 g(Stress)= 0.366E-03 ortho = 0.150E-02 gamma = 0.88689 trial = 0.35760 opt step = 0.99666 (harmonic = 0.99666) maximal distance =0.01777522 next E = -688.990869 (d E = -0.01134) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9390125E-02 (-0.6947933E+00) number of electron 560.0000030 magnetization augmentation part 35.1289878 magnetization free energy = -0.676576124165E+03 energy without entropy= -0.676576124165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1276274E-01 (-0.1581412E-01) number of electron 560.0000030 magnetization augmentation part 35.1366184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 0.9596 free energy = -0.676588886901E+03 energy without entropy= -0.676588886901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1034245E-02 (-0.3684624E-03) number of electron 560.0000030 magnetization augmentation part 35.1390745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.0559 1.7117 free energy = -0.676587852656E+03 energy without entropy= -0.676587852656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1606217E-03 (-0.2320850E-03) number of electron 560.0000030 magnetization augmentation part 35.1386837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.1255 1.0127 1.0127 free energy = -0.676587692034E+03 energy without entropy= -0.676587692034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.8836621E-05 (-0.3702024E-04) number of electron 560.0000030 magnetization augmentation part 35.1381173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.3443 1.0950 1.0950 0.8135 free energy = -0.676587700871E+03 energy without entropy= -0.676587700871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8516836E-05 (-0.6709848E-05) number of electron 560.0000030 magnetization augmentation part 35.1381173 magnetization free energy = -0.676587709387E+03 energy without entropy= -0.676587709387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2933388 Edisp (eV): -12.40328 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.23635 1136.23635 1136.23635 Ewald -5258.56116 -8314.71783 -7113.62329 0.00000 -0.00000 383.38421 Hartree 5956.98595 3912.28682 4435.04637 0.00000 -0.00001 263.08575 E(xc) -2508.67659 -2513.41969 -2509.58754 0.00014 0.00001 1.21345 Local -8959.16087 -4078.39641 -5576.73916 0.00115 -0.00001 -626.16184 n-local -685.94701 -695.64280 -686.04833 0.00342 -0.00037 -2.37449 augment 157.64391 171.29284 155.97378 -0.00097 0.00009 -0.48551 Kinetic 10175.91916 10397.53180 10172.62361 0.06739 0.00077 -18.70791 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96298 -15.02087 -13.79006 -0.00000 0.00000 0.42454 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9909940948 eV energy without entropy= -688.9909940948 energy(sigma->0) = -688.99099409 d Force = 0.4438716E-02[-0.144E-03, 0.902E-02] d Energy = 0.4764086E-02-0.325E-03 d Force = 0.9776935E+00[ 0.987E+00, 0.968E+00] d Ewald = 0.2461514E+01-0.148E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4345367E-03 (-0.2541059E+00) number of electron 560.0000033 magnetization augmentation part 35.1325612 magnetization free energy = -0.676587266334E+03 energy without entropy= -0.676587266334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4902793E-02 (-0.5824827E-02) number of electron 560.0000033 magnetization augmentation part 35.1357571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 0.9651 free energy = -0.676592169127E+03 energy without entropy= -0.676592169127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4021564E-03 (-0.1186146E-03) number of electron 560.0000033 magnetization augmentation part 35.1359693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 1.0693 1.7605 free energy = -0.676591766971E+03 energy without entropy= -0.676591766971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5519756E-04 (-0.8317632E-04) number of electron 560.0000033 magnetization augmentation part 35.1353147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 2.1168 1.0464 1.0464 free energy = -0.676591711773E+03 energy without entropy= -0.676591711773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.7688868E-05 (-0.1289107E-04) number of electron 560.0000033 magnetization augmentation part 35.1355408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.3498 1.1111 1.1111 0.8498 free energy = -0.676591719462E+03 energy without entropy= -0.676591719462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) 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20.66836 6.28032 2.29738 -0.024957 -0.049992 0.028677 18.23802 6.28032 6.82399 0.024957 -0.049992 -0.028677 8.27971 1.70597 6.93462 0.024957 0.049992 -0.028677 10.71006 1.70597 2.40801 -0.024957 0.049992 0.028677 20.47807 2.10480 5.48913 0.007914 0.026352 -0.005391 18.42831 2.10480 3.63224 -0.007914 0.026352 0.005391 8.47000 5.88150 3.74287 -0.007914 -0.026352 0.005391 10.51977 5.88150 5.59976 0.007914 -0.026352 -0.005391 20.21318 1.69339 6.98703 -0.023051 -0.009401 -0.010000 18.69320 1.69339 2.13433 0.023051 -0.009401 0.010000 8.73489 6.29290 2.24496 0.023051 0.009401 0.010000 10.25488 6.29290 7.09767 -0.023051 0.009401 -0.010000 3.68973 2.02537 3.05884 0.002044 0.030260 0.023349 15.30004 2.02537 6.28379 -0.002044 0.030260 -0.023349 25.25835 5.96092 6.17316 -0.002044 -0.030260 -0.023349 13.64803 5.96092 2.94820 0.002044 -0.030260 0.023349 22.69469 3.23712 2.46644 0.023794 -0.029396 0.027063 16.21169 3.23712 6.65492 -0.023794 -0.029396 -0.027063 6.25339 4.74918 6.76556 -0.023794 0.029396 -0.027063 12.73638 4.74918 2.57708 0.023794 0.029396 0.027063 13.17991 -0.00000 7.66273 0.054706 0.000000 -0.009643 5.80986 -0.00000 1.67990 -0.054706 0.000000 0.009643 12.20506 -0.00000 8.93486 0.035844 0.000000 0.010399 6.78471 -0.00000 0.40777 -0.035844 0.000000 -0.010399 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9963353420 eV energy without entropy= -688.9963353420 energy(sigma->0) = -688.99633534 d Force = 0.5117009E-02[ 0.357E-02, 0.666E-02] d Energy = 0.5341247E-02-0.224E-03 d Force = 0.3700311E+01[ 0.370E+01, 0.370E+01] d Ewald = 0.4096279E+01-0.396E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005341 1 .order -0.005226 -0.006824 -0.003628 (g-gl).g = 0.266E-01 g.g = 0.233E-01 gl.gl = 0.214E-01 g(Force) = 0.231E-01 g(Stress)= 0.202E-03 ortho = 0.597E-04 gamma = 1.23987 trial = 0.29159 opt step = 0.52935 (harmonic = 0.62257) maximal distance =0.01273226 next E = -688.997877 (d E = -0.00688) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2059772E-02 (-0.1688795E+00) number of electron 560.0000035 magnetization augmentation part 35.1312597 magnetization free energy = -0.676589659690E+03 energy without entropy= -0.676589659690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3254554E-02 (-0.3869075E-02) number of electron 560.0000035 magnetization augmentation part 35.1339118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 0.9643 free energy = -0.676592914244E+03 energy without entropy= -0.676592914244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2703251E-03 (-0.7826601E-04) number of electron 560.0000035 magnetization augmentation part 35.1341486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 1.0685 1.7627 free energy = -0.676592643919E+03 energy without entropy= -0.676592643919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3823133E-04 (-0.5572665E-04) number of electron 560.0000035 magnetization augmentation part 35.1336245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.1137 1.0481 1.0481 free energy = -0.676592605687E+03 energy without entropy= -0.676592605687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.4793408E-05 (-0.8698476E-05) number of electron 560.0000035 magnetization augmentation part 35.1336245 magnetization free energy = -0.676592610481E+03 energy without entropy= -0.676592610481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4690 2 -35.4690 3 -35.1279 4 -35.1279 5 -35.0207 6 -35.0207 7 -35.0207 8 -35.0207 9 -39.0583 10 -39.2460 11 -39.0169 12 -39.0169 13 -39.0140 14 -39.0140 15 -39.0140 16 -39.0140 17 -95.0861 18 -95.0861 19 -95.0861 20 -95.0861 21 -94.8581 22 -94.8581 23 -94.8581 24 -94.8581 25 -93.8577 26 -93.8577 27 -93.3289 28 -93.3289 29 -93.2034 30 -93.2034 31 -93.2034 32 -93.2034 33 -74.4116 34 -74.4116 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0.135E+02 0.130E-12 -.878E+02 -.452E+00 0.000E+00 0.810E+01 0.404E-03 -.497E-07 0.792E-04 ----------------------------------------------------------------------------------------------- -.157E-09 -.178E-09 0.288E-10 0.000E+00 0.207E-12 -.355E-12 0.883E-14 0.266E-14 0.355E-14 -.870E-11 -.123E-10 0.255E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45389 -0.00000 3.91733 0.025091 -0.000000 -0.045359 5.53758 -0.00000 5.42618 -0.025091 -0.000000 0.045359 2.92957 -0.00000 8.81213 -0.015713 -0.000000 0.004160 16.06191 -0.00000 0.53138 0.015713 -0.000000 -0.004160 23.03594 4.91577 7.77667 -0.015468 0.008441 0.001405 15.87232 4.91577 1.34884 0.015468 0.008441 -0.001405 5.91393 3.07188 1.45784 0.015468 -0.008441 -0.001405 13.07755 3.07188 7.88567 -0.015468 -0.008441 0.001405 9.49574 -0.00000 4.67175 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51654 3.99383 4.72625 0.000000 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-0.033654 0.030040 16.21176 3.23785 6.65662 -0.025508 -0.033654 -0.030040 6.25337 4.74980 6.76562 -0.025508 0.033654 -0.030040 12.73811 4.74980 2.57789 0.025508 0.033654 0.030040 13.18147 -0.00000 7.66088 0.019024 -0.000000 0.000595 5.81001 -0.00000 1.68263 -0.019024 -0.000000 -0.000595 12.20429 -0.00000 8.93386 0.042507 -0.000000 -0.053668 6.78718 -0.00000 0.40965 -0.042507 -0.000000 0.053668 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9982802028 eV energy without entropy= -688.9982802028 energy(sigma->0) = -688.99828020 d Force = 0.1917983E-02[ 0.924E-03, 0.291E-02] d Energy = 0.1944861E-02-0.269E-04 d Force = 0.3019999E+01[ 0.302E+01, 0.302E+01] d Ewald = 0.3345333E+01-0.325E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8770881E-03 (-0.3371236E-01) number of electron 560.0000035 magnetization augmentation part 35.1318652 magnetization free energy = -0.676591728599E+03 energy without entropy= -0.676591728599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6557753E-03 (-0.7749038E-03) number of electron 560.0000035 magnetization augmentation part 35.1330368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.676592384375E+03 energy without entropy= -0.676592384375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5012505E-04 (-0.1547333E-04) number of electron 560.0000035 magnetization augmentation part 35.1331867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 1.0573 1.8042 free energy = -0.676592334250E+03 energy without entropy= -0.676592334250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4960115E-05 (-0.1068740E-04) number of electron 560.0000035 magnetization augmentation part 35.1329696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 2.1511 1.0602 1.0602 free energy = -0.676592329289E+03 energy without entropy= -0.676592329289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1002263E-05 (-0.1533288E-05) number of electron 560.0000035 magnetization augmentation part 35.1329696 magnetization free energy = -0.676592330292E+03 energy without entropy= -0.676592330292E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4656 2 -35.4656 3 -35.1261 4 -35.1261 5 -35.0195 6 -35.0195 7 -35.0195 8 -35.0195 9 -39.0554 10 -39.2487 11 -39.0175 12 -39.0175 13 -39.0163 14 -39.0163 15 -39.0163 16 -39.0163 17 -95.0853 18 -95.0853 19 -95.0853 20 -95.0853 21 -94.8591 22 -94.8591 23 -94.8591 24 -94.8591 25 -93.8557 26 -93.8557 27 -93.3276 28 -93.3276 29 -93.2037 30 -93.2036 31 -93.2037 32 -93.2036 33 -74.4130 34 -74.4130 35 -74.4130 36 -74.4130 37 -74.5725 38 -74.5725 39 -74.5725 40 -74.5725 41 -74.5665 42 -74.5665 43 -74.5665 44 -74.5665 45 -74.7495 46 -74.7495 47 -74.7495 48 -74.7495 49 -74.5973 50 -74.5973 51 -74.5973 52 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-0.026409 0.035559 -0.031448 12.73888 4.75008 2.57825 0.026409 0.035559 0.031448 13.18216 -0.00000 7.66005 0.003075 0.000000 0.005085 5.81008 -0.00000 1.68385 -0.003075 -0.000000 -0.005085 12.20395 -0.00000 8.93341 0.045490 0.000000 -0.082130 6.78829 -0.00000 0.41049 -0.045490 0.000000 0.082130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9984649013 eV energy without entropy= -688.9984649013 energy(sigma->0) = -688.99846490 d Force = 0.2019896E-03[-0.927E-05, 0.413E-03] d Energy = 0.1846985E-03 0.173E-04 d Force = 0.1351882E+01[ 0.135E+01, 0.135E+01] d Ewald = 0.1498006E+01-0.146E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3231503E-02 (-0.3641174E+00) number of electron 560.0000034 magnetization augmentation part 35.1263866 magnetization free energy = -0.676589097786E+03 energy without entropy= -0.676589097786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6934307E-02 (-0.8156864E-02) number of electron 560.0000034 magnetization augmentation part 35.1322540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 0.9130 free energy = -0.676596032093E+03 energy without entropy= -0.676596032093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5167489E-03 (-0.1467023E-03) number of electron 560.0000034 magnetization augmentation part 35.1313447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 1.0336 1.9337 free energy = -0.676595515344E+03 energy without entropy= -0.676595515344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7701831E-04 (-0.1289670E-03) number of electron 560.0000034 magnetization augmentation part 35.1293711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 2.2198 1.0287 1.0287 free energy = -0.676595438326E+03 energy without entropy= -0.676595438326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6367605E-05 (-0.2198930E-04) number of electron 560.0000034 magnetization augmentation part 35.1300985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 2.4105 1.0972 1.0972 0.8478 free energy = -0.676595444694E+03 energy without entropy= -0.676595444694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2605106E-05 (-0.3249381E-05) number of electron 560.0000034 magnetization augmentation part 35.1300985 magnetization free energy = -0.676595447299E+03 energy without entropy= -0.676595447299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.040678 2.93432 -0.00000 8.81534 -0.017195 0.000000 0.000814 16.05855 -0.00000 0.53003 0.017195 0.000000 -0.000814 23.03209 4.91936 7.78007 -0.008986 0.008718 0.002273 15.87608 4.91936 1.35326 0.008986 0.008718 -0.002273 5.91843 3.07104 1.45929 0.008986 -0.008718 -0.002273 13.07444 3.07104 7.88609 -0.008986 -0.008718 0.002273 9.49643 -0.00000 4.67269 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51761 3.99520 4.72570 -0.000000 0.000000 -0.000000 14.47526 3.99520 4.61968 -0.000000 0.000000 -0.000000 19.72781 4.00727 2.13988 0.016629 0.037022 0.046685 19.18035 4.00727 6.99345 -0.016629 0.037022 -0.046685 9.22271 3.98313 7.09948 -0.016629 -0.037022 -0.046685 9.77016 3.98313 2.24590 0.016629 -0.037022 0.046685 21.35085 5.25825 4.70408 0.026123 -0.014565 0.012480 17.55731 5.25825 4.42925 -0.026123 -0.014565 -0.012480 7.59966 2.73215 4.53527 -0.026123 0.014565 -0.012480 11.39320 2.73215 4.81011 0.026123 0.014565 0.012480 17.05091 2.75479 9.26478 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3.84107 3.91128 -0.001564 -0.003364 -0.006563 20.74953 5.06785 6.03845 0.025931 0.045324 0.029873 18.15863 5.06785 3.09488 -0.025931 0.045324 -0.029873 8.20098 2.92255 3.20091 -0.025931 -0.045324 -0.029873 10.79189 2.92255 6.14447 0.025931 -0.045324 0.029873 20.91556 6.57154 4.10925 -0.019014 -0.024751 0.036153 17.99260 6.57154 5.02408 0.019014 -0.024751 -0.036153 8.03495 1.41886 5.13011 0.019014 0.024751 -0.036153 10.95792 1.41886 4.21527 -0.019014 0.024751 0.036153 20.40405 1.45556 8.85780 -0.019720 -0.035772 -0.029880 18.50412 1.45556 0.27553 0.019720 -0.035772 0.029880 8.54647 6.53484 0.38155 0.019720 0.035772 0.029880 10.44640 6.53484 8.96383 -0.019720 0.035772 -0.029880 21.32847 2.96621 1.24607 -0.004492 -0.043769 0.058156 17.57969 2.96621 7.88726 0.004492 -0.043769 -0.058156 7.62204 5.02419 7.99328 0.004492 0.043769 -0.058156 11.37083 5.02419 1.35210 -0.004492 0.043769 0.058156 22.83796 5.33131 4.83144 -0.008424 -0.026584 -0.006530 16.07020 5.33131 4.30189 0.008424 -0.026584 0.006530 6.11255 2.65909 4.40791 0.008424 0.026584 0.006530 12.88032 2.65909 4.93747 -0.008424 0.026584 -0.006530 3.41210 2.68574 0.08643 -0.040040 0.025853 0.026664 15.58077 2.68574 9.25895 0.040040 0.025853 -0.026664 25.53841 5.30466 9.15292 0.040040 -0.025853 -0.026664 13.36975 5.30466 -0.01959 -0.040040 -0.025853 0.026664 0.78646 -0.00000 1.93573 -0.037457 0.000000 -0.016809 18.20640 -0.00000 7.40965 0.037457 0.000000 0.016809 9.99860 -0.00000 6.64117 0.020589 0.000000 0.033822 8.99427 -0.00000 2.70421 -0.020589 0.000000 -0.033822 3.63910 2.70620 6.07379 -0.011253 0.001837 -0.004086 15.35377 2.70620 3.27159 0.011253 0.001837 0.004086 25.31142 5.28420 3.16556 0.011253 -0.001837 0.004086 13.59675 5.28420 5.96777 -0.011253 -0.001837 -0.004086 20.46240 5.82768 1.45050 -0.018418 -0.023125 -0.009789 18.44576 5.82768 7.68283 0.018418 -0.023125 0.009789 8.48811 2.16273 7.78886 0.018418 0.023125 0.009789 10.50476 2.16273 1.55652 -0.018418 0.023125 -0.009789 19.83886 2.18434 6.21791 0.011398 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20.21493 1.69296 6.98813 -0.026199 0.005902 -0.042757 18.69324 1.69296 2.14520 0.026199 0.005902 0.042757 8.73559 6.29745 2.25122 0.026199 -0.005902 0.042757 10.25728 6.29745 7.09415 -0.026199 -0.005902 -0.042757 3.69106 2.02665 3.06463 0.000651 -0.022380 0.008329 15.30181 2.02665 6.28074 -0.000651 -0.022380 -0.008329 25.25946 5.96375 6.17472 -0.000651 0.022380 -0.008329 13.64871 5.96375 2.95861 0.000651 0.022380 0.008329 22.69821 3.23872 2.47390 -0.003167 -0.032049 0.015665 16.20995 3.23872 6.65943 0.003167 -0.032049 -0.015665 6.25231 4.75168 6.76545 0.003167 0.032049 -0.015665 12.74056 4.75168 2.57993 -0.003167 0.032049 0.015665 13.18316 -0.00000 7.65775 -0.038260 0.000000 0.019362 5.80971 -0.00000 1.68763 0.038260 0.000000 -0.019362 12.20244 -0.00000 8.93093 0.050892 0.000000 -0.057004 6.79043 -0.00000 0.41445 -0.050892 0.000000 0.057004 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0044671644 eV energy without entropy= -689.0044671644 energy(sigma->0) = -689.00446716 d Force = 0.5801625E-02[ 0.375E-02, 0.786E-02] d Energy = 0.6002263E-02-0.201E-03 d Force = 0.6751422E+01[ 0.676E+01, 0.674E+01] d Ewald = 0.7193297E+01-0.442E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006002 1 .order -0.005959 -0.007874 -0.004044 (g-gl).g = 0.234E-01 g.g = 0.239E-01 gl.gl = 0.233E-01 g(Force) = 0.236E-01 g(Stress)= 0.252E-03 ortho =-0.294E-03 gamma = 1.00220 trial = 0.33360 opt step = 0.64486 (harmonic = 0.68573) maximal distance =0.01614735 next E = -689.006389 (d E = -0.00792) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5998514E-02 (-0.3173336E+00) number of electron 560.0000028 magnetization augmentation part 35.1238085 magnetization free energy = -0.676589446180E+03 energy without entropy= -0.676589446180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6050690E-02 (-0.7119965E-02) number of electron 560.0000028 magnetization augmentation part 35.1292483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 0.9160 free energy = -0.676595496869E+03 energy without entropy= -0.676595496869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4473568E-03 (-0.1287332E-03) number of electron 560.0000029 magnetization augmentation part 35.1284050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 1.0327 1.9353 free energy = -0.676595049512E+03 energy without entropy= -0.676595049512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6726352E-04 (-0.1121260E-03) number of electron 560.0000028 magnetization augmentation part 35.1265682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 2.2240 1.0219 1.0219 free energy = -0.676594982249E+03 energy without entropy= -0.676594982249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5572831E-05 (-0.1919324E-04) number of electron 560.0000028 magnetization augmentation part 35.1272352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.4083 1.0935 1.0935 0.8475 free energy = -0.676594987822E+03 energy without entropy= -0.676594987822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2058274E-05 (-0.3001361E-05) number of electron 560.0000028 magnetization augmentation part 35.1272352 magnetization free energy = -0.676594989880E+03 energy without entropy= -0.676594989880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4531 2 -35.4531 3 -35.1213 4 -35.1213 5 -35.0215 6 -35.0215 7 -35.0215 8 -35.0215 9 -39.0477 10 -39.2283 11 -39.0244 12 -39.0243 13 -39.0153 14 -39.0153 15 -39.0153 16 -39.0153 17 -95.0920 18 -95.0920 19 -95.0920 20 -95.0920 21 -94.8583 22 -94.8583 23 -94.8583 24 -94.8583 25 -93.8454 26 -93.8454 27 -93.3155 28 -93.3155 29 -93.2037 30 -93.2036 31 -93.2037 32 -93.2036 33 -74.4183 34 -74.4183 35 -74.4183 36 -74.4183 37 -74.5828 38 -74.5828 39 -74.5828 40 -74.5828 41 -74.5665 42 -74.5665 43 -74.5665 44 -74.5665 45 -74.7579 46 -74.7579 47 -74.7579 48 -74.7579 49 -74.5788 50 -74.5788 51 -74.5788 52 -74.5788 53 -74.4988 54 -74.4988 55 -74.4988 56 -74.4988 57 -74.6509 58 -74.6509 59 -74.6509 60 -74.6509 61 -74.1929 62 -74.1929 63 -74.1929 64 -74.1929 65 -75.1537 66 -75.1537 67 -74.7947 68 -74.7947 69 -75.0757 70 -75.0758 71 -75.0757 72 -75.0758 73 -74.8309 74 -74.8309 75 -74.8309 76 -74.8309 77 -75.2583 78 -75.2583 79 -75.2583 80 -75.2583 81 -75.0928 82 -75.0928 83 -75.0928 84 -75.0928 85 -75.0316 86 -75.0316 87 -38.6955 88 -38.6955 89 -39.0327 90 -39.0327 91 -37.9071 92 -37.9071 93 -38.9109 94 -38.9109 95 -38.2374 96 -38.2374 97 -38.2374 98 -38.2374 99 -38.5429 100 -38.5429 101 -38.5429 102 -38.5429 103 -38.2303 104 -38.2304 105 -38.2303 106 -38.2304 107 -38.4874 108 -38.4873 109 -38.4874 110 -38.4873 111 -38.9959 112 -38.9958 113 -38.9959 114 -38.9958 115 -38.7213 116 -38.7213 117 -38.7213 118 -38.7213 119 -38.6130 120 -38.6129 121 -38.6130 122 -38.6129 123 -38.4303 124 -38.4303 125 -38.4303 126 -38.4303 127 -38.5196 128 -38.5196 129 -38.6787 130 -38.6787 E-fermi : -0.2078 XC(G=0): -8.5645 alpha+bet : -7.7550 Fermi energy: -0.2078308941 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1723 2.00000 2 -28.1723 2.00000 3 -27.8560 2.00000 4 -27.8559 2.00000 5 -27.7520 2.00000 6 -27.7520 2.00000 7 -27.7461 2.00000 8 -27.7460 2.00000 9 -23.5009 2.00000 10 -23.4916 2.00000 11 -23.4350 2.00000 12 -23.4316 2.00000 13 -23.2579 2.00000 14 -23.2526 2.00000 15 -23.2008 2.00000 16 -23.1965 2.00000 17 -20.0343 2.00000 18 -20.0076 2.00000 19 -19.9696 2.00000 20 -19.9458 2.00000 21 -19.9001 2.00000 22 -19.8760 2.00000 23 -19.8750 2.00000 24 -19.8743 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0.168E+02 0.704E+01 0.000E+00 -.239E+01 0.741E-03 -.541E-07 0.259E-03 0.132E+02 -.768E-07 -.799E+02 -.136E+02 0.121E-14 0.880E+02 0.479E+00 0.847E-21 -.811E+01 -.397E-03 0.535E-07 -.109E-03 -.132E+02 0.768E-07 0.799E+02 0.136E+02 0.769E-12 -.880E+02 -.479E+00 -.847E-21 0.811E+01 0.397E-03 -.535E-07 0.109E-03 ----------------------------------------------------------------------------------------------- -.197E-09 -.136E-09 0.223E-10 -.112E-12 -.909E-12 0.853E-13 -.258E-13 0.333E-14 -.355E-14 -.447E-11 -.119E-10 0.140E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45531 -0.00000 3.91336 0.023017 -0.000000 -0.037181 5.53815 -0.00000 5.43340 -0.023017 -0.000000 0.037181 2.93756 -0.00000 8.81770 -0.018559 -0.000000 -0.001788 16.05589 -0.00000 0.52905 0.018559 -0.000000 0.001788 23.02883 4.92196 7.78251 -0.004285 0.009119 0.002772 15.87846 4.92196 1.35638 0.004285 0.009119 -0.002772 5.92154 3.07044 1.46031 0.004285 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20.91491 6.57400 4.11146 -0.017969 -0.033366 0.041948 17.99238 6.57400 5.02744 0.017969 -0.033366 -0.041948 8.03546 1.41840 5.13137 0.017969 0.033366 -0.041948 10.95800 1.41840 4.21539 -0.017969 0.033366 0.041948 20.40524 1.45379 8.86170 0.005767 0.004385 -0.018362 18.50205 1.45379 0.27720 -0.005767 0.004385 0.018362 8.54513 6.53860 0.38113 -0.005767 -0.004385 0.018362 10.44833 6.53860 8.96563 0.005767 -0.004385 -0.018362 21.32700 2.96505 1.25339 0.022242 -0.044554 0.003209 17.58029 2.96505 7.88551 -0.022242 -0.044554 -0.003209 7.62338 5.02735 7.98944 -0.022242 0.044554 -0.003209 11.37008 5.02735 1.35732 0.022242 0.044554 0.003209 22.83833 5.33389 4.83302 -0.049424 -0.034317 -0.011466 16.06896 5.33389 4.30588 0.049424 -0.034317 0.011466 6.11204 2.65851 4.40981 0.049424 0.034317 0.011466 12.88141 2.65851 4.93695 -0.049424 0.034317 -0.011466 3.41220 2.68634 0.08878 -0.006964 0.026393 0.021327 15.58126 2.68634 9.25798 0.006964 0.026393 -0.021327 25.53817 5.30606 9.15405 0.006964 -0.026393 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0.002701 15.30194 2.02726 6.27931 -0.000265 -0.042188 -0.002701 25.25886 5.96514 6.17538 -0.000265 0.042188 -0.002701 13.64843 5.96514 2.96352 0.000265 0.042188 0.002701 22.69905 3.23924 2.47757 -0.031050 -0.028826 0.000672 16.20824 3.23924 6.66133 0.031050 -0.028826 -0.000672 6.25133 4.75316 6.76526 0.031050 0.028826 -0.000672 12.74213 4.75316 2.58150 -0.031050 0.028826 0.000672 13.18409 -0.00000 7.65560 -0.076064 -0.000000 0.032456 5.80937 -0.00000 1.69116 0.076064 -0.000000 -0.032456 12.20104 -0.00000 8.92862 0.055863 -0.000000 -0.033403 6.79242 -0.00000 0.41814 -0.055863 -0.000000 0.033403 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0066506047 eV energy without entropy= -689.0066506047 energy(sigma->0) = -689.00665060 d Force = 0.1719770E-02[-0.550E-04, 0.349E-02] d Energy = 0.2183440E-02-0.464E-03 d Force = 0.6311574E+01[ 0.632E+01, 0.631E+01] d Ewald = 0.6731003E+01-0.419E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4295776E-02 (-0.3468657E+00) number of electron 560.0000020 magnetization augmentation part 35.1175713 magnetization free energy = -0.676590692045E+03 energy without entropy= -0.676590692045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6161766E-02 (-0.7947339E-02) number of electron 560.0000020 magnetization augmentation part 35.1266756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 0.9422 free energy = -0.676596853811E+03 energy without entropy= -0.676596853811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5655618E-03 (-0.1730062E-03) number of electron 560.0000020 magnetization augmentation part 35.1279296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 1.1564 1.5540 free energy = -0.676596288250E+03 energy without entropy= -0.676596288250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1133066E-03 (-0.1038267E-03) number of electron 560.0000020 magnetization augmentation part 35.1266527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.0350 1.0475 1.0475 free energy = -0.676596174943E+03 energy without entropy= -0.676596174943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.9741889E-05 (-0.1669915E-04) number of electron 560.0000020 magnetization augmentation part 35.1265244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.3519 1.0985 1.0985 0.8256 free energy = -0.676596184685E+03 energy without entropy= -0.676596184685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5656533E-05 (-0.2249274E-05) number of electron 560.0000020 magnetization augmentation part 35.1265244 magnetization free energy = -0.676596190341E+03 energy without entropy= -0.676596190341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4483 2 -35.4483 3 -35.1180 4 -35.1180 5 -35.0162 6 -35.0162 7 -35.0162 8 -35.0162 9 -39.0418 10 -39.2295 11 -39.0212 12 -39.0212 13 -39.0141 14 -39.0141 15 -39.0141 16 -39.0141 17 -95.0910 18 -95.0910 19 -95.0910 20 -95.0910 21 -94.8571 22 -94.8572 23 -94.8571 24 -94.8572 25 -93.8388 26 -93.8388 27 -93.3120 28 -93.3120 29 -93.2029 30 -93.2029 31 -93.2029 32 -93.2029 33 -74.4132 34 -74.4132 35 -74.4132 36 -74.4132 37 -74.5808 38 -74.5808 39 -74.5808 40 -74.5808 41 -74.5668 42 -74.5668 43 -74.5668 44 -74.5668 45 -74.7527 46 -74.7527 47 -74.7527 48 -74.7527 49 -74.5911 50 -74.5911 51 -74.5911 52 -74.5911 53 -74.5008 54 -74.5008 55 -74.5008 56 -74.5008 57 -74.6572 58 -74.6572 59 -74.6572 60 -74.6572 61 -74.1787 62 -74.1787 63 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0.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45453 -0.00000 3.91210 0.019640 0.000000 -0.032650 5.53752 -0.00000 5.43735 -0.019640 0.000000 0.032650 2.94078 -0.00000 8.81973 -0.014720 0.000000 -0.002664 16.05127 -0.00000 0.52973 0.014720 0.000000 0.002664 23.02284 4.92484 7.78679 0.001408 0.006174 0.007456 15.87855 4.92484 1.36087 -0.001408 0.006174 -0.007456 5.92388 3.06980 1.46176 -0.001408 -0.006174 -0.007456 13.06817 3.06980 7.88769 0.001408 -0.006174 0.007456 9.49602 -0.00000 4.67473 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51869 3.99732 4.72517 0.000000 0.000000 -0.000000 14.47336 3.99732 4.62428 0.000000 0.000000 -0.000000 19.72413 4.01030 2.14765 -0.002805 0.013171 0.043494 19.17727 4.01030 7.00001 0.002805 0.013171 -0.043494 9.22260 3.98434 7.10091 0.002805 -0.013171 -0.043494 9.76945 3.98434 2.24855 -0.002805 -0.013171 0.043494 21.34751 5.26332 4.71205 -0.002183 -0.009184 0.010571 17.55388 5.26332 4.43561 0.002183 -0.009184 -0.010571 7.59921 2.73131 4.53651 0.002183 0.009184 -0.010571 11.39284 2.73131 4.81294 -0.002183 0.009184 0.010571 17.05069 2.75242 9.26498 0.033154 -0.008775 -0.012705 21.85070 2.75242 -0.11733 -0.033154 -0.008775 0.012705 11.89603 5.24222 -0.01643 -0.033154 0.008775 0.012705 7.09602 5.24222 9.36588 0.033154 0.008775 -0.012705 3.96787 -0.00000 2.52272 -0.026612 0.000000 -0.014060 15.02418 -0.00000 6.82673 0.026612 0.000000 0.014060 2.20801 -0.00000 5.70449 0.041944 0.000000 0.011092 16.78404 -0.00000 3.64496 -0.041944 0.000000 -0.011092 23.45352 6.20930 1.06167 0.005437 -0.014359 0.000309 15.44787 6.20930 8.08598 -0.005437 -0.014359 -0.000309 5.49320 1.78533 8.18688 -0.005437 0.014359 -0.000309 13.49885 1.78533 1.16257 0.005437 0.014359 0.000309 20.46616 3.86734 8.56711 0.014807 -0.031988 -0.007822 18.43524 3.86734 0.58055 -0.014807 -0.031988 0.007822 8.48057 4.12729 0.68145 -0.014807 0.031988 0.007822 10.51148 4.12729 8.66800 0.014807 0.031988 -0.007822 20.95314 4.15386 3.81485 0.016790 0.016124 0.027173 17.94825 4.15386 5.33281 -0.016790 0.016124 -0.027173 7.99358 3.84078 5.43371 -0.016790 -0.016124 -0.027173 10.99847 3.84078 3.91575 0.016790 -0.016124 0.027173 20.74929 5.07643 6.04912 0.023601 0.026585 0.001533 18.15211 5.07643 3.09853 -0.023601 0.026585 -0.001533 8.19743 2.91821 3.19943 -0.023601 -0.026585 -0.001533 10.79461 2.91821 6.15002 0.023601 -0.026585 0.001533 20.91114 6.57598 4.11626 -0.012179 -0.030511 0.035812 17.99025 6.57598 5.03140 0.012179 -0.030511 -0.035812 8.03558 1.41865 5.13230 0.012179 0.030511 -0.035812 10.95647 1.41865 4.21715 -0.012179 0.030511 0.035812 20.40427 1.45223 8.86665 -0.006603 -0.007268 -0.019155 18.49712 1.45223 0.28101 0.006603 -0.007268 0.019155 8.54245 6.54241 0.38190 0.006603 0.007268 0.019155 10.44960 6.54241 8.96755 -0.006603 0.007268 -0.019155 21.32285 2.96319 1.26260 0.004437 -0.045001 -0.009879 17.57855 2.96319 7.88506 -0.004437 -0.045001 0.009879 7.62388 5.03144 7.98596 -0.004437 0.045001 0.009879 11.36817 5.03144 1.36349 0.004437 0.045001 -0.009879 22.83472 5.33594 4.83633 -0.010522 -0.035525 -0.010333 16.06667 5.33594 4.31133 0.010522 -0.035525 0.010333 6.11200 2.65869 4.41222 0.010522 0.035525 0.010333 12.88005 2.65869 4.93723 -0.010522 0.035525 -0.010333 3.41164 2.68753 0.09180 -0.039931 0.011148 0.013565 15.58041 2.68753 9.25765 0.039931 0.011148 -0.013565 25.53508 5.30710 9.15676 0.039931 -0.011148 -0.013565 13.36631 5.30710 -0.00910 -0.039931 -0.011148 0.013565 0.77149 -0.00000 1.94349 -0.010938 0.000000 -0.027631 18.22056 -0.00000 7.40596 0.010938 0.000000 0.027631 9.99842 -0.00000 6.64047 0.032888 0.000000 0.023508 8.99363 -0.00000 2.70898 -0.032888 0.000000 -0.023508 3.63818 2.70909 6.07614 -0.007123 0.037593 -0.016340 15.35387 2.70909 3.27332 0.007123 0.037593 0.016340 25.30854 5.28554 3.17242 0.007123 -0.037593 0.016340 13.59285 5.28554 5.97524 -0.007123 -0.037593 -0.016340 20.45415 5.82978 1.45771 -0.017589 0.004710 0.042798 18.44724 5.82978 7.68995 0.017589 0.004710 -0.042798 8.49257 2.16486 7.79085 0.017589 -0.004710 -0.042798 10.49948 2.16486 1.55860 -0.017589 -0.004710 0.042798 19.83935 2.18653 6.22069 -0.019876 0.053786 -0.001657 19.06204 2.18653 2.92697 0.019876 0.053786 0.001657 9.10737 5.80811 3.02787 0.019876 -0.053786 0.001657 9.88468 5.80811 6.32159 -0.019876 -0.053786 -0.001657 3.61987 3.00951 3.16335 0.021599 -0.003501 0.018304 15.37218 3.00951 6.18610 -0.021599 -0.003501 -0.018304 25.32685 4.98513 6.08520 -0.021599 0.003501 -0.018304 13.57454 4.98513 3.06245 0.021599 0.003501 0.018304 12.23402 -0.00000 7.94649 0.007849 0.000000 -0.021966 6.75803 -0.00000 1.40297 -0.007849 0.000000 0.021966 1.74062 -0.00000 2.10862 0.000973 0.000000 -0.018737 17.25143 -0.00000 7.24084 -0.000973 0.000000 0.018737 0.35288 -0.00000 2.82105 -0.030153 0.000000 -0.013302 18.63916 -0.00000 6.52840 0.030153 0.000000 0.013302 10.90855 -0.00000 7.05810 0.027647 0.000000 -0.045316 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0.054622 0.024199 20.49577 2.13077 5.50158 -0.004012 0.008378 0.002393 18.40562 2.13077 3.64608 0.004012 0.008378 -0.002393 8.45095 5.86386 3.74697 0.004012 -0.008378 -0.002393 10.54110 5.86386 5.60248 -0.004012 -0.008378 0.002393 20.21153 1.69280 6.98952 0.000379 -0.017041 -0.014879 18.68986 1.69280 2.15813 -0.000379 -0.017041 0.014879 8.73519 6.30183 2.25903 -0.000379 0.017041 0.014879 10.25686 6.30183 7.09042 0.000379 0.017041 -0.014879 3.69170 2.02712 3.07042 0.003514 0.005968 0.008635 15.30034 2.02712 6.27903 -0.003514 0.005968 -0.008635 25.25502 5.96752 6.17813 -0.003514 -0.005968 -0.008635 13.64638 5.96752 2.96952 0.003514 -0.005968 0.008635 22.69603 3.23930 2.48326 -0.000374 -0.030481 0.018929 16.20536 3.23930 6.66440 0.000374 -0.030481 -0.018929 6.25069 4.75533 6.76530 0.000374 0.030481 -0.018929 12.74136 4.75533 2.58415 -0.000374 0.030481 0.018929 13.18228 -0.00000 7.65501 0.023376 0.000000 0.009387 5.80977 -0.00000 1.69444 -0.023376 0.000000 -0.009387 12.19977 -0.00000 8.92645 0.062284 0.000000 0.018695 6.79228 -0.00000 0.42300 -0.062284 0.000000 -0.018695 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0131304273 eV energy without entropy= -689.0131304273 energy(sigma->0) = -689.01313043 d Force = 0.5779675E-02[ 0.374E-02, 0.782E-02] d Energy = 0.6479823E-02-0.700E-03 d Force = 0.2845173E+01[ 0.286E+01, 0.283E+01] d Ewald = 0.4253150E+01-0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006480 1 .order -0.006431 -0.008666 -0.004196 (g-gl).g = 0.182E-01 g.g = 0.207E-01 gl.gl = 0.239E-01 g(Force) = 0.199E-01 g(Stress)= 0.838E-03 ortho = 0.153E-02 gamma = 0.76076 trial = 0.39585 opt step = 0.72749 (harmonic = 0.76743) maximal distance =0.01470794 next E = -689.014917 (d E = -0.00827) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6212844E-02 (-0.2435498E+00) number of electron 560.0000009 magnetization augmentation part 35.1181235 magnetization free energy = -0.676589971841E+03 energy without entropy= -0.676589971841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4314088E-02 (-0.5569376E-02) number of electron 560.0000009 magnetization augmentation part 35.1257331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 0.9435 free energy = -0.676594285929E+03 energy without entropy= -0.676594285929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3962340E-03 (-0.1216494E-03) number of electron 560.0000009 magnetization augmentation part 35.1268192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 1.1512 1.5625 free energy = -0.676593889695E+03 energy without entropy= -0.676593889695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8007311E-04 (-0.7353553E-04) number of electron 560.0000009 magnetization augmentation part 35.1257634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 2.0284 1.0437 1.0437 free energy = -0.676593809622E+03 energy without entropy= -0.676593809622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.6671718E-05 (-0.1176743E-04) number of electron 560.0000009 magnetization augmentation part 35.1256611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.3521 1.0984 1.0984 0.8210 free energy = -0.676593816294E+03 energy without entropy= -0.676593816294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.4263100E-05 (-0.1623522E-05) number of electron 560.0000009 magnetization augmentation part 35.1256611 magnetization free energy = -0.676593820557E+03 energy without entropy= -0.676593820557E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4439 2 -35.4439 3 -35.1151 4 -35.1151 5 -35.0109 6 -35.0109 7 -35.0109 8 -35.0109 9 -39.0368 10 -39.2321 11 -39.0181 12 -39.0181 13 -39.0134 14 -39.0134 15 -39.0134 16 -39.0134 17 -95.0904 18 -95.0904 19 -95.0904 20 -95.0904 21 -94.8564 22 -94.8564 23 -94.8564 24 -94.8564 25 -93.8333 26 -93.8333 27 -93.3092 28 -93.3092 29 -93.2019 30 -93.2019 31 -93.2019 32 -93.2019 33 -74.4088 34 -74.4088 35 -74.4088 36 -74.4088 37 -74.5790 38 -74.5790 39 -74.5790 40 -74.5790 41 -74.5670 42 -74.5670 43 -74.5670 44 -74.5670 45 -74.7485 46 -74.7485 47 -74.7485 48 -74.7485 49 -74.6014 50 -74.6014 51 -74.6014 52 -74.6014 53 -74.5028 54 -74.5028 55 -74.5028 56 -74.5028 57 -74.6623 58 -74.6623 59 -74.6623 60 -74.6623 61 -74.1671 62 -74.1671 63 -74.1671 64 -74.1671 65 -75.1624 66 -75.1624 67 -74.8060 68 -74.8060 69 -75.0712 70 -75.0712 71 -75.0712 72 -75.0712 73 -74.8258 74 -74.8258 75 -74.8258 76 -74.8258 77 -75.2592 78 -75.2591 79 -75.2592 80 -75.2591 81 -75.0848 82 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0151347655 eV energy without entropy= -689.0151347655 energy(sigma->0) = -689.01513477 d Force = 0.1711215E-02[ 0.288E-03, 0.313E-02] d Energy = 0.2004338E-02-0.293E-03 d Force = 0.2410008E+01[ 0.242E+01, 0.240E+01] d Ewald = 0.3594231E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7356597E-02 (-0.3963553E+00) number of electron 559.9999997 magnetization augmentation part 35.1153071 magnetization free energy = -0.676586459697E+03 energy without entropy= -0.676586459697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6965848E-02 (-0.8970655E-02) number of electron 559.9999997 magnetization augmentation part 35.1269117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 0.9689 free energy = -0.676593425545E+03 energy without entropy= -0.676593425545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6518852E-03 (-0.1875191E-03) number of electron 559.9999997 magnetization augmentation part 35.1302687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 1.0179 1.9304 free energy = -0.676592773660E+03 energy without entropy= -0.676592773660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1205081E-03 (-0.1331334E-03) number of electron 559.9999997 magnetization augmentation part 35.1289071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.1819 1.0089 1.0089 free energy = -0.676592653152E+03 energy without entropy= -0.676592653152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4490510E-05 (-0.2131198E-04) number of electron 559.9999997 magnetization augmentation part 35.1281741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.3488 1.0981 1.0981 0.8466 free energy = -0.676592657643E+03 energy without entropy= -0.676592657643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.5031579E-05 (-0.3992618E-05) number of electron 559.9999997 magnetization augmentation part 35.1281741 magnetization free energy = -0.676592662674E+03 energy without entropy= -0.676592662674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4390 2 -35.4390 3 -35.1104 4 -35.1104 5 -35.0067 6 -35.0067 7 -35.0067 8 -35.0067 9 -39.0324 10 -39.2102 11 -39.0078 12 -39.0078 13 -39.0136 14 -39.0136 15 -39.0136 16 -39.0136 17 -95.0879 18 -95.0879 19 -95.0879 20 -95.0879 21 -94.8478 22 -94.8478 23 -94.8478 24 -94.8478 25 -93.8254 26 -93.8254 27 -93.3114 28 -93.3114 29 -93.2060 30 -93.2060 31 -93.2060 32 -93.2060 33 -74.4060 34 -74.4060 35 -74.4060 36 -74.4060 37 -74.5861 38 -74.5861 39 -74.5861 40 -74.5861 41 -74.5657 42 -74.5657 43 -74.5657 44 -74.5657 45 -74.7489 46 -74.7489 47 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6.07708 -0.000059 -0.018822 0.020712 15.35182 2.71325 3.27636 0.000059 -0.018822 -0.020712 25.30206 5.28534 3.18093 0.000059 0.018822 -0.020712 13.58718 5.28534 5.98165 -0.000059 0.018822 0.020712 20.44255 5.83198 1.46747 0.009403 -0.012440 0.002921 18.44669 5.83198 7.69511 -0.009403 -0.012440 -0.002921 8.49645 2.16661 7.79054 -0.009403 0.012440 -0.002921 10.49231 2.16661 1.56290 0.009403 0.012440 0.002921 19.83602 2.19070 6.22395 0.000218 0.052905 -0.005020 19.05322 2.19070 2.93863 -0.000218 0.052905 0.005020 9.10299 5.80789 3.03406 -0.000218 -0.052905 0.005020 9.88578 5.80789 6.31938 0.000218 -0.052905 -0.005020 3.62331 3.01113 3.16498 -0.018709 -0.022756 -0.009885 15.36546 3.01113 6.18846 0.018709 -0.022756 0.009885 25.31570 4.98745 6.09303 0.018709 0.022756 0.009885 13.57354 4.98745 3.06955 -0.018709 0.022756 -0.009885 12.23344 -0.00000 7.94320 -0.025169 -0.000000 -0.003208 6.75532 -0.00000 1.41024 0.025169 -0.000000 0.003208 1.72739 -0.00000 2.11095 -0.008441 -0.000000 -0.012129 17.26137 -0.00000 7.24249 0.008441 -0.000000 0.012129 0.34237 -0.00000 2.82916 -0.018645 -0.000000 -0.049162 18.64639 -0.00000 6.52428 0.018645 -0.000000 0.049162 10.90817 -0.00000 7.05599 0.049378 -0.000000 -0.005698 8.08059 -0.00000 2.29745 -0.049378 -0.000000 0.005698 9.39473 -0.00000 7.40213 0.009938 -0.000000 0.008484 9.59403 -0.00000 1.95131 -0.009938 -0.000000 -0.008484 4.24992 2.39425 6.80881 -0.018680 0.037762 0.005997 14.73884 2.39425 2.54463 0.018680 0.037762 -0.005997 24.68908 5.60434 2.44920 0.018680 -0.037762 -0.005997 14.20016 5.60434 6.71338 -0.018680 -0.037762 0.005997 3.09273 1.92292 5.82274 0.026268 -0.006681 0.027461 15.89603 1.92292 3.53070 -0.026268 -0.006681 -0.027461 25.84627 6.07567 3.43527 -0.026268 0.006681 -0.027461 13.04297 6.07567 5.72731 0.026268 0.006681 0.027461 21.33726 5.78130 1.04671 -0.036771 -0.000945 0.016680 17.55198 5.78130 8.11587 0.036771 -0.000945 -0.016680 7.60175 2.21729 8.21130 0.036771 0.000945 -0.016680 11.38702 2.21729 1.14214 -0.036771 0.000945 0.016680 20.62198 6.28802 2.32496 0.013912 -0.034985 0.043089 18.26726 6.28802 6.83762 -0.013912 -0.034985 -0.043089 8.31702 1.71057 6.93305 -0.013912 0.034985 -0.043089 10.67174 1.71057 2.42039 0.013912 0.034985 0.043089 20.49785 2.14265 5.50902 -0.015938 0.006915 0.002471 18.39139 2.14265 3.65356 0.015938 0.006915 -0.002471 8.44115 5.85593 3.74899 0.015938 -0.006915 -0.002471 10.54761 5.85593 5.60445 -0.015938 -0.006915 0.002471 20.20554 1.69201 6.99092 -0.003948 -0.004327 -0.017316 18.68370 1.69201 2.17166 0.003948 -0.004327 0.017316 8.73346 6.30658 2.26709 0.003948 0.004327 0.017316 10.25530 6.30658 7.08635 -0.003948 0.004327 -0.017316 3.69205 2.02785 3.07588 0.014260 0.012403 0.010924 15.29672 2.02785 6.27756 -0.014260 0.012403 -0.010924 25.24696 5.97074 6.18213 -0.014260 -0.012403 -0.010924 13.64228 5.97074 2.98045 0.014260 -0.012403 0.010924 22.69031 3.23866 2.49402 0.018234 -0.024809 0.030519 16.19893 3.23866 6.66856 -0.018234 -0.024809 -0.030519 6.24869 4.75993 6.76399 -0.018234 0.024809 -0.030519 12.74008 4.75993 2.58945 0.018234 0.024809 0.030519 13.18088 -0.00000 7.65295 0.069475 -0.000000 -0.008891 5.80789 -0.00000 1.70049 -0.069475 -0.000000 0.008891 12.19847 -0.00000 8.92302 0.059694 -0.000000 0.022913 6.79029 -0.00000 0.43042 -0.059694 -0.000000 -0.022913 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0206662707 eV energy without entropy= -689.0206662707 energy(sigma->0) = -689.02066627 d Force = 0.5318053E-02[ 0.277E-02, 0.787E-02] d Energy = 0.5531505E-02-0.213E-03 d Force =-0.3159297E+01[-0.315E+01,-0.317E+01] d Ewald =-0.8574146E+00-0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005532 1 .order -0.005483 -0.008047 -0.002919 (g-gl).g = 0.177E-01 g.g = 0.164E-01 gl.gl = 0.207E-01 g(Force) = 0.163E-01 g(Stress)= 0.102E-03 ortho = 0.119E-02 gamma = 0.85392 trial = 0.46218 opt step = 0.70433 (harmonic = 0.72527) maximal distance =0.01208248 next E = -689.021438 (d E = -0.00630) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4328424E-02 (-0.1088875E+00) number of electron 559.9999990 magnetization augmentation part 35.1224419 magnetization free energy = -0.676588329219E+03 energy without entropy= -0.676588329219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1924366E-02 (-0.2467063E-02) number of electron 559.9999990 magnetization augmentation part 35.1283939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.676590253585E+03 energy without entropy= -0.676590253585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1749387E-03 (-0.5166277E-04) number of electron 559.9999990 magnetization augmentation part 35.1302684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 1.0170 1.9452 free energy = -0.676590078647E+03 energy without entropy= -0.676590078647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3033624E-04 (-0.3608598E-04) number of electron 559.9999990 magnetization augmentation part 35.1295921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 2.2000 1.0087 1.0087 free energy = -0.676590048311E+03 energy without entropy= -0.676590048311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2332214E-05 (-0.5845481E-05) number of electron 559.9999990 magnetization augmentation part 35.1295921 magnetization free energy = -0.676590050643E+03 energy without entropy= -0.676590050643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4364 2 -35.4364 3 -35.1076 4 -35.1076 5 -35.0044 6 -35.0044 7 -35.0044 8 -35.0044 9 -39.0304 10 -39.1978 11 -39.0026 12 -39.0026 13 -39.0138 14 -39.0138 15 -39.0138 16 -39.0138 17 -95.0869 18 -95.0869 19 -95.0869 20 -95.0869 21 -94.8431 22 -94.8431 23 -94.8431 24 -94.8431 25 -93.8212 26 -93.8212 27 -93.3125 28 -93.3125 29 -93.2083 30 -93.2083 31 -93.2083 32 -93.2083 33 -74.4054 34 -74.4054 35 -74.4054 36 -74.4054 37 -74.5906 38 -74.5906 39 -74.5906 40 -74.5906 41 -74.5650 42 -74.5650 43 -74.5650 44 -74.5650 45 -74.7489 46 -74.7489 47 -74.7489 48 -74.7489 49 -74.5735 50 -74.5735 51 -74.5735 52 -74.5735 53 -74.4968 54 -74.4968 55 -74.4968 56 -74.4968 57 -74.6478 58 -74.6478 59 -74.6478 60 -74.6478 61 -74.1598 62 -74.1598 63 -74.1598 64 -74.1598 65 -75.1552 66 -75.1552 67 -74.8042 68 -74.8042 69 -75.0625 70 -75.0625 71 -75.0625 72 -75.0625 73 -74.8318 74 -74.8318 75 -74.8318 76 -74.8318 77 -75.2562 78 -75.2562 79 -75.2562 80 -75.2562 81 -75.0840 82 -75.0840 83 -75.0840 84 -75.0840 85 -75.0453 86 -75.0453 87 -38.6963 88 -38.6963 89 -39.0223 90 -39.0223 91 -37.9394 92 -37.9394 93 -38.9188 94 -38.9188 95 -38.2098 96 -38.2097 97 -38.2098 98 -38.2097 99 -38.5156 100 -38.5156 101 -38.5156 102 -38.5156 103 -38.2114 104 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2.00000 227 -1.8732 2.00000 228 -1.8550 2.00000 229 -1.6584 2.00000 230 -1.6571 2.00000 231 -1.6368 2.00000 232 -1.6136 2.00000 233 -1.5868 2.00000 234 -1.5827 2.00000 235 -1.5139 2.00000 236 -1.4877 2.00000 237 -1.3993 2.00000 238 -1.3875 2.00000 239 -1.3801 2.00000 240 -1.3276 2.00000 241 -1.2892 2.00000 242 -1.2800 2.00000 243 -1.2738 2.00000 244 -1.2679 2.00000 245 -1.2348 2.00000 246 -1.1940 2.00000 247 -1.1921 2.00000 248 -1.1839 2.00000 249 -1.1616 2.00000 250 -1.1349 2.00000 251 -1.1199 2.00000 252 -1.0897 2.00000 253 -1.0828 2.00000 254 -1.0592 2.00000 255 -1.0506 2.00000 256 -1.0371 2.00000 257 -1.0253 2.00000 258 -1.0098 2.00000 259 -1.0018 2.00000 260 -0.9933 2.00000 261 -0.9640 2.00000 262 -0.9498 2.00000 263 -0.9460 2.00000 264 -0.9435 2.00000 265 -0.9338 2.00000 266 -0.9259 2.00000 267 -0.8850 2.00000 268 -0.8679 2.00000 269 -0.8419 2.00000 270 -0.8330 2.00000 271 -0.7895 2.00000 272 -0.7862 2.00000 273 -0.7847 2.00000 274 -0.7535 2.00000 275 -0.6905 2.00000 276 -0.6882 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-689.0215195524 energy(sigma->0) = -689.02151955 d Force = 0.7710642E-03[ 0.933E-04, 0.145E-02] d Energy = 0.8532817E-03-0.822E-04 d Force =-0.1646896E+01[-0.164E+01,-0.165E+01] d Ewald =-0.4380519E+00-0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5554364E-02 (-0.3340495E+00) number of electron 559.9999980 magnetization augmentation part 35.1260023 magnetization free energy = -0.676584493947E+03 energy without entropy= -0.676584493947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6274801E-02 (-0.7647105E-02) number of electron 559.9999980 magnetization augmentation part 35.1308607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.676590768747E+03 energy without entropy= -0.676590768747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5386798E-03 (-0.1573607E-03) number of electron 559.9999980 magnetization augmentation part 35.1306926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 1.1296 1.5810 free energy = -0.676590230068E+03 energy without entropy= -0.676590230068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1335878E-03 (-0.9609025E-04) number of electron 559.9999980 magnetization augmentation part 35.1293775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 2.0511 1.0408 1.0408 free energy = -0.676590096480E+03 energy without entropy= -0.676590096480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.1568071E-05 (-0.1567738E-04) number of electron 559.9999980 magnetization augmentation part 35.1295594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.3697 1.1009 1.1009 0.8119 free energy = -0.676590098048E+03 energy without entropy= -0.676590098048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.3830479E-05 (-0.2447131E-05) number of electron 559.9999980 magnetization augmentation part 35.1295594 magnetization free energy = -0.676590101878E+03 energy without entropy= -0.676590101878E+03 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20.49920 2.15229 5.51505 -0.015402 0.010167 -0.015103 18.38136 2.15229 3.65952 0.015402 0.010167 0.015103 8.43440 5.85045 3.75059 0.015402 -0.010167 0.015103 10.55224 5.85045 5.60612 -0.015402 -0.010167 -0.015103 20.20117 1.69146 6.99160 -0.024160 0.026638 -0.038955 18.67939 1.69146 2.18298 0.024160 0.026638 0.038955 8.73243 6.31128 2.27405 0.024160 -0.026638 0.038955 10.25421 6.31128 7.08267 -0.024160 -0.026638 -0.038955 3.69295 2.02922 3.08049 0.020573 -0.030462 0.005176 15.29369 2.02922 6.27622 -0.020573 -0.030462 -0.005176 25.24065 5.97352 6.18515 -0.020573 0.030462 -0.005176 13.63991 5.97352 2.98943 0.020573 0.030462 0.005176 22.68696 3.23765 2.50382 -0.036491 -0.004812 -0.000073 16.19361 3.23765 6.67076 0.036491 -0.004812 0.000073 6.24665 4.76509 6.76183 0.036491 0.004812 0.000073 12.74000 4.76509 2.59489 -0.036491 0.004812 -0.000073 13.18287 -0.00000 7.65117 -0.028956 0.000000 0.002540 5.80378 -0.00000 1.70554 0.028956 0.000000 -0.002540 12.20011 -0.00000 8.92147 0.041360 0.000000 -0.012591 6.78653 -0.00000 0.43524 -0.041360 0.000000 0.012591 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0257447998 eV energy without entropy= -689.0257447998 energy(sigma->0) = -689.02574480 d Force = 0.3928526E-02[ 0.143E-02, 0.643E-02] d Energy = 0.4225247E-02-0.297E-03 d Force =-0.1871564E+00[-0.176E+00,-0.199E+00] d Ewald = 0.1724663E+00-0.360E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004225 1 .order -0.004213 -0.006714 -0.001712 (g-gl).g = 0.131E-01 g.g = 0.126E-01 gl.gl = 0.164E-01 g(Force) = 0.123E-01 g(Stress)= 0.278E-03 ortho = 0.743E-03 gamma = 0.79743 trial = 0.51061 opt step = 0.68542 (harmonic = 0.68542) maximal distance =0.00913681 next E = -689.026026 (d E = -0.00451) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1750958E-02 (-0.3928027E-01) number of electron 559.9999976 magnetization augmentation part 35.1282718 magnetization free energy = -0.676588347090E+03 energy without entropy= -0.676588347090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7389934E-03 (-0.9020431E-03) number of electron 559.9999976 magnetization augmentation part 35.1298878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 0.9486 free energy = -0.676589086083E+03 energy without entropy= -0.676589086083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6305569E-04 (-0.1882545E-04) number of electron 559.9999976 magnetization augmentation part 35.1299304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 1.1292 1.5759 free energy = -0.676589023028E+03 energy without entropy= -0.676589023028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1588819E-04 (-0.1125946E-04) number of electron 559.9999976 magnetization augmentation part 35.1295104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 2.0496 1.0318 1.0318 free energy = -0.676589007139E+03 energy without entropy= -0.676589007139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1893059E-06 (-0.1633309E-05) number of electron 559.9999976 magnetization augmentation part 35.1295104 magnetization free energy = -0.676589007329E+03 energy without entropy= -0.676589007329E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4390 2 -35.4390 3 -35.1034 4 -35.1034 5 -35.0015 6 -35.0015 7 -35.0015 8 -35.0015 9 -39.0268 10 -39.1974 11 -39.0103 12 -39.0103 13 -39.0045 14 -39.0045 15 -39.0045 16 -39.0045 17 -95.0937 18 -95.0937 19 -95.0937 20 -95.0937 21 -94.8339 22 -94.8339 23 -94.8339 24 -94.8339 25 -93.8192 26 -93.8192 27 -93.3140 28 -93.3140 29 -93.2046 30 -93.2046 31 -93.2046 32 -93.2046 33 -74.3943 34 -74.3943 35 -74.3943 36 -74.3943 37 -74.5783 38 -74.5783 39 -74.5783 40 -74.5783 41 -74.5682 42 -74.5682 43 -74.5682 44 -74.5682 45 -74.7621 46 -74.7621 47 -74.7621 48 -74.7621 49 -74.5777 50 -74.5777 51 -74.5777 52 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0.054146 -0.000842 0.010103 12.74008 4.76636 2.59620 -0.054146 -0.000842 -0.010103 13.18353 -0.00000 7.65084 -0.055343 0.000000 0.006173 5.80277 -0.00000 1.70668 0.055343 -0.000000 -0.006173 12.20072 -0.00000 8.92123 0.036443 0.000000 -0.017391 6.78558 -0.00000 0.43629 -0.036443 -0.000000 0.017391 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0260626253 eV energy without entropy= -689.0260626253 energy(sigma->0) = -689.02606263 d Force = 0.2098708E-03[-0.703E-04, 0.490E-03] d Energy = 0.3178255E-03-0.108E-03 d Force =-0.5766432E-01[-0.563E-01,-0.590E-01] d Ewald = 0.6650024E-01-0.124E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1219046E-02 (-0.3084741E+00) number of electron 559.9999970 magnetization augmentation part 35.1315227 magnetization free energy = -0.676587788094E+03 energy without entropy= -0.676587788094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5747697E-02 (-0.6895499E-02) number of electron 559.9999970 magnetization augmentation part 35.1286958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.676593535791E+03 energy without entropy= -0.676593535791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5277753E-03 (-0.1340615E-03) number of electron 559.9999970 magnetization augmentation part 35.1263475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 1.0522 1.8544 free energy = -0.676593008016E+03 energy without entropy= -0.676593008016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1463979E-03 (-0.9022324E-04) number of electron 559.9999970 magnetization augmentation part 35.1255661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 2.1855 1.0422 1.0422 free energy = -0.676592861618E+03 energy without entropy= -0.676592861618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.2580375E-05 (-0.1549365E-04) number of electron 559.9999970 magnetization augmentation part 35.1260562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.4088 1.1092 1.1092 0.8300 free energy = -0.676592864198E+03 energy without entropy= -0.676592864198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.8313145E-06 (-0.2072425E-05) number of electron 559.9999970 magnetization augmentation part 35.1260562 magnetization free energy = -0.676592865029E+03 energy without entropy= -0.676592865029E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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: 2937819 Edisp (eV): -12.43745 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1137.91930 1137.91930 1137.91930 Ewald -5281.27707 -8254.24782 -7178.89273 -0.00000 0.00000 380.78803 Hartree 5933.26286 3953.32233 4396.15007 -0.00000 0.00003 259.90547 E(xc) -2508.54563 -2513.31131 -2509.68366 0.00013 0.00001 1.19056 Local -8911.29846 -4177.40950 -5480.90640 0.00116 -0.00003 -622.31127 n-local -686.04960 -695.27563 -685.81014 0.00376 -0.00059 -2.11716 augment 157.29819 171.00696 156.26090 -0.00093 -0.00010 -0.39269 Kinetic 10172.59709 10393.75764 10178.80895 0.06730 0.00053 -17.51402 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91190 -14.94197 -13.71079 -0.00000 0.00000 0.45499 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-0.000000 0.003763 2.95301 -0.00000 8.82615 -0.009539 -0.000000 -0.004046 16.03405 -0.00000 0.53324 0.009539 -0.000000 0.004046 22.99985 4.93986 7.80592 0.019072 -0.004889 0.020470 15.87814 4.93986 1.37823 -0.019072 -0.004889 -0.020470 5.93268 3.06802 1.46585 -0.019072 0.004889 -0.020470 13.05438 3.06802 7.89354 0.019072 0.004889 0.020470 9.49353 -0.00000 4.67970 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.52080 4.00394 4.72351 0.000000 -0.000000 -0.000000 14.46626 4.00394 4.63589 0.000000 -0.000000 -0.000000 19.70814 4.01857 2.17433 -0.021723 -0.024442 -0.013420 19.16984 4.01857 7.00982 0.021723 -0.024442 0.013420 9.22438 3.98931 7.09744 0.021723 0.024442 0.013420 9.76268 3.98931 2.26195 -0.021723 0.024442 -0.013420 21.33548 5.27658 4.73496 -0.003242 0.003313 -0.001188 17.54251 5.27658 4.44920 0.003242 0.003313 0.001188 7.59705 2.73130 4.53682 0.003242 -0.003313 0.001188 11.39001 2.73130 4.82258 -0.003242 -0.003313 -0.001188 17.05048 2.74749 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-0.009506 -0.034380 20.19924 1.69217 6.99111 -0.005809 0.009201 0.003849 18.67874 1.69217 2.19305 0.005809 0.009201 -0.003849 8.73328 6.31571 2.28067 0.005809 -0.009201 -0.003849 10.25378 6.31571 7.07872 -0.005809 -0.009201 0.003849 3.69471 2.02990 3.08431 0.022207 -0.021689 0.004129 15.29235 2.02990 6.27508 -0.022207 -0.021689 -0.004129 25.23781 5.97798 6.18746 -0.022207 0.021689 -0.004129 13.64018 5.97798 2.99669 0.022207 0.021689 0.004129 22.68582 3.23740 2.51169 -0.023322 -0.005491 0.007143 16.19217 3.23740 6.67246 0.023322 -0.005491 -0.007143 6.24670 4.77048 6.76008 0.023322 0.005491 -0.007143 12.74036 4.77048 2.59931 -0.023322 0.005491 0.007143 13.18529 -0.00000 7.64991 0.001375 -0.000000 -0.010572 5.80177 -0.00000 1.70949 -0.001375 -0.000000 0.010572 12.20412 -0.00000 8.92003 0.034901 -0.000000 -0.009832 6.78294 -0.00000 0.43937 -0.034901 -0.000000 0.009832 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0303170093 eV energy without entropy= -689.0303170093 energy(sigma->0) = -689.03031701 d Force = 0.3769444E-02[ 0.220E-02, 0.534E-02] d Energy = 0.4254384E-02-0.485E-03 d Force =-0.6920260E+00[-0.689E+00,-0.695E+00] d Ewald =-0.2140563E+01 0.145E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004254 1 .order -0.004210 -0.005836 -0.002584 (g-gl).g = 0.136E-01 g.g = 0.135E-01 gl.gl = 0.126E-01 g(Force) = 0.130E-01 g(Stress)= 0.548E-03 ortho = 0.178E-03 gamma = 1.08167 trial = 0.42586 opt step = 0.72313 (harmonic = 0.76426) maximal distance =0.01063970 next E = -689.031234 (d E = -0.00517) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1650403E-02 (-0.1505144E+00) number of electron 559.9999967 magnetization augmentation part 35.1275430 magnetization free energy = -0.676591213796E+03 energy without entropy= -0.676591213796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2814180E-02 (-0.3375903E-02) number of electron 559.9999967 magnetization augmentation part 35.1256053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 0.9511 free energy = -0.676594027975E+03 energy without entropy= -0.676594027975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2558369E-03 (-0.6547939E-04) number of electron 559.9999967 magnetization augmentation part 35.1240809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 1.0506 1.8612 free energy = -0.676593772138E+03 energy without entropy= -0.676593772138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7059451E-04 (-0.4416208E-04) number of electron 559.9999967 magnetization augmentation part 35.1235755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 2.1887 1.0382 1.0382 free energy = -0.676593701544E+03 energy without entropy= -0.676593701544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9477953E-06 (-0.7587034E-05) number of electron 559.9999967 magnetization augmentation part 35.1235755 magnetization free energy = -0.676593702492E+03 energy without entropy= -0.676593702492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4348 2 -35.4348 3 -35.0971 4 -35.0971 5 -35.0006 6 -35.0006 7 -35.0006 8 -35.0006 9 -39.0145 10 -39.1853 11 -39.0084 12 -39.0084 13 -39.0078 14 -39.0078 15 -39.0078 16 -39.0078 17 -95.1036 18 -95.1036 19 -95.1036 20 -95.1036 21 -94.8296 22 -94.8296 23 -94.8296 24 -94.8296 25 -93.8118 26 -93.8118 27 -93.3176 28 -93.3176 29 -93.2052 30 -93.2052 31 -93.2052 32 -93.2052 33 -74.3865 34 -74.3865 35 -74.3865 36 -74.3865 37 -74.6014 38 -74.6014 39 -74.6014 40 -74.6014 41 -74.5832 42 -74.5832 43 -74.5832 44 -74.5832 45 -74.7580 46 -74.7580 47 -74.7580 48 -74.7580 49 -74.5652 50 -74.5652 51 -74.5652 52 -74.5652 53 -74.4827 54 -74.4827 55 -74.4827 56 -74.4827 57 -74.6653 58 -74.6653 59 -74.6653 60 -74.6653 61 -74.1400 62 -74.1400 63 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-.355E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45464 -0.00000 3.90121 -0.007514 -0.000000 0.000766 5.53295 -0.00000 5.45949 0.007514 -0.000000 -0.000766 2.95450 -0.00000 8.82687 -0.008460 -0.000000 -0.004129 16.03309 -0.00000 0.53383 0.008460 -0.000000 0.004129 22.99865 4.94250 7.80878 0.020219 -0.006615 0.021344 15.87871 4.94250 1.38015 -0.020219 -0.006615 -0.021344 5.93382 3.06824 1.46604 -0.020219 0.006615 -0.021344 13.05377 3.06824 7.89467 0.020219 0.006615 0.021344 9.49380 -0.00000 4.68035 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.52135 4.00537 4.72329 -0.000000 -0.000000 0.000000 14.46624 4.00537 4.63741 -0.000000 -0.000000 0.000000 19.70666 4.01975 2.17808 -0.017580 -0.023192 -0.023736 19.17070 4.01975 7.01085 0.017580 -0.023192 0.023736 9.22582 3.99099 7.09673 0.017580 0.023192 0.023736 9.76178 3.99099 2.26397 -0.017580 0.023192 -0.023736 21.33500 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12.20650 -0.00000 8.91919 0.033769 -0.000000 -0.004958 6.78110 -0.00000 0.44151 -0.033769 -0.000000 0.004958 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0313909624 eV energy without entropy= -689.0313909624 energy(sigma->0) = -689.03139096 d Force = 0.8171700E-03[ 0.967E-04, 0.154E-02] d Energy = 0.1073953E-02-0.257E-03 d Force =-0.4782944E+00[-0.477E+00,-0.480E+00] d Ewald =-0.1486264E+01 0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2082692E-02 (-0.2733768E+00) number of electron 559.9999962 magnetization augmentation part 35.1342667 magnetization free energy = -0.676595784236E+03 energy without entropy= -0.676595784236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4730026E-02 (-0.6158812E-02) number of electron 559.9999962 magnetization augmentation part 35.1266279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.676600514262E+03 energy without entropy= -0.676600514262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.5741533E-03 (-0.1354918E-03) number of electron 559.9999962 magnetization augmentation part 35.1251866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 1.0468 1.8279 free energy = -0.676599940108E+03 energy without entropy= -0.676599940108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1792554E-03 (-0.7988342E-04) number of electron 559.9999962 magnetization augmentation part 35.1262415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 2.2028 1.0082 1.0082 free energy = -0.676599760853E+03 energy without entropy= -0.676599760853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1173794E-05 (-0.1328168E-04) number of electron 559.9999962 magnetization augmentation part 35.1260523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 2.3173 1.1128 1.1128 0.8353 free energy = -0.676599762027E+03 energy without entropy= -0.676599762027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1403641E-05 (-0.2131141E-05) number of electron 559.9999962 magnetization augmentation part 35.1260523 magnetization free energy = -0.676599760623E+03 energy without entropy= -0.676599760623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4397 2 -35.4397 3 -35.0961 4 -35.0961 5 -35.0047 6 -35.0047 7 -35.0047 8 -35.0047 9 -39.0361 10 -39.1749 11 -39.0120 12 -39.0120 13 -39.0024 14 -39.0024 15 -39.0024 16 -39.0024 17 -95.1030 18 -95.1030 19 -95.1030 20 -95.1030 21 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15.28959 2.03051 6.27401 -0.016905 0.004452 -0.001889 25.23301 5.98479 6.19034 -0.016905 -0.004452 -0.001889 13.64073 5.98479 3.00526 0.016905 -0.004452 0.001889 22.68322 3.23755 2.52120 -0.008125 -0.012653 0.016971 16.19052 3.23755 6.67441 0.008125 -0.012653 -0.016971 6.24710 4.77776 6.75807 0.008125 0.012653 -0.016971 12.73980 4.77776 2.60486 -0.008125 0.012653 0.016971 13.18808 -0.00000 7.64841 0.071278 -0.000000 -0.024691 5.79882 -0.00000 1.71452 -0.071278 -0.000000 0.024691 12.20938 -0.00000 8.91857 0.035911 -0.000000 0.034196 6.77752 -0.00000 0.44436 -0.035911 -0.000000 -0.034196 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0352938839 eV energy without entropy= -689.0352938839 energy(sigma->0) = -689.03529388 d Force = 0.3563565E-02[ 0.159E-02, 0.554E-02] d Energy = 0.3902922E-02-0.339E-03 d Force =-0.6402537E+01[-0.641E+01,-0.640E+01] d Ewald =-0.8637494E+01 0.223E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003903 1 .order -0.003890 -0.005965 -0.001814 (g-gl).g = 0.102E-01 g.g = 0.114E-01 gl.gl = 0.135E-01 g(Force) = 0.112E-01 g(Stress)= 0.278E-03 ortho = 0.112E-02 gamma = 0.75834 trial = 0.48532 opt step = 0.69740 (harmonic = 0.69740) maximal distance =0.00787737 next E = -689.035677 (d E = -0.00429) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6091113E-03 (-0.5229772E-01) number of electron 559.9999960 magnetization augmentation part 35.1305746 magnetization free energy = -0.676600371138E+03 energy without entropy= -0.676600371138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9096017E-03 (-0.1183549E-02) number of electron 559.9999960 magnetization augmentation part 35.1272021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.676601280740E+03 energy without entropy= -0.676601280740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1102783E-03 (-0.2595463E-04) number of electron 559.9999960 magnetization augmentation part 35.1266600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 1.0469 1.8354 free energy = -0.676601170461E+03 energy without entropy= -0.676601170461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3649206E-04 (-0.1562082E-04) number of electron 559.9999960 magnetization augmentation part 35.1271462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 2.2111 1.0042 1.0042 free energy = -0.676601133969E+03 energy without entropy= -0.676601133969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.7397030E-06 (-0.2562795E-05) number of electron 559.9999960 magnetization augmentation part 35.1271462 magnetization free energy = -0.676601133230E+03 energy without entropy= -0.676601133230E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4425 2 -35.4425 3 -35.0957 4 -35.0957 5 -35.0068 6 -35.0068 7 -35.0068 8 -35.0068 9 -39.0465 10 -39.1696 11 -39.0137 12 -39.0137 13 -38.9994 14 -38.9994 15 -38.9994 16 -38.9994 17 -95.1029 18 -95.1029 19 -95.1029 20 -95.1029 21 -94.8233 22 -94.8233 23 -94.8233 24 -94.8233 25 -93.8116 26 -93.8116 27 -93.3235 28 -93.3235 29 -93.2150 30 -93.2150 31 -93.2150 32 -93.2150 33 -74.3863 34 -74.3863 35 -74.3863 36 -74.3863 37 -74.5835 38 -74.5835 39 -74.5835 40 -74.5835 41 -74.5769 42 -74.5769 43 -74.5769 44 -74.5769 45 -74.7786 46 -74.7786 47 -74.7786 48 -74.7786 49 -74.5467 50 -74.5467 51 -74.5467 52 -74.5467 53 -74.4643 54 -74.4642 55 -74.4643 56 -74.4642 57 -74.6734 58 -74.6734 59 -74.6734 60 -74.6734 61 -74.1533 62 -74.1533 63 -74.1533 64 -74.1533 65 -75.1762 66 -75.1762 67 -74.8320 68 -74.8320 69 -75.0620 70 -75.0620 71 -75.0620 72 -75.0620 73 -74.8276 74 -74.8276 75 -74.8276 76 -74.8276 77 -75.2790 78 -75.2790 79 -75.2790 80 -75.2790 81 -75.0980 82 -75.0980 83 -75.0980 84 -75.0980 85 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0357049481 eV energy without entropy= -689.0357049481 energy(sigma->0) = -689.03570495 d Force = 0.3167800E-03[-0.609E-04, 0.695E-03] d Energy = 0.4110642E-03-0.943E-04 d Force =-0.2799586E+01[-0.280E+01,-0.280E+01] d Ewald =-0.3774779E+01 0.975E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4461270E-02 (-0.1675530E+00) number of electron 559.9999957 magnetization augmentation part 35.1383416 magnetization free energy = -0.676605595239E+03 energy without entropy= -0.676605595239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2764202E-02 (-0.3881483E-02) number of electron 559.9999957 magnetization augmentation part 35.1279296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 0.9539 free energy = -0.676608359441E+03 energy without entropy= -0.676608359441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3430798E-03 (-0.8988129E-04) number of electron 559.9999957 magnetization augmentation part 35.1263602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 1.0868 1.6649 free energy = -0.676608016361E+03 energy without entropy= -0.676608016361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1045117E-03 (-0.4993972E-04) number of electron 559.9999957 magnetization augmentation part 35.1279244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.1089 1.0010 1.0010 free energy = -0.676607911849E+03 energy without entropy= -0.676607911849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.5126472E-05 (-0.7926387E-05) number of electron 559.9999957 magnetization augmentation part 35.1279244 magnetization free energy = -0.676607906723E+03 energy without entropy= -0.676607906723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4420 2 -35.4420 3 -35.0939 4 -35.0939 5 -35.0071 6 -35.0071 7 -35.0071 8 -35.0071 9 -39.0504 10 -39.1761 11 -39.0188 12 -39.0188 13 -39.0028 14 -39.0028 15 -39.0028 16 -39.0028 17 -95.1025 18 -95.1025 19 -95.1025 20 -95.1025 21 -94.8229 22 -94.8229 23 -94.8229 24 -94.8229 25 -93.8116 26 -93.8116 27 -93.3272 28 -93.3272 29 -93.2159 30 -93.2159 31 -93.2159 32 -93.2159 33 -74.3858 34 -74.3858 35 -74.3858 36 -74.3858 37 -74.5901 38 -74.5901 39 -74.5901 40 -74.5901 41 -74.5799 42 -74.5799 43 -74.5799 44 -74.5799 45 -74.7746 46 -74.7746 47 -74.7746 48 -74.7746 49 -74.5530 50 -74.5530 51 -74.5530 52 -74.5530 53 -74.4688 54 -74.4688 55 -74.4688 56 -74.4688 57 -74.6712 58 -74.6712 59 -74.6712 60 -74.6712 61 -74.1431 62 -74.1431 63 -74.1431 64 -74.1431 65 -75.1879 66 -75.1879 67 -74.8385 68 -74.8385 69 -75.0605 70 -75.0605 71 -75.0605 72 -75.0605 73 -74.8290 74 -74.8290 75 -74.8290 76 -74.8290 77 -75.2874 78 -75.2874 79 -75.2874 80 -75.2874 81 -75.1036 82 -75.1036 83 -75.1036 84 -75.1036 85 -75.0529 86 -75.0529 87 -38.7264 88 -38.7264 89 -39.0762 90 -39.0762 91 -37.9804 92 -37.9804 93 -38.9550 94 -38.9550 95 -38.2156 96 -38.2156 97 -38.2156 98 -38.2156 99 -38.5118 100 -38.5118 101 -38.5118 102 -38.5118 103 -38.2182 104 -38.2182 105 -38.2182 106 -38.2182 107 -38.4800 108 -38.4801 109 -38.4800 110 -38.4801 111 -39.0399 112 -39.0398 113 -39.0399 114 -39.0398 115 -38.7468 116 -38.7468 117 -38.7468 118 -38.7468 119 -38.5958 120 -38.5957 121 -38.5958 122 -38.5957 123 -38.4343 124 -38.4343 125 -38.4343 126 -38.4343 127 -38.5611 128 -38.5611 129 -38.7261 130 -38.7261 E-fermi : -0.2198 XC(G=0): -8.5658 alpha+bet : -7.7585 Fermi energy: -0.2197980393 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1616 2.00000 2 -28.1616 2.00000 3 -27.8299 2.00000 4 -27.8298 2.00000 5 -27.7383 2.00000 6 -27.7382 2.00000 7 -27.7328 2.00000 8 -27.7327 2.00000 9 -23.5324 2.00000 10 -23.5232 2.00000 11 -23.4667 2.00000 12 -23.4635 2.00000 13 -23.2249 2.00000 14 -23.2191 2.00000 15 -23.1657 2.00000 16 -23.1611 2.00000 17 -20.0694 2.00000 18 -20.0414 2.00000 19 -20.0039 2.00000 20 -19.9761 2.00000 21 -19.9319 2.00000 22 -19.9115 2.00000 23 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0.009155 -0.003360 -0.005184 15.28684 2.03123 6.27367 -0.009155 -0.003360 0.005184 25.22863 5.99022 6.19274 -0.009155 0.003360 0.005184 13.64134 5.99022 3.01147 0.009155 0.003360 -0.005184 22.68074 3.23772 2.52846 -0.015575 -0.017847 0.011400 16.18923 3.23772 6.67576 0.015575 -0.017847 -0.011400 6.24744 4.78373 6.75668 0.015575 0.017847 -0.011400 12.73895 4.78373 2.60938 -0.015575 0.017847 0.011400 13.19154 -0.00000 7.64726 0.050187 0.000000 -0.014745 5.79485 -0.00000 1.71881 -0.050187 0.000000 0.014745 12.21376 -0.00000 8.91893 0.036462 0.000000 0.033938 6.77263 -0.00000 0.44714 -0.036462 0.000000 -0.033938 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0389617435 eV energy without entropy= -689.0389617435 energy(sigma->0) = -689.03896174 d Force = 0.3060717E-02[ 0.214E-02, 0.398E-02] d Energy = 0.3256795E-02-0.196E-03 d Force =-0.6332379E+01[-0.634E+01,-0.633E+01] d Ewald =-0.9036044E+01 0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003257 1 .order -0.003234 -0.004153 -0.002314 (g-gl).g = 0.142E-01 g.g = 0.131E-01 gl.gl = 0.114E-01 g(Force) = 0.129E-01 g(Stress)= 0.151E-03 ortho = 0.271E-04 gamma = 1.24174 trial = 0.31661 opt step = 0.71490 (harmonic = 0.71490) maximal distance =0.01024368 next E = -689.040394 (d E = -0.00469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2238915E-02 (-0.2649268E+00) number of electron 559.9999954 magnetization augmentation part 35.1423494 magnetization free energy = -0.676610150764E+03 energy without entropy= -0.676610150764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4375450E-02 (-0.6136904E-02) number of electron 559.9999954 magnetization augmentation part 35.1293357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.676614526214E+03 energy without entropy= -0.676614526214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.5410280E-03 (-0.1420638E-03) number of electron 559.9999954 magnetization augmentation part 35.1273566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 1.0853 1.6720 free energy = -0.676613985186E+03 energy without entropy= -0.676613985186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1656661E-03 (-0.7867098E-04) number of electron 559.9999954 magnetization augmentation part 35.1293208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.1217 0.9990 0.9990 free energy = -0.676613819520E+03 energy without entropy= -0.676613819520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.7350522E-05 (-0.1269825E-04) number of electron 559.9999954 magnetization augmentation part 35.1295946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.3951 1.0826 1.0826 0.8362 free energy = -0.676613812170E+03 energy without entropy= -0.676613812170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1388937E-05 (-0.2145703E-05) number of electron 559.9999954 magnetization augmentation part 35.1295946 magnetization free energy = -0.676613810781E+03 energy without entropy= -0.676613810781E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4404 2 -35.4404 3 -35.0910 4 -35.0910 5 -35.0065 6 -35.0065 7 -35.0065 8 -35.0065 9 -39.0544 10 -39.1862 11 -39.0250 12 -39.0250 13 -39.0074 14 -39.0074 15 -39.0074 16 -39.0074 17 -95.1022 18 -95.1022 19 -95.1022 20 -95.1022 21 -94.8231 22 -94.8231 23 -94.8231 24 -94.8231 25 -93.8121 26 -93.8121 27 -93.3325 28 -93.3325 29 -93.2165 30 -93.2165 31 -93.2165 32 -93.2165 33 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2.00000 234 -1.5777 2.00000 235 -1.5457 2.00000 236 -1.5029 2.00000 237 -1.4112 2.00000 238 -1.4038 2.00000 239 -1.3980 2.00000 240 -1.3328 2.00000 241 -1.2953 2.00000 242 -1.2909 2.00000 243 -1.2877 2.00000 244 -1.2798 2.00000 245 -1.2467 2.00000 246 -1.2060 2.00000 247 -1.2012 2.00000 248 -1.1866 2.00000 249 -1.1811 2.00000 250 -1.1496 2.00000 251 -1.1242 2.00000 252 -1.0886 2.00000 253 -1.0846 2.00000 254 -1.0581 2.00000 255 -1.0579 2.00000 256 -1.0410 2.00000 257 -1.0275 2.00000 258 -1.0166 2.00000 259 -1.0084 2.00000 260 -0.9887 2.00000 261 -0.9643 2.00000 262 -0.9629 2.00000 263 -0.9536 2.00000 264 -0.9496 2.00000 265 -0.9478 2.00000 266 -0.9401 2.00000 267 -0.8806 2.00000 268 -0.8710 2.00000 269 -0.8461 2.00000 270 -0.8212 2.00000 271 -0.7836 2.00000 272 -0.7782 2.00000 273 -0.7766 2.00000 274 -0.7550 2.00000 275 -0.6755 2.00000 276 -0.6748 2.00000 277 -0.6741 2.00000 278 -0.6673 2.00000 279 -0.4868 2.00000 280 -0.4735 2.00000 281 4.4833 0.00000 282 5.6144 0.00000 283 5.8010 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3.23784 2.53451 -0.021297 -0.022717 0.005512 16.18838 3.23784 6.67686 0.021297 -0.022717 -0.005512 6.24784 4.78883 6.75557 0.021297 0.022717 -0.005512 12.73829 4.78883 2.61322 -0.021297 0.022717 0.005512 13.19504 -0.00000 7.64628 0.008136 -0.000000 -0.000941 5.79109 -0.00000 1.72251 -0.008136 -0.000000 0.000941 12.21768 -0.00000 8.91973 0.036252 -0.000000 0.013697 6.76845 -0.00000 0.44906 -0.036252 -0.000000 -0.013697 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0403844899 eV energy without entropy= -689.0403844899 energy(sigma->0) = -689.04038449 d Force = 0.1197276E-02[-0.297E-03, 0.269E-02] d Energy = 0.1422746E-02-0.225E-03 d Force =-0.7978899E+01[-0.799E+01,-0.797E+01] d Ewald =-0.1137173E+02 0.339E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6527228E-02 (-0.2001358E+00) number of electron 559.9999951 magnetization augmentation part 35.1430604 magnetization free energy = -0.676620339398E+03 energy without entropy= -0.676620339398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2924347E-02 (-0.4626798E-02) number of electron 559.9999951 magnetization augmentation part 35.1286806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.0400 free energy = -0.676623263745E+03 energy without entropy= -0.676623263745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4857464E-03 (-0.1324285E-03) number of electron 559.9999951 magnetization augmentation part 35.1240438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 1.0520 1.7926 free energy = -0.676622777999E+03 energy without entropy= -0.676622777999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1196601E-03 (-0.5716743E-04) number of electron 559.9999951 magnetization augmentation part 35.1259392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 2.2170 1.0080 1.0080 free energy = -0.676622658339E+03 energy without entropy= -0.676622658339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1986329E-05 (-0.9299953E-05) number of electron 559.9999951 magnetization augmentation part 35.1259392 magnetization free energy = -0.676622656352E+03 energy without entropy= -0.676622656352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4417 2 -35.4417 3 -35.0921 4 -35.0921 5 -35.0125 6 -35.0125 7 -35.0125 8 -35.0125 9 -39.0576 10 -39.1814 11 -39.0356 12 -39.0356 13 -39.0062 14 -39.0062 15 -39.0062 16 -39.0062 17 -95.1073 18 -95.1073 19 -95.1073 20 -95.1073 21 -94.8235 22 -94.8235 23 -94.8235 24 -94.8235 25 -93.8163 26 -93.8163 27 -93.3300 28 -93.3300 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.3800 34 -74.3800 35 -74.3800 36 -74.3800 37 -74.6011 38 -74.6011 39 -74.6011 40 -74.6011 41 -74.5871 42 -74.5871 43 -74.5871 44 -74.5871 45 -74.7708 46 -74.7708 47 -74.7708 48 -74.7708 49 -74.5555 50 -74.5555 51 -74.5555 52 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6.75520 0.021686 0.026150 -0.005275 12.73690 4.79386 2.61649 -0.021686 0.026150 0.005275 13.19753 -0.00000 7.64602 -0.003299 -0.000000 0.002149 5.78758 -0.00000 1.72566 0.003299 -0.000000 -0.002149 12.22104 -0.00000 8.92141 0.035534 -0.000000 -0.032773 6.76407 -0.00000 0.45027 -0.035534 -0.000000 0.032773 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0432397364 eV energy without entropy= -689.0432397364 energy(sigma->0) = -689.04323974 d Force = 0.2683374E-02[ 0.108E-02, 0.429E-02] d Energy = 0.2855247E-02-0.172E-03 d Force =-0.2967436E+01[-0.297E+01,-0.296E+01] d Ewald =-0.7159500E+01 0.419E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002855 1 .order -0.002793 -0.004553 -0.001032 (g-gl).g = 0.110E-01 g.g = 0.118E-01 gl.gl = 0.131E-01 g(Force) = 0.115E-01 g(Stress)= 0.393E-03 ortho =-0.421E-03 gamma = 0.83826 trial = 0.39627 opt step = 0.49862 (harmonic = 0.51238) maximal distance =0.00614874 next E = -689.043374 (d E = -0.00299) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1542516E-02 (-0.1336171E-01) number of electron 559.9999950 magnetization augmentation part 35.1302863 magnetization free energy = -0.676624200854E+03 energy without entropy= -0.676624200854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2020314E-03 (-0.3134534E-03) number of electron 559.9999950 magnetization augmentation part 35.1266427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 1.0597 free energy = -0.676624402886E+03 energy without entropy= -0.676624402886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3153630E-04 (-0.8423604E-05) number of electron 559.9999950 magnetization augmentation part 35.1255402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0357 1.8752 free energy = -0.676624371350E+03 energy without entropy= -0.676624371350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8617688E-05 (-0.3903459E-05) number of electron 559.9999950 magnetization augmentation part 35.1255402 magnetization free energy = -0.676624362732E+03 energy without entropy= -0.676624362732E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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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 -14.714 0.111 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.111 -2.134 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.773 0.000 -0.000 -16.525 0.000 -0.000 -0.000 -0.001 0.000 -16.775 0.001 0.000 -16.527 0.001 -0.001 -0.001 -0.000 0.001 -16.774 -0.000 0.001 -16.527 -0.000 -0.000 -16.525 0.000 -0.000 -16.274 0.000 -0.000 -0.000 -0.001 0.000 -16.527 0.001 0.000 -16.276 0.001 -0.001 -0.001 -0.000 0.001 -16.527 -0.000 0.001 -16.276 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -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 -0.001 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 2.000 -0.006 0.000 -0.013 -0.025 0.000 0.013 0.025 0.000 0.000 0.000 -0.000 0.000 -0.006 0.213 0.000 0.077 0.009 0.000 -0.068 0.004 0.000 0.000 0.000 -0.001 0.001 0.000 0.000 3.273 0.000 0.000 -1.256 0.000 0.000 0.032 0.009 0.000 0.000 0.000 -0.013 0.077 0.000 3.157 -0.015 0.000 -1.166 0.021 0.000 0.000 0.030 -0.013 -0.006 -0.025 0.009 0.000 -0.015 3.258 0.000 0.021 -1.253 0.000 0.000 -0.017 -0.010 -0.010 0.000 0.000 -1.256 0.000 0.000 1.250 0.000 0.000 -0.025 -0.008 0.000 0.000 0.000 0.013 -0.068 0.000 -1.166 0.021 0.000 1.184 -0.026 0.000 0.000 -0.024 0.014 0.006 0.025 0.004 0.000 0.021 -1.253 0.000 -0.026 1.258 0.000 0.000 0.013 0.009 0.011 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.030 -0.017 0.000 -0.024 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.006 -0.010 0.000 0.006 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2932651 Edisp (eV): -12.41903 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.03868 1136.03868 1136.03868 Ewald -5256.16271 -8220.28621 -7194.65284 0.00000 -0.00000 367.41260 Hartree 5959.18668 3971.67397 4388.60491 -0.00000 0.00001 254.00222 E(xc) -2508.49925 -2513.21322 -2509.65137 0.00014 0.00001 1.15043 Local -8961.68825 -4225.16805 -5457.30769 0.00120 -0.00001 -604.93719 n-local -685.94504 -695.01629 -686.11385 0.00363 -0.00052 -2.21202 augment 157.41203 170.85681 156.34641 -0.00140 -0.00031 -0.27386 Kinetic 10173.54300 10389.92172 10180.68963 0.06701 0.00051 -15.64057 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93491 -14.99375 -13.68560 -0.00000 0.00000 0.45140 ------------------------------------------------------------------------------------- Total -0.04977 -0.18634 0.26830 0.00000 0.00000 -0.04699 in kB -0.05246 -0.19642 0.28281 0.00000 0.00000 -0.04953 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1519.96 direct lattice vectors reciprocal lattice vectors 19.877779925 0.000000000 -0.153482747 0.050343866 -0.062244075 0.004719067 9.938889962 8.032893046 -0.076741373 0.000000000 0.124488151 0.000000000 -0.892927414 0.000000000 9.525912996 0.000811147 0.000000000 0.105052849 length of vectors 19.878372461 12.779467658 9.567671492 0.080194136 0.124488151 0.105055980 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.45058 -0.035298 0.000000 0.044260 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0433921397 eV energy without entropy= -689.0433921397 energy(sigma->0) = -689.04339214 d Force = 0.1517447E-03[ 0.256E-04, 0.278E-03] d Energy = 0.1524033E-03-0.659E-06 d Force =-0.7683621E+00[-0.769E+00,-0.768E+00] d Ewald =-0.1850634E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4033451E-02 (-0.6431758E-01) number of electron 559.9999949 magnetization augmentation part 35.1318617 magnetization free energy = -0.676628404801E+03 energy without entropy= -0.676628404801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1020153E-02 (-0.1514858E-02) number of electron 559.9999949 magnetization augmentation part 35.1245550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 1.0803 free energy = -0.676629424954E+03 energy without entropy= -0.676629424954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1426846E-03 (-0.4341926E-04) number of electron 559.9999949 magnetization augmentation part 35.1222087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 1.0385 1.8943 free energy = -0.676629282269E+03 energy without entropy= -0.676629282269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3225269E-04 (-0.2013384E-04) number of electron 559.9999949 magnetization augmentation part 35.1229270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.2343 1.0213 1.0213 free energy = -0.676629250016E+03 energy without entropy= -0.676629250016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1843357E-05 (-0.3213726E-05) number of electron 559.9999949 magnetization augmentation part 35.1229270 magnetization free energy = -0.676629248173E+03 energy without entropy= -0.676629248173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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------------------------------------------------------------------------------------- Total -0.48355 -0.43961 0.20562 0.00000 0.00000 -0.09661 in kB -0.50958 -0.46328 0.21669 0.00000 0.00000 -0.10182 external pressure = -0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1520.33 direct lattice vectors reciprocal lattice vectors 19.876317221 0.000000000 -0.152074621 0.050347208 -0.062226728 0.004715312 9.938158610 8.035132434 -0.076037310 0.000000000 0.124453456 0.000000000 -0.892184680 0.000000000 9.526200470 0.000803734 0.000000000 0.105048921 length of vectors 19.876898977 12.780302480 9.567888425 0.080182549 0.124453456 0.105051996 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.420E-05 0.503E+02 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1.70023 6.99474 0.036476 0.014764 -0.011073 18.67202 1.70023 2.22731 -0.036476 0.014764 0.011073 8.73386 6.33490 2.30335 -0.036476 -0.014764 0.011073 10.25027 6.33490 7.07078 0.036476 -0.014764 -0.011073 3.70400 2.03237 3.09942 -0.003389 0.006213 -0.012591 15.28013 2.03237 6.27470 0.003389 0.006213 0.012591 25.21829 6.00276 6.19866 0.003389 -0.006213 0.012591 13.64216 6.00276 3.02339 -0.003389 -0.006213 -0.012591 22.67344 3.23705 2.54304 -0.006081 -0.028477 0.013275 16.18701 3.23705 6.67901 0.006081 -0.028477 -0.013275 6.24885 4.79809 6.75505 0.006081 0.028477 -0.013275 12.73529 4.79809 2.61908 -0.006081 0.028477 0.013275 13.19914 -0.00000 7.64611 0.010704 0.000000 0.001758 5.78499 -0.00000 1.72802 -0.010704 0.000000 -0.001758 12.22415 -0.00000 8.92208 0.034894 0.000000 0.000340 6.75999 -0.00000 0.45205 -0.034894 0.000000 -0.000340 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0452138868 eV energy without entropy= -689.0452138868 energy(sigma->0) = -689.04521389 d Force = 0.1850091E-02[ 0.108E-02, 0.262E-02] d Energy = 0.1821747E-02 0.283E-04 d Force =-0.5577411E+00[-0.563E+00,-0.552E+00] d Ewald =-0.2677259E+01 0.212E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001822 1 .order -0.001781 -0.002572 -0.000989 (g-gl).g = 0.562E-02 g.g = 0.620E-02 gl.gl = 0.118E-01 g(Force) = 0.616E-02 g(Stress)= 0.422E-04 ortho =-0.669E-04 gamma = 0.47475 trial = 0.41674 opt step = 0.62771 (harmonic = 0.67713) maximal distance =0.00381318 next E = -689.045470 (d E = -0.00208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1615850E-02 (-0.1648833E-01) number of electron 559.9999948 magnetization augmentation part 35.1265291 magnetization free energy = -0.676630865866E+03 energy without entropy= -0.676630865866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2679714E-03 (-0.3919272E-03) number of electron 559.9999948 magnetization augmentation part 35.1228934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 1.0827 free energy = -0.676631133837E+03 energy without entropy= -0.676631133837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3657742E-04 (-0.1065712E-04) number of electron 559.9999948 magnetization augmentation part 35.1217378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 1.0361 1.9300 free energy = -0.676631097260E+03 energy without entropy= -0.676631097260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9401243E-05 (-0.5154494E-05) number of electron 559.9999948 magnetization augmentation part 35.1217378 magnetization free energy = -0.676631087859E+03 energy without entropy= -0.676631087859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4465 2 -35.4465 3 -35.0894 4 -35.0894 5 -35.0154 6 -35.0154 7 -35.0154 8 -35.0154 9 -39.0798 10 -39.1776 11 -39.0394 12 -39.0394 13 -39.0074 14 -39.0074 15 -39.0074 16 -39.0074 17 -95.1147 18 -95.1147 19 -95.1147 20 -95.1147 21 -94.8282 22 -94.8282 23 -94.8282 24 -94.8282 25 -93.8180 26 -93.8180 27 -93.3270 28 -93.3270 29 -93.2200 30 -93.2200 31 -93.2200 32 -93.2200 33 -74.3967 34 -74.3967 35 -74.3967 36 -74.3967 37 -74.6010 38 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0.109E-11 -.885E+02 -.443E+00 0.000E+00 0.816E+01 0.917E-03 0.443E-08 -.265E-03 ----------------------------------------------------------------------------------------------- -.181E-09 -.435E-10 -.185E-09 -.231E-12 -.328E-12 -.753E-12 0.888E-15 -.318E-13 -.355E-14 0.373E-11 0.107E-10 0.415E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45208 -0.00000 3.89625 -0.020131 -0.000000 0.019070 5.53169 -0.00000 5.47874 0.020131 -0.000000 -0.019070 2.96090 -0.00000 8.83682 0.005505 -0.000000 -0.003324 16.02287 -0.00000 0.53816 -0.005505 -0.000000 0.003324 22.98759 4.96137 7.83611 0.016320 -0.014404 0.012686 15.87175 4.96137 1.38752 -0.016320 -0.014404 -0.012686 5.93397 3.07489 1.46320 -0.016320 0.014404 -0.012686 13.04980 3.07489 7.91179 0.016320 0.014404 0.012686 9.49188 -0.00000 4.68749 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.52299 4.01813 4.72533 -0.000000 -0.000000 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0.017471 16.18691 3.23670 6.67934 -0.002239 -0.029128 -0.017471 6.24912 4.79956 6.75502 -0.002239 0.029128 -0.017471 12.73465 4.79956 2.61997 0.002239 0.029128 0.017471 13.19963 -0.00000 7.64618 0.019267 -0.000000 0.001123 5.78414 -0.00000 1.72880 -0.019267 -0.000000 -0.001123 12.22528 -0.00000 8.92220 0.034588 -0.000000 0.023110 6.75849 -0.00000 0.45279 -0.034588 -0.000000 -0.023110 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0454983723 eV energy without entropy= -689.0454983723 energy(sigma->0) = -689.04549837 d Force = 0.3162209E-03[ 0.844E-04, 0.548E-03] d Energy = 0.2844855E-03 0.317E-04 d Force =-0.2865404E+00[-0.288E+00,-0.285E+00] d Ewald =-0.1359040E+01 0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2524839E-02 (-0.3902965E-01) number of electron 559.9999948 magnetization augmentation part 35.1255587 magnetization free energy = -0.676633622098E+03 energy without entropy= -0.676633622098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7128149E-03 (-0.9139435E-03) number of electron 559.9999948 magnetization augmentation part 35.1226137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 0.9707 free energy = -0.676634334913E+03 energy without entropy= -0.676634334913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.6258103E-04 (-0.2156565E-04) number of electron 559.9999948 magnetization augmentation part 35.1222403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 1.0639 1.7741 free energy = -0.676634272332E+03 energy without entropy= -0.676634272332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1818452E-04 (-0.1211320E-04) number of electron 559.9999948 magnetization augmentation part 35.1227039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.1634 0.9557 0.9557 free energy = -0.676634254148E+03 energy without entropy= -0.676634254148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.3595123E-06 (-0.1732651E-05) number of electron 559.9999948 magnetization augmentation part 35.1227039 magnetization free energy = -0.676634253788E+03 energy without entropy= -0.676634253788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4472 2 -35.4472 3 -35.0897 4 -35.0897 5 -35.0157 6 -35.0157 7 -35.0157 8 -35.0157 9 -39.0830 10 -39.1766 11 -39.0394 12 -39.0394 13 -39.0067 14 -39.0067 15 -39.0067 16 -39.0067 17 -95.1140 18 -95.1140 19 -95.1140 20 -95.1140 21 -94.8296 22 -94.8296 23 -94.8296 24 -94.8296 25 -93.8179 26 -93.8179 27 -93.3271 28 -93.3271 29 -93.2208 30 -93.2208 31 -93.2208 32 -93.2208 33 -74.3939 34 -74.3939 35 -74.3939 36 -74.3939 37 -74.6035 38 -74.6035 39 -74.6035 40 -74.6035 41 -74.5880 42 -74.5880 43 -74.5880 44 -74.5880 45 -74.7824 46 -74.7824 47 -74.7824 48 -74.7824 49 -74.5633 50 -74.5633 51 -74.5633 52 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----------------------------------------------------------------------------------------------- -.116E-09 -.108E-09 -.443E-09 0.204E-12 0.200E-12 0.426E-12 -.329E-13 -.711E-14 -.107E-13 -.374E-11 -.904E-12 0.191E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44995 -0.00000 3.89653 -0.020321 0.000000 0.019457 5.53173 -0.00000 5.47977 0.020321 0.000000 -0.019457 2.96098 -0.00000 8.83806 0.006609 0.000000 -0.002975 16.02071 -0.00000 0.53823 -0.006609 -0.000000 0.002975 22.98527 4.96194 7.83859 0.014797 -0.013625 0.009866 15.86937 4.96194 1.38722 -0.014797 -0.013625 -0.009866 5.93289 3.07567 1.46247 -0.014797 0.013625 -0.009866 13.04880 3.07567 7.91383 0.014797 0.013625 0.009866 9.49084 -0.00000 4.68815 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.52260 4.01880 4.72577 0.000000 0.000000 0.000000 14.45908 4.01880 4.65053 0.000000 0.000000 0.000000 19.68661 4.02793 2.19651 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0.004521 0.023935 -0.013141 12.73271 4.80205 2.62150 -0.004521 0.023935 0.013141 13.19962 -0.00000 7.64630 0.034121 0.000000 -0.003083 5.78207 -0.00000 1.72999 -0.034121 0.000000 0.003083 12.22655 -0.00000 8.92272 0.032645 -0.000000 0.024334 6.75514 -0.00000 0.45357 -0.032645 0.000000 -0.024334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0473851139 eV energy without entropy= -689.0473851139 energy(sigma->0) = -689.04738511 d Force = 0.1881962E-02[ 0.162E-02, 0.214E-02] d Energy = 0.1886742E-02-0.478E-05 d Force =-0.2634312E+01[-0.264E+01,-0.263E+01] d Ewald =-0.3638428E+01 0.100E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001887 1 .order -0.001846 -0.002140 -0.001552 (g-gl).g = 0.735E-02 g.g = 0.739E-02 gl.gl = 0.620E-02 g(Force) = 0.707E-02 g(Stress)= 0.314E-03 ortho = 0.126E-03 gamma = 1.18542 trial = 0.28397 opt step = 0.66507 (harmonic = 1.03320) maximal distance =0.00582064 next E = -689.048524 (d E = -0.00303) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2087871E-02 (-0.7021926E-01) number of electron 559.9999949 magnetization augmentation part 35.1272362 magnetization free energy = -0.676636342019E+03 energy without entropy= -0.676636342019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1294271E-02 (-0.1647597E-02) number of electron 559.9999949 magnetization augmentation part 35.1231572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.676637636290E+03 energy without entropy= -0.676637636290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1132656E-03 (-0.3852456E-04) number of electron 559.9999949 magnetization augmentation part 35.1225314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 1.0652 1.7752 free energy = -0.676637523025E+03 energy without entropy= -0.676637523025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3255687E-04 (-0.2139765E-04) number of electron 559.9999949 magnetization augmentation part 35.1230886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.1733 0.9552 0.9552 free energy = -0.676637490468E+03 energy without entropy= -0.676637490468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1553562E-06 (-0.3199453E-05) number of electron 559.9999949 magnetization augmentation part 35.1230886 magnetization free energy = -0.676637490623E+03 energy without entropy= -0.676637490623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4479 2 -35.4479 3 -35.0911 4 -35.0911 5 -35.0167 6 -35.0167 7 -35.0167 8 -35.0167 9 -39.0855 10 -39.1754 11 -39.0398 12 -39.0398 13 -39.0055 14 -39.0055 15 -39.0055 16 -39.0055 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 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2.03250 6.27648 -0.000946 -0.002177 0.008569 25.20895 6.00691 6.20183 -0.000946 0.002177 0.008569 13.63937 6.00691 3.02692 0.000946 0.002177 -0.008569 22.66482 3.23404 2.54892 -0.013676 -0.016947 0.007350 16.18350 3.23404 6.67983 0.013676 -0.016947 -0.007350 6.24879 4.80537 6.75448 0.013676 0.016947 -0.007350 12.73010 4.80537 2.62357 -0.013676 0.016947 0.007350 13.19960 -0.00000 7.64646 0.053828 0.000000 -0.008702 5.77929 -0.00000 1.73159 -0.053828 0.000000 0.008702 12.22825 -0.00000 8.92343 0.029864 0.000000 0.025884 6.75064 -0.00000 0.45463 -0.029864 0.000000 -0.025884 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0488974151 eV energy without entropy= -689.0488974151 energy(sigma->0) = -689.04889742 d Force = 0.1649573E-02[ 0.112E-02, 0.217E-02] d Energy = 0.1512301E-02 0.137E-03 d Force =-0.3542341E+01[-0.355E+01,-0.354E+01] d Ewald =-0.4890301E+01 0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1595245E-02 (-0.2808306E+00) number of electron 559.9999951 magnetization augmentation part 35.1321723 magnetization free energy = -0.676635895223E+03 energy without entropy= -0.676635895223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5152192E-02 (-0.6570434E-02) number of electron 559.9999951 magnetization augmentation part 35.1240644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.676641047415E+03 energy without entropy= -0.676641047415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.4575167E-03 (-0.1562097E-03) number of electron 559.9999951 magnetization augmentation part 35.1225924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 1.0685 1.7603 free energy = -0.676640589898E+03 energy without entropy= -0.676640589898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1315669E-03 (-0.8473752E-04) number of electron 559.9999951 magnetization augmentation part 35.1236417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.1719 0.9549 0.9549 free energy = -0.676640458331E+03 energy without entropy= -0.676640458331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3221096E-05 (-0.1284287E-04) number of electron 559.9999951 magnetization augmentation part 35.1236467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.3440 1.0757 1.0757 0.8329 free energy = -0.676640461552E+03 energy without entropy= -0.676640461552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1423105E-06 (-0.3106033E-05) number of electron 559.9999951 magnetization augmentation part 35.1236467 magnetization free energy = -0.676640461410E+03 energy without entropy= -0.676640461410E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4493 2 -35.4493 3 -35.0940 4 -35.0940 5 -35.0187 6 -35.0187 7 -35.0187 8 -35.0187 9 -39.0901 10 -39.1729 11 -39.0407 12 -39.0407 13 -39.0026 14 -39.0026 15 -39.0026 16 -39.0026 17 -95.1110 18 -95.1110 19 -95.1110 20 -95.1110 21 -94.8353 22 -94.8353 23 -94.8353 24 -94.8353 25 -93.8188 26 -93.8188 27 -93.3282 28 -93.3282 29 -93.2239 30 -93.2239 31 -93.2239 32 -93.2239 33 -74.3839 34 -74.3839 35 -74.3839 36 -74.3839 37 -74.6128 38 -74.6128 39 -74.6128 40 -74.6128 41 -74.5832 42 -74.5832 43 -74.5832 44 -74.5832 45 -74.7657 46 -74.7657 47 -74.7657 48 -74.7657 49 -74.5767 50 -74.5767 51 -74.5767 52 -74.5767 53 -74.4843 54 -74.4843 55 -74.4843 56 -74.4843 57 -74.6814 58 -74.6814 59 -74.6814 60 -74.6814 61 -74.1528 62 -74.1528 63 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-0.000000 0.029422 6.74164 -0.00000 0.45674 -0.024379 -0.000000 -0.029422 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0483919969 eV energy without entropy= -689.0483919969 energy(sigma->0) = -689.04839200 d Force = 0.1307148E-03[-0.199E-02, 0.225E-02] d Energy =-0.5054181E-03 0.636E-03 d Force =-0.7109459E+01[-0.713E+01,-0.709E+01] d Ewald =-0.9806570E+01 0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2940549E-02 (-0.1058979E+00) number of electron 559.9999950 magnetization augmentation part 35.1184312 magnetization free energy = -0.676637521003E+03 energy without entropy= -0.676637521003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1897445E-02 (-0.2466953E-02) number of electron 559.9999950 magnetization augmentation part 35.1236241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 0.9552 free energy = -0.676639418448E+03 energy without entropy= -0.676639418448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1827646E-03 (-0.5861754E-04) number of electron 559.9999950 magnetization augmentation part 35.1242300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 1.0738 1.7547 free energy = -0.676639235683E+03 energy without entropy= -0.676639235683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5442856E-04 (-0.3365680E-04) number of electron 559.9999950 magnetization augmentation part 35.1235123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.1519 0.9481 0.9481 free energy = -0.676639181255E+03 energy without entropy= -0.676639181255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3067864E-05 (-0.5070683E-05) number of electron 559.9999950 magnetization augmentation part 35.1235123 magnetization free energy = -0.676639184323E+03 energy without entropy= -0.676639184323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4485 2 -35.4485 3 -35.0927 4 -35.0927 5 -35.0179 6 -35.0179 7 -35.0179 8 -35.0179 9 -39.0866 10 -39.1741 11 -39.0401 12 -39.0401 13 -39.0036 14 -39.0036 15 -39.0036 16 -39.0036 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 -94.8331 22 -94.8331 23 -94.8331 24 -94.8331 25 -93.8192 26 -93.8192 27 -93.3276 28 -93.3276 29 -93.2229 30 -93.2229 31 -93.2229 32 -93.2229 33 -74.3879 34 -74.3879 35 -74.3879 36 -74.3879 37 -74.6087 38 -74.6087 39 -74.6087 40 -74.6087 41 -74.5851 42 -74.5851 43 -74.5851 44 -74.5851 45 -74.7721 46 -74.7721 47 -74.7721 48 -74.7721 49 -74.5713 50 -74.5713 51 -74.5713 52 -74.5713 53 -74.4815 54 -74.4815 55 -74.4815 56 -74.4815 57 -74.6800 58 -74.6800 59 -74.6800 60 -74.6800 61 -74.1478 62 -74.1478 63 -74.1478 64 -74.1478 65 -75.2166 66 -75.2166 67 -74.8653 68 -74.8653 69 -75.0680 70 -75.0680 71 -75.0680 72 -75.0680 73 -74.8361 74 -74.8361 75 -74.8361 76 -74.8361 77 -75.3076 78 -75.3076 79 -75.3076 80 -75.3076 81 -75.1248 82 -75.1248 83 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0492548922 eV energy without entropy= -689.0492548922 energy(sigma->0) = -689.04925489 d Force = 0.4097488E-03[-0.401E-03, 0.122E-02] d Energy = 0.8628953E-03-0.453E-03 d Force = 0.4369818E+01[ 0.436E+01, 0.438E+01] d Ewald = 0.6028124E+01-0.166E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1594212E-02 (-0.3440728E-01) number of electron 559.9999951 magnetization augmentation part 35.1257628 magnetization free energy = -0.676640775467E+03 energy without entropy= -0.676640775467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6743925E-03 (-0.7665275E-03) number of electron 559.9999951 magnetization augmentation part 35.1242547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8367 0.8367 free energy = -0.676641449860E+03 energy without entropy= -0.676641449860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4525192E-04 (-0.1385229E-04) number of electron 559.9999951 magnetization augmentation part 35.1243556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 1.0418 1.9044 free energy = -0.676641404608E+03 energy without entropy= -0.676641404608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1648496E-04 (-0.1239507E-04) number of electron 559.9999951 magnetization augmentation part 35.1248122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.2044 1.0194 0.8827 free energy = -0.676641388123E+03 energy without entropy= -0.676641388123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1157976E-05 (-0.2226168E-05) number of electron 559.9999951 magnetization augmentation part 35.1248122 magnetization free energy = -0.676641389281E+03 energy without entropy= -0.676641389281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4499 2 -35.4499 3 -35.0918 4 -35.0918 5 -35.0182 6 -35.0182 7 -35.0182 8 -35.0182 9 -39.0900 10 -39.1711 11 -39.0402 12 -39.0402 13 -39.0039 14 -39.0039 15 -39.0039 16 -39.0039 17 -95.1106 18 -95.1106 19 -95.1106 20 -95.1106 21 -94.8334 22 -94.8334 23 -94.8334 24 -94.8334 25 -93.8203 26 -93.8203 27 -93.3257 28 -93.3257 29 -93.2239 30 -93.2239 31 -93.2239 32 -93.2239 33 -74.3914 34 -74.3914 35 -74.3914 36 -74.3914 37 -74.6049 38 -74.6049 39 -74.6049 40 -74.6049 41 -74.5845 42 -74.5845 43 -74.5845 44 -74.5845 45 -74.7739 46 -74.7739 47 -74.7739 48 -74.7739 49 -74.5695 50 -74.5695 51 -74.5695 52 -74.5695 53 -74.4830 54 -74.4830 55 -74.4830 56 -74.4830 57 -74.6798 58 -74.6798 59 -74.6798 60 -74.6798 61 -74.1468 62 -74.1469 63 -74.1468 64 -74.1469 65 -75.2147 66 -75.2147 67 -74.8644 68 -74.8644 69 -75.0680 70 -75.0680 71 -75.0680 72 -75.0680 73 -74.8374 74 -74.8375 75 -74.8374 76 -74.8375 77 -75.3079 78 -75.3079 79 -75.3079 80 -75.3079 81 -75.1257 82 -75.1257 83 -75.1257 84 -75.1257 85 -75.0498 86 -75.0498 87 -38.7462 88 -38.7462 89 -39.1127 90 -39.1127 91 -38.0160 92 -38.0160 93 -38.9615 94 -38.9615 95 -38.2285 96 -38.2285 97 -38.2285 98 -38.2285 99 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-0.034886 3.70504 2.03241 3.10276 0.004399 -0.014864 -0.006018 15.27025 2.03241 6.27746 -0.004399 -0.014864 0.006018 25.20271 6.00915 6.20356 -0.004399 0.014864 0.006018 13.63750 6.00915 3.02886 0.004399 0.014864 -0.006018 22.65893 3.23151 2.55252 -0.023881 -0.007341 0.001263 16.18127 3.23151 6.67990 0.023881 -0.007341 -0.001263 6.24881 4.81005 6.75380 0.023881 0.007341 -0.001263 12.72648 4.81005 2.62642 -0.023881 0.007341 0.001263 13.20049 -0.00000 7.64628 0.052374 -0.000000 -0.011466 5.77480 -0.00000 1.73394 -0.052374 -0.000000 0.011466 12.23127 -0.00000 8.92438 0.022768 -0.000000 0.012919 6.74403 -0.00000 0.45584 -0.022768 -0.000000 -0.012919 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0508154846 eV energy without entropy= -689.0508154846 energy(sigma->0) = -689.05081548 d Force = 0.1685291E-02[ 0.143E-02, 0.194E-02] d Energy = 0.1560592E-02 0.125E-03 d Force =-0.3143732E+01[-0.315E+01,-0.314E+01] d Ewald =-0.3606536E+01 0.463E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001561 1 .order -0.001550 -0.001791 -0.001309 (g-gl).g = 0.109E-01 g.g = 0.101E-01 gl.gl = 0.739E-02 g(Force) = 0.962E-02 g(Stress)= 0.442E-03 ortho = 0.407E-06 gamma = 1.47791 trial = 0.17790 opt step = 0.66067 (harmonic = 0.66067) maximal distance =0.00944119 next E = -689.052581 (d E = -0.00333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1013408E-02 (-0.2535359E+00) number of electron 559.9999955 magnetization augmentation part 35.1306460 magnetization free energy = -0.676640374715E+03 energy without entropy= -0.676640374715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5067061E-02 (-0.5729143E-02) number of electron 559.9999955 magnetization augmentation part 35.1267241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 0.8522 free energy = -0.676645441776E+03 energy without entropy= -0.676645441776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3088264E-03 (-0.1007455E-03) number of electron 559.9999955 magnetization augmentation part 35.1270344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 1.0361 1.9461 free energy = -0.676645132949E+03 energy without entropy= -0.676645132949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9564272E-04 (-0.8947857E-04) number of electron 559.9999955 magnetization augmentation part 35.1282242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.2222 1.0100 0.9202 free energy = -0.676645037306E+03 energy without entropy= -0.676645037306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1051678E-04 (-0.1602246E-04) number of electron 559.9999955 magnetization augmentation part 35.1277843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 2.4582 1.0728 1.0728 0.7932 free energy = -0.676645047823E+03 energy without entropy= -0.676645047823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1228924E-05 (-0.1849972E-05) number of electron 559.9999955 magnetization augmentation part 35.1277843 magnetization free energy = -0.676645046594E+03 energy without entropy= -0.676645046594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4543 2 -35.4543 3 -35.0899 4 -35.0899 5 -35.0198 6 -35.0198 7 -35.0198 8 -35.0198 9 -39.0991 10 -39.1611 11 -39.0402 12 -39.0402 13 -39.0034 14 -39.0034 15 -39.0034 16 -39.0034 17 -95.1072 18 -95.1072 19 -95.1072 20 -95.1072 21 -94.8344 22 -94.8344 23 -94.8344 24 -94.8344 25 -93.8247 26 -93.8247 27 -93.3199 28 -93.3199 29 -93.2273 30 -93.2273 31 -93.2273 32 -93.2273 33 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0.00000 284 6.1169 0.00000 285 6.2182 0.00000 286 6.3742 0.00000 287 6.4295 0.00000 288 6.5085 0.00000 289 6.6454 0.00000 290 6.7351 0.00000 291 6.8538 0.00000 292 6.9413 0.00000 293 6.9763 0.00000 294 7.0335 0.00000 295 7.1612 0.00000 296 7.1776 0.00000 297 7.1947 0.00000 298 7.2801 0.00000 299 7.3958 0.00000 300 7.5052 0.00000 301 7.5113 0.00000 302 7.5141 0.00000 303 7.6040 0.00000 304 7.6057 0.00000 305 7.6077 0.00000 306 7.6184 0.00000 307 7.6408 0.00000 308 7.7502 0.00000 309 7.7569 0.00000 310 7.8279 0.00000 311 7.8377 0.00000 312 7.8652 0.00000 313 7.8889 0.00000 314 7.9438 0.00000 315 7.9688 0.00000 316 7.9710 0.00000 317 8.0179 0.00000 318 8.0187 0.00000 319 8.0448 0.00000 320 8.0835 0.00000 321 8.0996 0.00000 322 8.1231 0.00000 323 8.1723 0.00000 324 8.2420 0.00000 325 8.2780 0.00000 326 8.2805 0.00000 327 8.2883 0.00000 328 8.3231 0.00000 329 8.3768 0.00000 330 8.4246 0.00000 331 8.4792 0.00000 332 8.5120 0.00000 333 8.5223 0.00000 334 8.5432 0.00000 335 8.5585 0.00000 336 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=-0.9811080E+01 0.126E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1766459E-02 (-0.2706907E-01) number of electron 559.9999957 magnetization augmentation part 35.1281236 magnetization free energy = -0.676646814283E+03 energy without entropy= -0.676646814283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5613083E-03 (-0.6349994E-03) number of electron 559.9999957 magnetization augmentation part 35.1268640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 0.9302 free energy = -0.676647375591E+03 energy without entropy= -0.676647375591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3350382E-04 (-0.1288070E-04) number of electron 559.9999957 magnetization augmentation part 35.1263164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 1.0531 1.9292 free energy = -0.676647342087E+03 energy without entropy= -0.676647342087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6905386E-05 (-0.9323234E-05) number of electron 559.9999957 magnetization augmentation part 35.1263164 magnetization free energy = -0.676647335182E+03 energy without entropy= -0.676647335182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4556 2 -35.4556 3 -35.0904 4 -35.0904 5 -35.0201 6 -35.0201 7 -35.0201 8 -35.0201 9 -39.1022 10 -39.1601 11 -39.0403 12 -39.0403 13 -39.0018 14 -39.0018 15 -39.0018 16 -39.0018 17 -95.1096 18 -95.1096 19 -95.1096 20 -95.1096 21 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2.03143 6.27784 -0.007455 -0.016860 0.001047 25.19422 6.01264 6.20443 -0.007455 0.016860 0.001047 13.63569 6.01264 3.03078 0.007455 0.016860 -0.001047 22.65048 3.22674 2.55668 -0.023985 0.003181 0.000722 16.17943 3.22674 6.67853 0.023985 0.003181 -0.000722 6.24973 4.81733 6.75194 0.023985 -0.003181 -0.000722 12.72078 4.81733 2.63009 -0.023985 -0.003181 0.000722 13.20392 -0.00000 7.64438 -0.000619 0.000000 -0.004437 5.76659 -0.00000 1.73765 0.000619 0.000000 0.004437 12.23741 -0.00000 8.92479 0.007141 0.000000 -0.013364 6.73311 -0.00000 0.45724 -0.007141 0.000000 0.013364 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0541869161 eV energy without entropy= -689.0541869161 energy(sigma->0) = -689.05418692 d Force = 0.1418136E-02[ 0.110E-02, 0.173E-02] d Energy = 0.1487161E-02-0.690E-04 d Force =-0.5257954E+00[-0.527E+00,-0.524E+00] d Ewald =-0.1004179E+01 0.478E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001487 1 .order -0.001427 -0.001746 -0.001107 (g-gl).g = 0.529E-02 g.g = 0.626E-02 gl.gl = 0.101E-01 g(Force) = 0.594E-02 g(Stress)= 0.319E-03 ortho = 0.203E-03 gamma = 0.52526 trial = 0.27445 opt step = 0.50651 (harmonic = 0.74976) maximal distance =0.00402172 next E = -689.054692 (d E = -0.00199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1128794E-02 (-0.1935629E-01) number of electron 559.9999959 magnetization augmentation part 35.1268175 magnetization free energy = -0.676648470881E+03 energy without entropy= -0.676648470881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3953466E-03 (-0.4525333E-03) number of electron 559.9999959 magnetization augmentation part 35.1257569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 free energy = -0.676648866227E+03 energy without entropy= -0.676648866227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2302436E-04 (-0.9574520E-05) number of electron 559.9999959 magnetization augmentation part 35.1252912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 1.0416 1.9643 free energy = -0.676648843203E+03 energy without entropy= -0.676648843203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3879584E-05 (-0.6839849E-05) number of electron 559.9999959 magnetization augmentation part 35.1252912 magnetization free energy = -0.676648839323E+03 energy without entropy= -0.676648839323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4568 2 -35.4568 3 -35.0909 4 -35.0909 5 -35.0203 6 -35.0203 7 -35.0203 8 -35.0203 9 -39.1051 10 -39.1593 11 -39.0405 12 -39.0405 13 -39.0004 14 -39.0004 15 -39.0004 16 -39.0004 17 -95.1112 18 -95.1112 19 -95.1112 20 -95.1112 21 -94.8340 22 -94.8340 23 -94.8340 24 -94.8340 25 -93.8292 26 -93.8292 27 -93.3196 28 -93.3196 29 -93.2257 30 -93.2257 31 -93.2257 32 -93.2257 33 -74.3963 34 -74.3963 35 -74.3963 36 -74.3963 37 -74.6012 38 -74.6012 39 -74.6012 40 -74.6012 41 -74.5784 42 -74.5784 43 -74.5784 44 -74.5784 45 -74.7858 46 -74.7858 47 -74.7858 48 -74.7858 49 -74.5655 50 -74.5655 51 -74.5655 52 -74.5655 53 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length of vectors 19.859442342 12.779371248 9.570453690 0.080152903 0.124309507 0.105017719 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.374E-05 0.506E+02 0.126E+03 -.649E-11 -.510E+02 0.529E+00 0.000E+00 0.415E+00 -.139E-02 -.233E-06 0.140E-02 0.126E+03 0.374E-05 -.506E+02 -.126E+03 -.405E-11 0.510E+02 -.529E+00 0.000E+00 -.415E+00 0.139E-02 0.233E-06 -.140E-02 -.140E+03 0.327E-05 0.585E+02 0.139E+03 0.102E-10 -.587E+02 0.621E+00 0.169E-20 0.164E+00 0.262E-02 0.169E-06 0.728E-03 0.140E+03 -.327E-05 -.585E+02 -.139E+03 -.105E-10 0.587E+02 -.621E+00 -.169E-20 -.164E+00 -.262E-02 -.169E-06 -.728E-03 -.373E+02 -.766E+02 -.646E+02 0.367E+02 0.760E+02 0.652E+02 0.536E+00 0.536E+00 -.418E+00 0.324E-02 -.158E-02 0.491E-03 0.373E+02 -.766E+02 0.646E+02 -.367E+02 0.760E+02 -.652E+02 -.536E+00 0.536E+00 0.418E+00 -.324E-02 -.158E-02 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-.117E-09 0.184E-09 0.108E-12 0.311E-12 -.426E-13 -.381E-13 -.888E-15 0.711E-14 0.871E-11 0.520E-11 -.112E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43595 -0.00000 3.89728 -0.012335 0.000000 0.015956 5.53382 -0.00000 5.48441 0.012335 0.000000 -0.015956 2.96140 -0.00000 8.84556 0.004383 0.000000 0.000135 16.00837 -0.00000 0.53614 -0.004383 0.000000 -0.000135 22.97362 4.96351 7.85197 0.006359 -0.008866 -0.009776 15.85505 4.96351 1.38236 -0.006359 -0.008866 0.009776 5.92560 3.08093 1.45604 -0.006359 0.008866 0.009776 13.04417 3.08093 7.92565 0.006359 0.008866 -0.009776 9.48488 -0.00000 4.69085 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.52016 4.02222 4.72769 -0.000000 0.000000 0.000000 14.44961 4.02222 4.65401 -0.000000 0.000000 0.000000 19.67323 4.02924 2.19707 -0.003632 -0.013050 0.037801 19.15544 4.02924 7.03726 0.003632 -0.013050 -0.037801 9.22599 4.01520 7.11095 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0.000000 -0.001868 5.76502 -0.00000 1.73822 0.007545 0.000000 0.001868 12.23869 -0.00000 8.92421 0.005870 0.000000 -0.002301 6.73108 -0.00000 0.45749 -0.005870 0.000000 0.002301 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0550094684 eV energy without entropy= -689.0550094684 energy(sigma->0) = -689.05500947 d Force = 0.7396153E-03[ 0.547E-03, 0.932E-03] d Energy = 0.8225523E-03-0.829E-04 d Force =-0.4471001E+00[-0.448E+00,-0.446E+00] d Ewald =-0.8517345E+00 0.405E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3483226E-03 (-0.7728465E-01) number of electron 559.9999963 magnetization augmentation part 35.1262321 magnetization free energy = -0.676649191525E+03 energy without entropy= -0.676649191525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1576449E-02 (-0.1795883E-02) number of electron 559.9999963 magnetization augmentation part 35.1241037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 0.9398 free energy = -0.676650767975E+03 energy without entropy= -0.676650767975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9703185E-04 (-0.3730316E-04) number of electron 559.9999963 magnetization augmentation part 35.1231043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 1.0484 1.9439 free energy = -0.676650670943E+03 energy without entropy= -0.676650670943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1952590E-04 (-0.2702691E-04) number of electron 559.9999963 magnetization augmentation part 35.1231527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.2430 0.9346 0.9346 free energy = -0.676650651417E+03 energy without entropy= -0.676650651417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4965405E-06 (-0.4303102E-05) number of electron 559.9999963 magnetization augmentation part 35.1231527 magnetization free energy = -0.676650651914E+03 energy without entropy= -0.676650651914E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4591 2 -35.4591 3 -35.0919 4 -35.0919 5 -35.0204 6 -35.0204 7 -35.0204 8 -35.0204 9 -39.1107 10 -39.1580 11 -39.0409 12 -39.0409 13 -38.9977 14 -38.9977 15 -38.9977 16 -38.9977 17 -95.1143 18 -95.1143 19 -95.1143 20 -95.1143 21 -94.8336 22 -94.8335 23 -94.8336 24 -94.8335 25 -93.8334 26 -93.8334 27 -93.3198 28 -93.3198 29 -93.2240 30 -93.2240 31 -93.2240 32 -93.2240 33 -74.3922 34 -74.3922 35 -74.3922 36 -74.3922 37 -74.6080 38 -74.6080 39 -74.6080 40 -74.6080 41 -74.5741 42 -74.5741 43 -74.5741 44 -74.5741 45 -74.7933 46 -74.7933 47 -74.7933 48 -74.7933 49 -74.5637 50 -74.5637 51 -74.5637 52 -74.5637 53 -74.4777 54 -74.4777 55 -74.4777 56 -74.4777 57 -74.6793 58 -74.6793 59 -74.6793 60 -74.6793 61 -74.1549 62 -74.1549 63 -74.1549 64 -74.1549 65 -75.2054 66 -75.2054 67 -74.8585 68 -74.8585 69 -75.0767 70 -75.0767 71 -75.0767 72 -75.0767 73 -74.8347 74 -74.8347 75 -74.8347 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-0.00000 0.45798 -0.003403 0.000000 -0.019771 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0554479853 eV energy without entropy= -689.0554479853 energy(sigma->0) = -689.05544799 d Force = 0.3704361E-03[-0.354E-03, 0.109E-02] d Energy = 0.4385169E-03-0.681E-04 d Force =-0.9013475E+00[-0.906E+00,-0.897E+00] d Ewald =-0.1710890E+01 0.810E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7883943E-03 (-0.1346730E-01) number of electron 559.9999964 magnetization augmentation part 35.1236274 magnetization free energy = -0.676651439812E+03 energy without entropy= -0.676651439812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2879942E-03 (-0.3202789E-03) number of electron 559.9999964 magnetization augmentation part 35.1233906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 0.9281 free energy = -0.676651727806E+03 energy without entropy= -0.676651727806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1319648E-04 (-0.5805784E-05) number of electron 559.9999964 magnetization augmentation part 35.1232772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 1.0454 1.9174 free energy = -0.676651714609E+03 energy without entropy= -0.676651714609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2144363E-05 (-0.4579206E-05) number of electron 559.9999964 magnetization augmentation part 35.1232772 magnetization free energy = -0.676651712465E+03 energy without entropy= -0.676651712465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4597 2 -35.4597 3 -35.0915 4 -35.0915 5 -35.0208 6 -35.0208 7 -35.0208 8 -35.0208 9 -39.1112 10 -39.1563 11 -39.0414 12 -39.0414 13 -38.9979 14 -38.9979 15 -38.9979 16 -38.9979 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.8332 22 -94.8332 23 -94.8332 24 -94.8332 25 -93.8338 26 -93.8338 27 -93.3192 28 -93.3192 29 -93.2239 30 -93.2239 31 -93.2239 32 -93.2239 33 -74.3919 34 -74.3919 35 -74.3919 36 -74.3919 37 -74.6084 38 -74.6084 39 -74.6084 40 -74.6084 41 -74.5780 42 -74.5779 43 -74.5780 44 -74.5779 45 -74.7933 46 -74.7933 47 -74.7933 48 -74.7933 49 -74.5620 50 -74.5620 51 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----------------------------------------------------------------------------------------------- -.112E-09 -.120E-09 0.471E-09 -.584E-12 0.160E-12 0.568E-13 0.888E-15 -.107E-13 -.888E-14 -.260E-10 -.152E-10 -.246E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43278 -0.00000 3.89655 -0.008470 -0.000000 0.013017 5.53482 -0.00000 5.48421 0.008470 -0.000000 -0.013017 2.96102 -0.00000 8.84689 0.002890 -0.000000 0.001318 16.00657 -0.00000 0.53387 -0.002890 -0.000000 -0.001318 22.97237 4.96311 7.85243 0.003462 -0.006539 -0.014320 15.85254 4.96311 1.37957 -0.003462 -0.006539 0.014320 5.92388 3.08235 1.45395 -0.003462 0.006539 0.014320 13.04371 3.08235 7.92681 0.003462 0.006539 -0.014320 9.48380 -0.00000 4.69038 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51947 4.02273 4.72757 0.000000 -0.000000 -0.000000 14.44813 4.02273 4.65319 0.000000 -0.000000 -0.000000 19.67147 4.02880 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4.82231 6.74974 0.001945 -0.000186 -0.010796 12.71639 4.82231 2.63102 -0.001945 -0.000186 0.010796 13.20691 -0.00000 7.64092 -0.011510 -0.000000 0.001223 5.76068 -0.00000 1.73984 0.011510 -0.000000 -0.001223 12.24229 -0.00000 8.92262 0.003418 -0.000000 0.016608 6.72531 -0.00000 0.45814 -0.003418 -0.000000 -0.016608 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0562821893 eV energy without entropy= -689.0562821893 energy(sigma->0) = -689.05628219 d Force = 0.8128970E-03[ 0.699E-03, 0.927E-03] d Energy = 0.8342041E-03-0.213E-04 d Force =-0.4630978E+00[-0.464E+00,-0.463E+00] d Ewald =-0.6370027E+00 0.174E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000834 1 .order -0.000811 -0.000924 -0.000698 (g-gl).g = 0.131E-01 g.g = 0.120E-01 gl.gl = 0.626E-02 g(Force) = 0.119E-01 g(Stress)= 0.115E-03 ortho =-0.829E-03 gamma = 2.09621 trial = 0.09024 opt step = 0.36097 (harmonic = 0.36882) maximal distance =0.00606725 next E = -689.057337 (d E = -0.00189) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2279300E-03 (-0.1212561E+00) number of electron 559.9999969 magnetization augmentation part 35.1243962 magnetization free energy = -0.676651486679E+03 energy without entropy= -0.676651486679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2514621E-02 (-0.2829054E-02) number of electron 559.9999969 magnetization augmentation part 35.1235797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 0.9172 free energy = -0.676654001300E+03 energy without entropy= -0.676654001300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1261031E-03 (-0.5495926E-04) number of electron 559.9999969 magnetization augmentation part 35.1230586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 1.0639 1.8306 free energy = -0.676653875197E+03 energy without entropy= -0.676653875197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2606022E-04 (-0.4096602E-04) number of electron 559.9999969 magnetization augmentation part 35.1232036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 2.1613 0.9942 0.8454 free energy = -0.676653849137E+03 energy without entropy= -0.676653849137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1753222E-05 (-0.6165105E-05) number of electron 559.9999969 magnetization augmentation part 35.1232036 magnetization free energy = -0.676653850890E+03 energy without entropy= -0.676653850890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4601 2 -35.4601 3 -35.0896 4 -35.0896 5 -35.0219 6 -35.0219 7 -35.0219 8 -35.0219 9 -39.1119 10 -39.1518 11 -39.0424 12 -39.0424 13 -38.9996 14 -38.9996 15 -38.9996 16 -38.9996 17 -95.1199 18 -95.1199 19 -95.1199 20 -95.1199 21 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15.25793 2.02865 6.27501 0.001024 0.019865 -0.003142 25.18573 6.01767 6.20017 0.001024 -0.019865 -0.003142 13.63538 6.01767 3.03013 -0.001024 -0.019865 0.003142 22.64114 3.22084 2.55702 0.004896 -0.002325 0.013378 16.17998 3.22084 6.67328 -0.004896 -0.002325 -0.013378 6.25218 4.82548 6.74811 -0.004896 0.002325 -0.013378 12.71334 4.82548 2.63186 0.004896 0.002325 0.013378 13.20849 -0.00000 7.63872 0.018651 -0.000000 -0.005186 5.75703 -0.00000 1.74125 -0.018651 0.000000 0.005186 12.24537 -0.00000 8.92136 0.004125 -0.000000 0.006577 6.72015 -0.00000 0.45862 -0.004125 0.000000 -0.006577 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0577279727 eV energy without entropy= -689.0577279727 energy(sigma->0) = -689.05772797 d Force = 0.1365961E-02[ 0.634E-03, 0.210E-02] d Energy = 0.1445783E-02-0.798E-04 d Force =-0.1395737E+01[-0.140E+01,-0.139E+01] d Ewald =-0.1917715E+01 0.522E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3737026E-04 (-0.2395105E-01) number of electron 559.9999971 magnetization augmentation part 35.1236172 magnetization free energy = -0.676653811766E+03 energy without entropy= -0.676653811766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5115015E-03 (-0.5695091E-03) number of electron 559.9999971 magnetization augmentation part 35.1232559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.676654323268E+03 energy without entropy= -0.676654323268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2304988E-04 (-0.1047160E-04) number of electron 559.9999971 magnetization augmentation part 35.1230836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 1.0467 1.9012 free energy = -0.676654300218E+03 energy without entropy= -0.676654300218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3509645E-05 (-0.8057178E-05) number of electron 559.9999971 magnetization augmentation part 35.1230836 magnetization free energy = -0.676654296708E+03 energy without entropy= -0.676654296708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4604 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0578592366 eV energy without entropy= -689.0578592366 energy(sigma->0) = -689.05785924 d Force = 0.8127050E-04[-0.119E-03, 0.282E-03] d Energy = 0.1312640E-03-0.500E-04 d Force =-0.6233248E+00[-0.624E+00,-0.622E+00] d Ewald =-0.8556672E+00 0.232E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.5149821E-03 (-0.4372473E-02) number of electron 559.9999971 magnetization augmentation part 35.1230645 magnetization free energy = -0.676654815200E+03 energy without entropy= -0.676654815200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8612854E-04 (-0.1089656E-03) number of electron 559.9999971 magnetization augmentation part 35.1236891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 1.1011 free energy = -0.676654901329E+03 energy without entropy= -0.676654901329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9118878E-05 (-0.4267450E-05) number of electron 559.9999971 magnetization augmentation part 35.1236891 magnetization free energy = -0.676654892210E+03 energy without entropy= -0.676654892210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4602 2 -35.4602 3 -35.0874 4 -35.0874 5 -35.0223 6 -35.0223 7 -35.0223 8 -35.0223 9 -39.1132 10 -39.1472 11 -39.0433 12 -39.0433 13 -39.0009 14 -39.0009 15 -39.0009 16 -39.0009 17 -95.1217 18 -95.1217 19 -95.1217 20 -95.1217 21 -94.8307 22 -94.8307 23 -94.8307 24 -94.8307 25 -93.8348 26 -93.8348 27 -93.3145 28 -93.3145 29 -93.2242 30 -93.2242 31 -93.2242 32 -93.2242 33 -74.3902 34 -74.3902 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6.65591 0.002864 -0.000000 -0.018011 8.97090 -0.00000 2.72324 -0.002864 -0.000000 0.018011 3.63129 2.75217 6.10975 0.000026 0.022152 -0.012696 15.33258 2.75217 3.26940 -0.000026 0.022152 0.012696 25.25972 5.29452 3.19416 -0.000026 -0.022152 0.012696 13.55844 5.29452 6.03451 0.000026 -0.022152 -0.012696 20.38271 5.84745 1.53699 -0.001701 0.014603 -0.017388 18.43545 5.84745 7.69168 0.001701 0.014603 0.017388 8.50831 2.19924 7.76692 0.001701 -0.014603 0.017388 10.45557 2.19924 1.61223 -0.001701 -0.014603 -0.017388 19.82096 2.23502 6.22454 0.014839 -0.013491 0.009920 18.99720 2.23502 3.00412 -0.014839 -0.013491 -0.009920 9.07006 5.81167 3.07937 -0.014839 0.013491 -0.009920 9.89382 5.81167 6.29979 0.014839 0.013491 0.009920 3.62496 3.01166 3.18256 -0.019328 -0.015800 -0.002089 15.33892 3.01166 6.19659 0.019328 -0.015800 0.002089 25.26606 5.03503 6.12135 0.019328 0.015800 0.002089 13.55210 5.03503 3.10732 -0.019328 0.015800 -0.002089 12.26411 -0.00000 7.93943 0.002630 -0.000000 -0.008726 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-0.018965 -0.000241 -0.008665 7.61584 2.23271 8.19130 -0.018965 0.000241 -0.008665 11.34803 2.23271 1.18785 0.018965 0.000241 0.008665 20.55554 6.29079 2.40422 0.013949 0.008933 -0.017417 18.26262 6.29079 6.82445 -0.013949 0.008933 0.017417 8.33548 1.75590 6.89969 -0.013949 -0.008933 0.017417 10.62840 1.75590 2.47946 0.013949 -0.008933 -0.017417 20.49216 2.21807 5.51760 -0.016184 0.010299 -0.027949 18.32600 2.21807 3.71107 0.016184 0.010299 0.027949 8.39885 5.82862 3.78631 0.016184 -0.010299 0.027949 10.56502 5.82862 5.59284 -0.016184 -0.010299 -0.027949 20.18486 1.71464 6.97779 0.024015 -0.014507 0.006096 18.63330 1.71464 2.25087 -0.024015 -0.014507 -0.006096 8.70616 6.33205 2.32612 -0.024015 0.014507 -0.006096 10.25772 6.33205 7.05304 0.024015 0.014507 0.006096 3.70783 2.02823 3.10508 -0.003301 0.002939 0.000822 15.25605 2.02823 6.27407 0.003301 0.002939 -0.000822 25.18319 6.01847 6.19883 0.003301 -0.002939 -0.000822 13.63497 6.01847 3.02984 -0.003301 -0.002939 0.000822 22.63853 3.21943 2.55701 -0.003683 -0.002055 0.007062 16.17962 3.21943 6.67166 0.003683 -0.002055 -0.007062 6.25248 4.82727 6.74690 0.003683 0.002055 -0.007062 12.71139 4.82727 2.63225 -0.003683 0.002055 0.007062 13.20934 -0.00000 7.63711 0.027445 -0.000000 -0.006751 5.75454 -0.00000 1.74204 -0.027445 -0.000000 0.006751 12.24686 -0.00000 8.92038 0.004089 -0.000000 -0.003087 6.71701 -0.00000 0.45877 -0.004089 -0.000000 0.003087 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0587457356 eV energy without entropy= -689.0587457356 energy(sigma->0) = -689.05874574 d Force = 0.8563619E-03[ 0.710E-03, 0.100E-02] d Energy = 0.8864990E-03-0.301E-04 d Force =-0.1033387E+01[-0.103E+01,-0.103E+01] d Ewald =-0.8288611E+00-0.205E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000886 1 .order -0.000874 -0.001021 -0.000727 (g-gl).g = 0.261E-02 g.g = 0.626E-02 gl.gl = 0.120E-01 g(Force) = 0.617E-02 g(Stress)= 0.965E-04 ortho =-0.937E-03 gamma = 0.21813 trial = 0.16846 opt step = 0.58577 (harmonic = 0.58577) maximal distance =0.00235896 next E = -689.059634 (d E = -0.00177) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2714914E-03 (-0.2660092E-01) number of electron 559.9999970 magnetization augmentation part 35.1241696 magnetization free energy = -0.676654629837E+03 energy without entropy= -0.676654629837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5072506E-03 (-0.6464933E-03) number of electron 559.9999970 magnetization augmentation part 35.1256050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 1.1303 free energy = -0.676655137088E+03 energy without entropy= -0.676655137088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5943375E-04 (-0.2735097E-04) number of electron 559.9999970 magnetization augmentation part 35.1276368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 1.0779 1.8943 free energy = -0.676655077654E+03 energy without entropy= -0.676655077654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6865790E-05 (-0.7639349E-05) number of electron 559.9999970 magnetization augmentation part 35.1276368 magnetization free energy = -0.676655070788E+03 energy without entropy= -0.676655070788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4613 2 -35.4613 3 -35.0854 4 -35.0854 5 -35.0226 6 -35.0226 7 -35.0226 8 -35.0226 9 -39.1147 10 -39.1406 11 -39.0436 12 -39.0436 13 -39.0027 14 -39.0027 15 -39.0027 16 -39.0027 17 -95.1188 18 -95.1188 19 -95.1188 20 -95.1188 21 -94.8281 22 -94.8281 23 -94.8281 24 -94.8281 25 -93.8331 26 -93.8331 27 -93.3133 28 -93.3133 29 -93.2288 30 -93.2288 31 -93.2288 32 -93.2288 33 -74.3896 34 -74.3896 35 -74.3896 36 -74.3896 37 -74.6095 38 -74.6095 39 -74.6095 40 -74.6095 41 -74.5936 42 -74.5936 43 -74.5936 44 -74.5936 45 -74.7931 46 -74.7931 47 -74.7931 48 -74.7931 49 -74.5452 50 -74.5452 51 -74.5452 52 -74.5452 53 -74.4799 54 -74.4799 55 -74.4799 56 -74.4799 57 -74.6852 58 -74.6852 59 -74.6852 60 -74.6852 61 -74.1524 62 -74.1524 63 -74.1524 64 -74.1524 65 -75.1935 66 -75.1935 67 -74.8635 68 -74.8635 69 -75.0710 70 -75.0710 71 -75.0710 72 -75.0710 73 -74.8302 74 -74.8302 75 -74.8302 76 -74.8302 77 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6.71491 -0.00000 0.45863 -0.003585 -0.000000 0.019372 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0596434494 eV energy without entropy= -689.0596434494 energy(sigma->0) = -689.05964345 d Force = 0.8155565E-03[-0.128E-03, 0.176E-02] d Energy = 0.8977138E-03-0.822E-04 d Force =-0.2567030E+01[-0.257E+01,-0.256E+01] d Ewald =-0.2060444E+01-0.507E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8509473E-03 (-0.9085350E-02) number of electron 559.9999970 magnetization augmentation part 35.1257779 magnetization free energy = -0.676655928601E+03 energy without entropy= -0.676655928601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1480207E-03 (-0.1982608E-03) number of electron 559.9999970 magnetization augmentation part 35.1259856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 free energy = -0.676656076622E+03 energy without entropy= -0.676656076622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1675620E-04 (-0.5658922E-05) number of electron 559.9999970 magnetization augmentation part 35.1264193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 1.0859 1.7944 free energy = -0.676656059866E+03 energy without entropy= -0.676656059866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3964211E-05 (-0.3289972E-05) number of electron 559.9999970 magnetization augmentation part 35.1264193 magnetization free energy = -0.676656055902E+03 energy without entropy= -0.676656055902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4610 2 -35.4610 3 -35.0850 4 -35.0850 5 -35.0217 6 -35.0217 7 -35.0217 8 -35.0217 9 -39.1149 10 -39.1419 11 -39.0420 12 -39.0420 13 -39.0036 14 -39.0036 15 -39.0036 16 -39.0036 17 -95.1193 18 -95.1193 19 -95.1193 20 -95.1193 21 -94.8282 22 -94.8282 23 -94.8282 24 -94.8282 25 -93.8346 26 -93.8346 27 -93.3132 28 -93.3132 29 -93.2281 30 -93.2281 31 -93.2281 32 -93.2281 33 -74.3885 34 -74.3885 35 -74.3885 36 -74.3885 37 -74.6115 38 -74.6115 39 -74.6115 40 -74.6115 41 -74.5923 42 -74.5923 43 -74.5923 44 -74.5923 45 -74.7937 46 -74.7937 47 -74.7937 48 -74.7937 49 -74.5491 50 -74.5491 51 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8.9300 0.00000 348 8.9691 0.00000 349 8.9760 0.00000 350 9.0495 0.00000 351 9.0578 0.00000 352 9.0784 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1795 2.00000 2 -28.1795 2.00000 3 -27.8217 2.00000 4 -27.8217 2.00000 5 -27.7532 2.00000 6 -27.7532 2.00000 7 -27.7471 2.00000 8 -27.7471 2.00000 9 -23.5444 2.00000 10 -23.5371 2.00000 11 -23.4795 2.00000 12 -23.4750 2.00000 13 -23.2327 2.00000 14 -23.2262 2.00000 15 -23.1709 2.00000 16 -23.1673 2.00000 17 -20.0988 2.00000 18 -20.0665 2.00000 19 -20.0454 2.00000 20 -20.0126 2.00000 21 -19.9189 2.00000 22 -19.8983 2.00000 23 -19.8876 2.00000 24 -19.8850 2.00000 25 -19.8465 2.00000 26 -19.8233 2.00000 27 -19.7995 2.00000 28 -19.7987 2.00000 29 -19.6831 2.00000 30 -19.6816 2.00000 31 -19.6727 2.00000 32 -19.6588 2.00000 33 -19.6536 2.00000 34 -19.6365 2.00000 35 -19.6321 2.00000 36 -19.6237 2.00000 37 -19.4002 2.00000 38 -19.3617 2.00000 39 -19.3595 2.00000 40 -19.3465 2.00000 41 -19.3117 2.00000 42 -19.3023 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4.82867 6.74490 0.024449 0.001544 0.007697 12.70906 4.82867 2.63165 -0.024449 0.001544 -0.007697 13.21014 -0.00000 7.63413 0.005007 -0.000000 -0.000271 5.75122 -0.00000 1.74241 -0.005007 -0.000000 0.000271 12.24734 -0.00000 8.91803 0.003920 -0.000000 -0.012975 6.71402 -0.00000 0.45852 -0.003920 -0.000000 0.012975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0606764221 eV energy without entropy= -689.0606764221 energy(sigma->0) = -689.06067642 d Force = 0.9498802E-03[ 0.802E-03, 0.110E-02] d Energy = 0.1032973E-02-0.831E-04 d Force = 0.2992639E+00[ 0.299E+00, 0.299E+00] d Ewald = 0.4131905E+00-0.114E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001033 1 .order -0.001002 -0.001157 -0.000847 (g-gl).g = 0.499E-02 g.g = 0.479E-02 gl.gl = 0.626E-02 g(Force) = 0.460E-02 g(Stress)= 0.183E-03 ortho =-0.243E-03 gamma = 0.79667 trial = 0.25192 opt step = 0.94046 (harmonic = 0.94046) maximal distance =0.00400622 next E = -689.061803 (d E = -0.00216) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1610486E-03 (-0.6781105E-01) number of electron 559.9999971 magnetization augmentation part 35.1223343 magnetization free energy = -0.676656220915E+03 energy without entropy= -0.676656220915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1093460E-02 (-0.1473000E-02) number of electron 559.9999971 magnetization augmentation part 35.1234005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 0.9712 free energy = -0.676657314374E+03 energy without entropy= -0.676657314374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1359842E-03 (-0.4240711E-04) number of electron 559.9999971 magnetization augmentation part 35.1246714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 1.1052 1.7490 free energy = -0.676657178390E+03 energy without entropy= -0.676657178390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4066590E-04 (-0.2454905E-04) number of electron 559.9999971 magnetization augmentation part 35.1246369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.1958 0.9435 0.9435 free energy = -0.676657137724E+03 energy without entropy= -0.676657137724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1830456E-05 (-0.4130937E-05) number of electron 559.9999971 magnetization augmentation part 35.1246369 magnetization free energy = -0.676657135894E+03 energy without entropy= -0.676657135894E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4593 2 -35.4593 3 -35.0851 4 -35.0851 5 -35.0186 6 -35.0186 7 -35.0186 8 -35.0186 9 -39.1145 10 -39.1503 11 -39.0367 12 -39.0367 13 -39.0059 14 -39.0059 15 -39.0059 16 -39.0059 17 -95.1184 18 -95.1184 19 -95.1184 20 -95.1184 21 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6.26854 0.010132 0.007669 -0.000122 25.17841 6.02020 6.19037 0.010132 -0.007669 -0.000122 13.63351 6.02020 3.02589 -0.010132 -0.007669 0.000122 22.63298 3.21680 2.55167 -0.002772 -0.007549 0.000509 16.17894 3.21680 6.66458 0.002772 -0.007549 -0.000509 6.25267 4.82991 6.74276 0.002772 0.007549 -0.000509 12.70671 4.82991 2.62985 -0.002772 0.007549 0.000509 13.21128 -0.00000 7.63026 -0.024473 0.000000 0.009747 5.74810 -0.00000 1.74235 0.024473 0.000000 -0.009747 12.24779 -0.00000 8.91441 0.004365 0.000000 0.004629 6.71159 -0.00000 0.45820 -0.004365 0.000000 -0.004629 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0618810958 eV energy without entropy= -689.0618810958 energy(sigma->0) = -689.06188110 d Force = 0.1106334E-02[ 0.214E-04, 0.219E-02] d Energy = 0.1204674E-02-0.983E-04 d Force = 0.8199934E+00[ 0.822E+00, 0.818E+00] d Ewald = 0.1131389E+01-0.311E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4619990E-03 (-0.1156537E-01) number of electron 559.9999971 magnetization augmentation part 35.1232771 magnetization free energy = -0.676657599723E+03 energy without entropy= -0.676657599723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2292220E-03 (-0.2839688E-03) number of electron 559.9999971 magnetization augmentation part 35.1242118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 1.0415 free energy = -0.676657828945E+03 energy without entropy= -0.676657828945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2417687E-04 (-0.7019813E-05) number of electron 559.9999971 magnetization augmentation part 35.1240288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 1.0787 1.8519 free energy = -0.676657804768E+03 energy without entropy= -0.676657804768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4352667E-05 (-0.3563644E-05) number of electron 559.9999971 magnetization augmentation part 35.1240288 magnetization free energy = -0.676657800416E+03 energy without entropy= -0.676657800416E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4583 2 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-0.004955 2.95732 -0.00000 8.84794 0.002288 0.000000 0.006836 16.00155 -0.00000 0.52317 -0.002288 0.000000 -0.006836 22.96645 4.96076 7.84230 0.003004 -0.001653 -0.013755 15.84512 4.96076 1.37106 -0.003004 -0.001653 0.013755 5.91877 3.08586 1.44993 -0.003004 0.001653 0.013755 13.04010 3.08586 7.92118 0.003004 0.001653 -0.013755 9.47944 -0.00000 4.68555 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51626 4.02331 4.72499 -0.000000 0.000000 0.000000 14.44261 4.02331 4.64612 0.000000 0.000000 0.000000 19.66592 4.02641 2.19095 -0.000614 0.008916 -0.008435 19.14566 4.02641 7.02241 0.000614 0.008916 0.008435 9.21930 4.02021 7.10129 0.000614 -0.008916 0.008435 9.73957 4.02021 2.26982 -0.000614 -0.008916 -0.008435 21.29981 5.29994 4.75946 0.008149 -0.002250 0.014305 17.51176 5.29994 4.45389 -0.008149 -0.002250 -0.014305 7.58541 2.74668 4.53277 -0.008149 0.002250 -0.014305 11.37346 2.74668 4.83834 0.008149 0.002250 0.014305 17.03196 2.74756 9.27218 -0.023417 0.035898 -0.010262 21.77961 2.74756 -0.05882 0.023417 0.035898 0.010262 11.85326 5.29906 0.02005 0.023417 -0.035898 0.010262 7.10561 5.29906 9.35106 -0.023417 -0.035898 -0.010262 3.90242 -0.00000 2.55824 0.003182 0.000000 0.009172 15.05645 -0.00000 6.81287 -0.003182 0.000000 -0.009172 2.25598 -0.00000 5.77576 0.012176 0.000000 0.000106 16.70289 -0.00000 3.59535 -0.012176 0.000000 -0.000106 23.37567 6.24687 1.10246 -0.002749 0.008279 -0.001669 15.43591 6.24687 8.11090 0.002749 0.008279 0.001669 5.50955 1.79975 8.18977 0.002749 -0.008279 0.001669 13.44932 1.79975 1.18134 -0.002749 -0.008279 -0.001669 20.41520 3.86396 8.60735 -0.017993 -0.010118 -0.005882 18.39638 3.86396 0.60601 0.017993 -0.010118 0.005882 8.47003 4.18267 0.68489 0.017993 0.010118 0.005882 10.48884 4.18267 8.68622 -0.017993 0.010118 -0.005882 20.88540 4.18685 3.87640 0.003191 -0.016361 -0.016534 17.92618 4.18685 5.33696 -0.003191 -0.016361 0.016534 7.99983 3.85977 5.41583 -0.003191 0.016361 0.016534 10.95904 3.85977 3.95528 0.003191 0.016361 -0.016534 20.72200 5.12435 6.10640 -0.000423 -0.012771 0.018252 18.08957 5.12435 3.10695 0.000423 -0.012771 -0.018252 8.16322 2.92227 3.18583 0.000423 0.012771 -0.018252 10.79565 2.92227 6.18528 -0.000423 0.012771 0.018252 20.85719 6.61121 4.16602 -0.008853 0.022113 -0.021476 17.95438 6.61121 5.04734 0.008853 0.022113 0.021476 8.02803 1.43541 5.12621 0.008853 -0.022113 0.021476 10.93084 1.43541 4.24489 -0.008853 -0.022113 -0.021476 20.37124 1.44762 8.89451 -0.014112 0.015192 0.002686 18.44033 1.44762 0.31885 0.014112 0.015192 -0.002686 8.51398 6.59901 0.39772 0.014112 -0.015192 -0.002686 10.44489 6.59901 8.97339 -0.014112 -0.015192 0.002686 21.25134 2.94583 1.32456 -0.015532 -0.001476 -0.018178 17.56023 2.94583 7.88880 0.015532 -0.001476 0.018178 7.63388 5.10079 7.96768 0.015532 0.001476 0.018178 11.32499 5.10079 1.40343 -0.015532 0.001476 -0.018178 22.78756 5.36701 4.85682 0.007740 0.004320 0.006851 16.02401 5.36701 4.35654 -0.007740 0.004320 -0.006851 6.09766 2.67962 4.43541 -0.007740 -0.004320 -0.006851 12.86121 2.67962 4.93570 0.007740 -0.004320 0.006851 3.39738 2.69860 0.11199 0.030181 -0.008352 0.000546 15.56149 2.69860 9.25911 -0.030181 -0.008352 -0.000546 25.48784 5.34802 9.18024 -0.030181 0.008352 -0.000546 13.32374 5.34802 0.03312 0.030181 0.008352 0.000546 0.71354 -0.00000 1.95301 0.003303 0.000000 0.010111 18.24533 -0.00000 7.41810 -0.003303 0.000000 -0.010111 9.99151 -0.00000 6.65066 0.020179 0.000000 0.016140 8.96736 -0.00000 2.72045 -0.020179 0.000000 -0.016140 3.63037 2.75524 6.11020 -0.005351 -0.016739 -0.004950 15.32850 2.75524 3.26091 0.005351 -0.016739 0.004950 25.25485 5.29138 3.18204 0.005351 0.016739 0.004950 13.55672 5.29138 6.03132 -0.005351 0.016739 -0.004950 20.38059 5.84864 1.52918 0.024175 -0.005611 -0.020986 18.43098 5.84864 7.68417 -0.024175 -0.005611 0.020986 8.50463 2.19798 7.76305 -0.024175 0.005611 0.020986 10.45424 2.19798 1.60806 0.024175 0.005611 -0.020986 19.81959 2.23413 6.21528 0.005644 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20.18765 1.71418 6.96694 0.028819 -0.011836 -0.007110 18.62393 1.71418 2.24642 -0.028819 -0.011836 0.007110 8.69758 6.33244 2.32529 -0.028819 0.011836 0.007110 10.26129 6.33244 7.04582 0.028819 0.011836 -0.007110 3.70704 2.02612 3.10380 -0.010368 0.010848 0.000952 15.25183 2.02612 6.26731 0.010368 0.010848 -0.000952 25.17818 6.02050 6.18843 0.010368 -0.010848 -0.000952 13.63339 6.02050 3.02493 -0.010368 -0.010848 0.000952 22.63234 3.21625 2.55027 0.005023 -0.009067 0.004502 16.17924 3.21625 6.66309 -0.005023 -0.009067 -0.004502 6.25288 4.83038 6.74197 -0.005023 0.009067 -0.004502 12.70599 4.83038 2.62914 0.005023 0.009067 0.004502 13.21160 -0.00000 7.62890 -0.006007 0.000000 0.004832 5.74727 -0.00000 1.74221 0.006007 0.000000 -0.004832 12.24811 -0.00000 8.91310 0.005734 0.000000 -0.006638 6.71076 -0.00000 0.45801 -0.005734 0.000000 0.006638 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0628776575 eV energy without entropy= -689.0628776575 energy(sigma->0) = -689.06287766 d Force = 0.9612020E-03[ 0.708E-03, 0.121E-02] d Energy = 0.9965617E-03-0.354E-04 d Force = 0.1858541E+01[ 0.186E+01, 0.186E+01] d Ewald = 0.1989982E+01-0.131E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000997 1 .order -0.000980 -0.001227 -0.000734 (g-gl).g = 0.580E-02 g.g = 0.588E-02 gl.gl = 0.479E-02 g(Force) = 0.585E-02 g(Stress)= 0.274E-04 ortho = 0.587E-04 gamma = 1.21205 trial = 0.20618 opt step = 0.51324 (harmonic = 0.51324) maximal distance =0.00335049 next E = -689.063408 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2981814E-03 (-0.2567078E-01) number of electron 559.9999972 magnetization augmentation part 35.1221960 magnetization free energy = -0.676657506587E+03 energy without entropy= -0.676657506587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4999732E-03 (-0.6247287E-03) number of electron 559.9999972 magnetization augmentation part 35.1236581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 1.0305 free energy = -0.676658006560E+03 energy without entropy= -0.676658006560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5642422E-04 (-0.1548005E-04) number of electron 559.9999972 magnetization augmentation part 35.1233958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 1.0896 1.8092 free energy = -0.676657950136E+03 energy without entropy= -0.676657950136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1245295E-04 (-0.7938187E-05) number of electron 559.9999972 magnetization augmentation part 35.1232159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 2.3388 1.0241 1.0241 free energy = -0.676657937683E+03 energy without entropy= -0.676657937683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2939996E-06 (-0.1403910E-05) number of electron 559.9999972 magnetization augmentation part 35.1232159 magnetization free energy = -0.676657937977E+03 energy without entropy= -0.676657937977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4573 2 -35.4573 3 -35.0805 4 -35.0805 5 -35.0201 6 -35.0201 7 -35.0201 8 -35.0201 9 -39.1133 10 -39.1415 11 -39.0399 12 -39.0399 13 -39.0096 14 -39.0096 15 -39.0096 16 -39.0096 17 -95.1258 18 -95.1258 19 -95.1258 20 -95.1258 21 -94.8293 22 -94.8293 23 -94.8293 24 -94.8293 25 -93.8387 26 -93.8387 27 -93.3050 28 -93.3050 29 -93.2219 30 -93.2219 31 -93.2219 32 -93.2219 33 -74.3908 34 -74.3908 35 -74.3908 36 -74.3908 37 -74.6149 38 -74.6149 39 -74.6149 40 -74.6149 41 -74.5991 42 -74.5991 43 -74.5991 44 -74.5991 45 -74.7969 46 -74.7969 47 -74.7969 48 -74.7969 49 -74.5540 50 -74.5540 51 -74.5540 52 -74.5540 53 -74.4821 54 -74.4821 55 -74.4821 56 -74.4821 57 -74.6924 58 -74.6924 59 -74.6924 60 -74.6924 61 -74.1447 62 -74.1447 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42221 -0.00000 3.89071 0.003062 0.000000 0.003013 5.53590 -0.00000 5.47817 -0.003062 0.000000 -0.003013 2.95650 -0.00000 8.84789 0.001364 0.000000 0.006882 16.00160 -0.00000 0.52098 -0.001364 0.000000 -0.006882 22.96624 4.96029 7.83920 0.004126 -0.000807 -0.011085 15.84482 4.96029 1.36984 -0.004126 -0.000807 0.011085 5.91834 3.08618 1.44976 -0.004126 0.000807 0.011085 13.03977 3.08618 7.91911 0.004126 0.000807 -0.011085 9.47905 -0.00000 4.68444 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51582 4.02324 4.72439 -0.000000 0.000000 0.000000 14.44229 4.02324 4.64448 -0.000000 0.000000 0.000000 19.66594 4.02612 2.18935 0.001212 0.008625 -0.013779 19.14512 4.02612 7.01969 -0.001212 0.008625 0.013779 9.21865 4.02036 7.09960 -0.001212 -0.008625 0.013779 9.73946 4.02036 2.26927 0.001212 -0.008625 -0.013779 21.29996 5.29984 4.75759 -0.010058 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-0.023425 6.70951 -0.00000 0.45772 -0.008275 0.000000 0.023425 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0635061218 eV energy without entropy= -689.0635061218 energy(sigma->0) = -689.06350612 d Force = 0.5535771E-03[ 0.520E-04, 0.106E-02] d Energy = 0.6284644E-03-0.749E-04 d Force = 0.2764781E+01[ 0.276E+01, 0.277E+01] d Ewald = 0.2960893E+01-0.196E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1577456E-03 (-0.8710286E-02) number of electron 559.9999973 magnetization augmentation part 35.1214472 magnetization free energy = -0.676658095429E+03 energy without entropy= -0.676658095429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1297014E-03 (-0.2090096E-03) number of electron 559.9999973 magnetization augmentation part 35.1230168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 0.9644 free energy = -0.676658225130E+03 energy without entropy= -0.676658225130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2516303E-04 (-0.7293814E-05) number of electron 559.9999973 magnetization augmentation part 35.1230588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 1.0845 1.8112 free energy = -0.676658199967E+03 energy without entropy= -0.676658199967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7419672E-05 (-0.3581421E-05) number of electron 559.9999973 magnetization augmentation part 35.1230588 magnetization free energy = -0.676658192547E+03 energy without entropy= -0.676658192547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4564 2 -35.4564 3 -35.0791 4 -35.0791 5 -35.0195 6 -35.0195 7 -35.0195 8 -35.0195 9 -39.1128 10 -39.1414 11 -39.0402 12 -39.0402 13 -39.0102 14 -39.0102 15 -39.0102 16 -39.0102 17 -95.1278 18 -95.1278 19 -95.1278 20 -95.1278 21 -94.8286 22 -94.8286 23 -94.8286 24 -94.8286 25 -93.8381 26 -93.8381 27 -93.3035 28 -93.3035 29 -93.2220 30 -93.2220 31 -93.2220 32 -93.2220 33 -74.3896 34 -74.3896 35 -74.3896 36 -74.3896 37 -74.6193 38 -74.6193 39 -74.6193 40 -74.6193 41 -74.5983 42 -74.5983 43 -74.5983 44 -74.5983 45 -74.7976 46 -74.7976 47 -74.7976 48 -74.7976 49 -74.5534 50 -74.5534 51 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-0.2277 XC(G=0): -8.5566 alpha+bet : -7.7459 Fermi energy: -0.2276814619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1751 2.00000 2 -28.1751 2.00000 3 -27.8161 2.00000 4 -27.8159 2.00000 5 -27.7511 2.00000 6 -27.7511 2.00000 7 -27.7450 2.00000 8 -27.7449 2.00000 9 -23.5459 2.00000 10 -23.5371 2.00000 11 -23.4794 2.00000 12 -23.4766 2.00000 13 -23.2259 2.00000 14 -23.2203 2.00000 15 -23.1653 2.00000 16 -23.1609 2.00000 17 -20.0992 2.00000 18 -20.0664 2.00000 19 -20.0455 2.00000 20 -20.0109 2.00000 21 -19.9194 2.00000 22 -19.8976 2.00000 23 -19.8797 2.00000 24 -19.8774 2.00000 25 -19.8484 2.00000 26 -19.8252 2.00000 27 -19.7858 2.00000 28 -19.7841 2.00000 29 -19.6925 2.00000 30 -19.6889 2.00000 31 -19.6675 2.00000 32 -19.6582 2.00000 33 -19.6529 2.00000 34 -19.6386 2.00000 35 -19.6293 2.00000 36 -19.6228 2.00000 37 -19.4053 2.00000 38 -19.3636 2.00000 39 -19.3625 2.00000 40 -19.3489 2.00000 41 -19.3117 2.00000 42 -19.3107 2.00000 43 -19.2858 2.00000 44 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2.18795 0.000876 0.007645 -0.016289 19.14575 4.02579 7.01802 -0.000876 0.007645 0.016289 9.21866 4.02004 7.09868 -0.000876 -0.007645 0.016289 9.73992 4.02004 2.26860 0.000876 -0.007645 -0.016289 21.30100 5.29922 4.75582 -0.008329 -0.000250 -0.006591 17.51177 5.29922 4.45015 0.008329 -0.000250 0.006591 7.58467 2.74660 4.53080 0.008329 0.000250 0.006591 11.37391 2.74660 4.83648 -0.008329 0.000250 -0.006591 17.03128 2.74816 9.26875 -0.019589 -0.001541 0.002552 21.78149 2.74816 -0.06278 0.019589 -0.001541 -0.002552 11.85439 5.29766 0.01787 0.019589 0.001541 -0.002552 7.10419 5.29766 9.34941 -0.019589 0.001541 0.002552 3.90119 -0.00000 2.55884 0.002386 -0.000000 0.007921 15.05738 -0.00000 6.80844 -0.002386 -0.000000 -0.007921 2.25663 -0.00000 5.77669 0.010466 -0.000000 -0.001256 16.70195 -0.00000 3.59058 -0.010466 -0.000000 0.001256 23.37683 6.24713 1.09792 -0.002968 0.006399 -0.003654 15.43593 6.24713 8.10805 0.002968 0.006399 0.003654 5.50884 1.79869 8.18870 0.002968 -0.006399 0.003654 13.44974 1.79869 1.17857 -0.002968 -0.006399 -0.003654 20.41552 3.86456 8.60318 -0.017973 -0.008509 -0.005775 18.39724 3.86456 0.60279 0.017973 -0.008509 0.005775 8.47015 4.18126 0.68345 0.017973 0.008509 0.005775 10.48843 4.18126 8.68383 -0.017973 0.008509 -0.005775 20.88675 4.18549 3.87224 0.014255 0.006946 0.002271 17.92602 4.18549 5.33373 -0.014255 0.006946 -0.002271 7.99893 3.86033 5.41439 -0.014255 -0.006946 -0.002271 10.95965 3.86033 3.95289 0.014255 -0.006946 0.002271 20.72224 5.12281 6.10248 0.015165 -0.007212 0.004788 18.09053 5.12281 3.10349 -0.015165 -0.007212 -0.004788 8.16343 2.92301 3.18414 -0.015165 0.007212 -0.004788 10.79515 2.92301 6.18314 0.015165 0.007212 0.004788 20.85740 6.61093 4.16248 0.004126 -0.006181 -0.013729 17.95537 6.61093 5.04349 -0.004126 -0.006181 0.013729 8.02828 1.43489 5.12415 -0.004126 0.006181 0.013729 10.93030 1.43489 4.24313 0.004126 0.006181 -0.013729 20.37113 1.44761 8.88956 -0.006752 0.039810 0.015487 18.44164 1.44761 0.31641 0.006752 0.039810 -0.015487 8.51455 6.59821 0.39706 0.006752 -0.039810 -0.015487 10.44403 6.59821 8.97021 -0.006752 -0.039810 0.015487 21.25322 2.94613 1.32063 -0.017168 -0.000655 -0.018232 17.55955 2.94613 7.88534 0.017168 -0.000655 0.018232 7.63245 5.09969 7.96600 0.017168 0.000655 0.018232 11.32613 5.09969 1.40128 -0.017168 0.000655 -0.018232 22.78914 5.36720 4.85265 -0.017577 0.000926 0.010189 16.02363 5.36720 4.35332 0.017577 0.000926 -0.010189 6.09653 2.67862 4.43397 0.017577 -0.000926 -0.010189 12.86205 2.67862 4.93330 -0.017577 -0.000926 0.010189 3.39783 2.69818 0.11142 0.024172 -0.001907 0.002344 15.56075 2.69818 9.25585 -0.024172 -0.001907 -0.002344 25.48784 5.34764 9.17520 -0.024172 0.001907 -0.002344 13.32492 5.34764 0.03077 0.024172 0.001907 0.002344 0.71354 -0.00000 1.95265 0.009023 -0.000000 0.002254 18.24504 -0.00000 7.41463 -0.009023 -0.000000 -0.002254 9.99234 -0.00000 6.64871 0.005898 -0.000000 0.002147 8.96624 -0.00000 2.71857 -0.005898 -0.000000 -0.002147 3.63029 2.75531 6.11037 0.010698 0.032239 -0.010721 15.32829 2.75531 3.25691 -0.010698 0.032239 0.010721 25.25538 5.29051 3.17625 -0.010698 -0.032239 0.010721 13.55739 5.29051 6.02972 0.010698 -0.032239 -0.010721 20.38257 5.84845 1.52473 0.002971 -0.002189 0.007931 18.43020 5.84845 7.68124 -0.002971 -0.002189 -0.007931 8.50310 2.19737 7.76189 -0.002971 0.002189 -0.007931 10.45548 2.19737 1.60538 0.002971 0.002189 0.007931 19.82114 2.23337 6.21119 -0.001633 0.001335 0.006371 18.99162 2.23337 2.99478 0.001633 0.001335 -0.006371 9.06453 5.81245 3.07543 0.001633 -0.001335 -0.006371 9.89405 5.81245 6.29185 -0.001633 -0.001335 0.006371 3.61970 3.00811 3.18263 -0.011433 0.000739 0.004029 15.33887 3.00811 6.18465 0.011433 0.000739 -0.004029 25.26597 5.03771 6.10400 0.011433 -0.000739 -0.004029 13.54680 5.03771 3.10197 -0.011433 -0.000739 0.004029 12.26789 -0.00000 7.92837 -0.006467 -0.000000 -0.002300 6.69069 -0.00000 1.43891 0.006467 -0.000000 0.002300 1.67758 -0.00000 2.14634 0.003219 -0.000000 -0.001172 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0.001339 -0.010283 20.55714 6.29031 2.39223 -0.002048 0.013030 -0.014165 18.25563 6.29031 6.81374 0.002048 0.013030 0.014165 8.32853 1.75551 6.89439 0.002048 -0.013030 0.014165 10.63005 1.75551 2.47289 -0.002048 -0.013030 -0.014165 20.48599 2.22325 5.49789 -0.012442 -0.001721 -0.007496 18.32678 2.22325 3.70808 0.012442 -0.001721 0.007496 8.39968 5.82257 3.78873 0.012442 0.001721 0.007496 10.55890 5.82257 5.57855 -0.012442 0.001721 -0.007496 20.19132 1.71337 6.96193 0.029280 -0.008443 -0.012660 18.62145 1.71337 2.24404 -0.029280 -0.008443 0.012660 8.69436 6.33245 2.32469 -0.029280 0.008443 0.012660 10.26422 6.33245 7.04259 0.029280 0.008443 -0.012660 3.70659 2.02526 3.10314 -0.009805 0.000819 0.001475 15.25199 2.02526 6.26414 0.009805 0.000819 -0.001475 25.17908 6.02056 6.18349 0.009805 -0.000819 -0.001475 13.63369 6.02056 3.02248 -0.009805 -0.000819 0.001475 22.63230 3.21460 2.54676 0.005389 -0.008393 0.003751 16.18047 3.21460 6.65921 -0.005389 -0.008393 -0.003751 6.25337 4.83123 6.73987 -0.005389 0.008393 -0.003751 12.70520 4.83123 2.62741 0.005389 0.008393 0.003751 13.21317 -0.00000 7.62548 0.018805 -0.000000 -0.001644 5.74540 -0.00000 1.74180 -0.018805 -0.000000 0.001644 12.24947 -0.00000 8.90954 0.008089 -0.000000 -0.013255 6.70911 -0.00000 0.45774 -0.008089 -0.000000 0.013255 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0644376828 eV energy without entropy= -689.0644376828 energy(sigma->0) = -689.06443768 d Force = 0.8184567E-03[ 0.694E-03, 0.943E-03] d Energy = 0.9315610E-03-0.113E-03 d Force = 0.1472763E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.1908021E+01-0.435E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000932 1 .order -0.000927 -0.001067 -0.000787 (g-gl).g = 0.354E-02 g.g = 0.376E-02 gl.gl = 0.588E-02 g(Force) = 0.342E-02 g(Stress)= 0.341E-03 ortho = 0.372E-03 gamma = 0.60216 trial = 0.26759 opt step = 1.01975 (harmonic = 1.01975) maximal distance =0.00546739 next E = -689.065540 (d E = -0.00203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1446254E-02 (-0.6879054E-01) number of electron 559.9999976 magnetization augmentation part 35.1175417 magnetization free energy = -0.676656753713E+03 energy without entropy= -0.676656753713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1012792E-02 (-0.1644821E-02) number of electron 559.9999976 magnetization augmentation part 35.1220743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.676657766504E+03 energy without entropy= -0.676657766504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1982850E-03 (-0.5912146E-04) number of electron 559.9999976 magnetization augmentation part 35.1221196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 1.0763 1.8281 free energy = -0.676657568219E+03 energy without entropy= -0.676657568219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5816300E-04 (-0.2880606E-04) number of electron 559.9999976 magnetization augmentation part 35.1212857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.2867 0.9355 0.9355 free energy = -0.676657510056E+03 energy without entropy= -0.676657510056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5826223E-06 (-0.4798148E-05) number of electron 559.9999976 magnetization augmentation part 35.1212857 magnetization free energy = -0.676657509474E+03 energy without entropy= -0.676657509474E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4535 2 -35.4535 3 -35.0762 4 -35.0762 5 -35.0174 6 -35.0174 7 -35.0174 8 -35.0174 9 -39.1103 10 -39.1423 11 -39.0409 12 -39.0409 13 -39.0121 14 -39.0121 15 -39.0121 16 -39.0121 17 -95.1333 18 -95.1333 19 -95.1333 20 -95.1333 21 -94.8270 22 -94.8270 23 -94.8270 24 -94.8270 25 -93.8361 26 -93.8361 27 -93.2992 28 -93.2992 29 -93.2215 30 -93.2215 31 -93.2215 32 -93.2215 33 -74.3874 34 -74.3874 35 -74.3874 36 -74.3874 37 -74.6326 38 -74.6326 39 -74.6326 40 -74.6326 41 -74.5970 42 -74.5970 43 -74.5970 44 -74.5970 45 -74.7988 46 -74.7988 47 -74.7988 48 -74.7988 49 -74.5484 50 -74.5484 51 -74.5484 52 -74.5484 53 -74.4836 54 -74.4836 55 -74.4836 56 -74.4836 57 -74.6953 58 -74.6953 59 -74.6953 60 -74.6953 61 -74.1398 62 -74.1398 63 -74.1398 64 -74.1398 65 -75.1940 66 -75.1940 67 -74.8621 68 -74.8621 69 -75.0693 70 -75.0693 71 -75.0693 72 -75.0693 73 -74.8222 74 -74.8222 75 -74.8222 76 -74.8222 77 -75.3300 78 -75.3300 79 -75.3300 80 -75.3300 81 -75.1081 82 -75.1081 83 -75.1081 84 -75.1081 85 -75.0443 86 -75.0443 87 -38.7164 88 -38.7164 89 -39.0999 90 -39.0999 91 -38.0118 92 -38.0118 93 -38.9453 94 -38.9453 95 -38.2194 96 -38.2194 97 -38.2194 98 -38.2194 99 -38.5455 100 -38.5454 101 -38.5455 102 -38.5454 103 -38.2239 104 -38.2238 105 -38.2239 106 -38.2238 107 -38.4560 108 -38.4560 109 -38.4560 110 -38.4560 111 -39.0651 112 -39.0651 113 -39.0651 114 -39.0651 115 -38.8032 116 -38.8032 117 -38.8032 118 -38.8032 119 -38.6047 120 -38.6047 121 -38.6047 122 -38.6047 123 -38.4454 124 -38.4454 125 -38.4454 126 -38.4454 127 -38.5469 128 -38.5469 129 -38.7213 130 -38.7213 E-fermi : -0.2289 XC(G=0): -8.5572 alpha+bet : -7.7468 Fermi energy: -0.2288751262 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1723 2.00000 2 -28.1722 2.00000 3 -27.8132 2.00000 4 -27.8131 2.00000 5 -27.7489 2.00000 6 -27.7489 2.00000 7 -27.7428 2.00000 8 -27.7428 2.00000 9 -23.5420 2.00000 10 -23.5331 2.00000 11 -23.4755 2.00000 12 -23.4726 2.00000 13 -23.2220 2.00000 14 -23.2164 2.00000 15 -23.1613 2.00000 16 -23.1569 2.00000 17 -20.0964 2.00000 18 -20.0636 2.00000 19 -20.0427 2.00000 20 -20.0080 2.00000 21 -19.9198 2.00000 22 -19.8972 2.00000 23 -19.8841 2.00000 24 -19.8823 2.00000 25 -19.8469 2.00000 26 -19.8235 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0.026290 0.034041 0.007854 13.04408 6.10244 5.79281 -0.026290 0.034041 -0.007854 21.28137 5.80996 1.10051 0.019555 -0.001313 -0.016112 17.53619 5.80996 8.09682 -0.019555 -0.001313 0.016112 7.60736 2.23402 8.17955 -0.019555 0.001313 0.016112 11.35254 2.23402 1.18324 0.019555 0.001313 -0.016112 20.56104 6.28968 2.38703 -0.003678 0.014725 -0.008600 18.25652 6.28968 6.81030 0.003678 0.014725 0.008600 8.32769 1.75430 6.89303 0.003678 -0.014725 0.008600 10.63221 1.75430 2.46976 -0.003678 -0.014725 -0.008600 20.48697 2.22414 5.49074 -0.025874 -0.004304 0.013143 18.33059 2.22414 3.70660 0.025874 -0.004304 -0.013143 8.40176 5.81983 3.78933 0.025874 0.004304 -0.013143 10.55814 5.81983 5.57347 -0.025874 0.004304 0.013143 20.19739 1.71212 6.95602 0.028319 -0.003892 -0.015444 18.62017 1.71212 2.24132 -0.028319 -0.003892 0.015444 8.69134 6.33186 2.32405 -0.028319 0.003892 0.015444 10.26856 6.33186 7.03874 0.028319 0.003892 -0.015444 3.70617 2.02452 3.10239 -0.006610 -0.039403 -0.000816 15.25373 2.02452 6.26041 0.006610 -0.039403 0.000816 25.18256 6.01946 6.17768 0.006610 0.039403 0.000816 13.63500 6.01946 3.01966 -0.006610 0.039403 -0.000816 22.63486 3.21230 2.54276 -0.024374 0.000181 -0.014313 16.18270 3.21230 6.65457 0.024374 0.000181 0.014313 6.25387 4.83168 6.73730 0.024374 -0.000181 0.014313 12.70603 4.83168 2.62549 -0.024374 -0.000181 -0.014313 13.21631 -0.00000 7.62155 0.009794 0.000000 0.000945 5.74359 -0.00000 1.74124 -0.009794 0.000000 -0.000945 12.25190 -0.00000 8.90500 0.007844 0.000000 0.015050 6.70800 -0.00000 0.45779 -0.007844 0.000000 -0.015050 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0656423781 eV energy without entropy= -689.0656423781 energy(sigma->0) = -689.06564238 d Force = 0.1087944E-02[ 0.226E-03, 0.195E-02] d Energy = 0.1204695E-02-0.117E-03 d Force = 0.4139396E+01[ 0.414E+01, 0.414E+01] d Ewald = 0.5362933E+01-0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2268998E-04 (-0.5072080E-02) number of electron 559.9999977 magnetization augmentation part 35.1197442 magnetization free energy = -0.676657532746E+03 energy without entropy= -0.676657532746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7589572E-04 (-0.1184876E-03) number of electron 559.9999977 magnetization augmentation part 35.1213622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 0.9974 free energy = -0.676657608642E+03 energy without entropy= -0.676657608642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1124947E-04 (-0.3482957E-05) number of electron 559.9999977 magnetization augmentation part 35.1218074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 1.0144 1.7151 free energy = -0.676657597392E+03 energy without entropy= -0.676657597392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2550303E-05 (-0.1567733E-05) number of electron 559.9999977 magnetization augmentation part 35.1218074 magnetization free energy = -0.676657594842E+03 energy without entropy= -0.676657594842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4528 2 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0.001841 -0.008694 18.99351 2.23209 2.98967 -0.006614 0.001841 0.008694 9.06429 5.81133 3.07284 -0.006614 -0.001841 0.008694 9.89592 5.81133 6.28890 0.006614 -0.001841 -0.008694 3.61771 3.00588 3.18253 0.017857 0.030904 0.025266 15.34249 3.00588 6.17921 -0.017857 0.030904 -0.025266 25.27171 5.03754 6.09604 -0.017857 -0.030904 -0.025266 13.54693 5.03754 3.09935 0.017857 -0.030904 0.025266 12.27151 -0.00000 7.92336 0.004290 0.000000 -0.031156 6.68870 -0.00000 1.43837 -0.004290 0.000000 0.031156 1.67737 -0.00000 2.14739 0.023118 0.000000 0.001985 17.28284 -0.00000 7.21434 -0.023118 0.000000 -0.001985 0.26234 -0.00000 2.81288 0.010961 0.000000 -0.009836 18.69787 -0.00000 6.54886 -0.010961 0.000000 0.009836 10.90967 -0.00000 7.04720 0.032027 0.000000 0.006688 8.05054 -0.00000 2.31454 -0.032027 0.000000 -0.006688 9.39714 -0.00000 7.41219 0.000303 0.000000 0.002794 9.56307 -0.00000 1.94954 -0.000303 0.000000 -0.002794 4.25163 2.46441 6.84598 0.001934 -0.010536 -0.014322 14.70858 2.46441 2.51576 -0.001934 -0.010536 0.014322 24.63779 5.57901 2.43258 -0.001934 0.010536 0.014322 14.18085 5.57901 6.76280 0.001934 0.010536 -0.014322 3.11504 1.94172 5.87549 -0.019701 -0.023490 -0.005409 15.84517 1.94172 3.48625 0.019701 -0.023490 0.005409 25.77439 6.10169 3.40308 0.019701 0.023490 0.005409 13.04425 6.10169 5.79231 -0.019701 0.023490 -0.005409 21.28250 5.80943 1.09965 0.015367 -0.001153 -0.014845 17.53614 5.80943 8.09574 -0.015367 -0.001153 0.014845 7.60692 2.23398 8.17892 -0.015367 0.001153 0.014845 11.35329 2.23398 1.18282 0.015367 0.001153 -0.014845 20.56192 6.28951 2.38582 -0.003428 0.015212 -0.005864 18.25672 6.28951 6.80957 0.003428 0.015212 0.005864 8.32750 1.75390 6.89274 0.003428 -0.015212 0.005864 10.63270 1.75390 2.46899 -0.003428 -0.015212 -0.005864 20.48703 2.22432 5.48911 -0.022271 -0.004378 0.009874 18.33161 2.22432 3.70627 0.022271 -0.004378 -0.009874 8.40239 5.81909 3.78945 0.022271 0.004378 -0.009874 10.55781 5.81909 5.57229 -0.022271 0.004378 0.009874 20.19901 1.71176 6.95455 0.026571 -0.001564 -0.017428 18.61963 1.71176 2.24084 -0.026571 -0.001564 0.017428 8.69042 6.33165 2.32401 -0.026571 0.001564 0.017428 10.26979 6.33165 7.03772 0.026571 0.001564 -0.017428 3.70603 2.02411 3.10220 -0.006190 -0.035672 0.000237 15.25418 2.02411 6.25954 0.006190 -0.035672 -0.000237 25.18339 6.01930 6.17637 0.006190 0.035672 -0.000237 13.63525 6.01930 3.01902 -0.006190 0.035672 0.000237 22.63530 3.21168 2.54184 -0.024949 0.001614 -0.014337 16.18334 3.21168 6.65355 0.024949 0.001614 0.014337 6.25413 4.83173 6.73672 0.024949 -0.001614 0.014337 12.70608 4.83173 2.62502 -0.024949 -0.001614 -0.014337 13.21713 -0.00000 7.62061 0.008095 0.000000 0.000518 5.74307 -0.00000 1.74113 -0.008095 0.000000 -0.000518 12.25256 -0.00000 8.90395 0.007068 0.000000 0.012794 6.70765 -0.00000 0.45778 -0.007068 0.000000 -0.012794 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0663302608 eV energy without entropy= -689.0663302608 energy(sigma->0) = -689.06633026 d Force = 0.6879855E-03[ 0.628E-03, 0.748E-03] d Energy = 0.6878827E-03 0.103E-06 d Force = 0.2552691E+00[ 0.255E+00, 0.255E+00] d Ewald = 0.7507692E+00-0.496E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000688 1 .order -0.000690 -0.000752 -0.000629 (g-gl).g = 0.716E-02 g.g = 0.702E-02 gl.gl = 0.376E-02 g(Force) = 0.693E-02 g(Stress)= 0.946E-04 ortho = 0.269E-03 gamma = 1.90184 trial = 0.09974 opt step = 0.39897 (harmonic = 0.60981) maximal distance =0.00461321 next E = -689.067940 (d E = -0.00230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9114799E-03 (-0.4562336E-01) number of electron 559.9999981 magnetization augmentation part 35.1163398 magnetization free energy = -0.676656685913E+03 energy without entropy= -0.676656685913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6259108E-03 (-0.1038135E-02) number of electron 559.9999981 magnetization augmentation part 35.1211562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.676657311823E+03 energy without entropy= -0.676657311823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1087944E-03 (-0.3478305E-04) number of electron 559.9999981 magnetization augmentation part 35.1225549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 1.0416 1.6649 free energy = -0.676657203029E+03 energy without entropy= -0.676657203029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2846508E-04 (-0.1544334E-04) number of electron 559.9999981 magnetization augmentation part 35.1221843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.1419 0.9850 0.9850 free energy = -0.676657174564E+03 energy without entropy= -0.676657174564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.8778297E-06 (-0.2312359E-05) number of electron 559.9999981 magnetization augmentation part 35.1221843 magnetization free energy = -0.676657175442E+03 energy without entropy= -0.676657175442E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4517 2 -35.4517 3 -35.0772 4 -35.0772 5 -35.0164 6 -35.0164 7 -35.0164 8 -35.0164 9 -39.1103 10 -39.1451 11 -39.0360 12 -39.0360 13 -39.0094 14 -39.0094 15 -39.0094 16 -39.0094 17 -95.1310 18 -95.1310 19 -95.1310 20 -95.1310 21 -94.8243 22 -94.8243 23 -94.8243 24 -94.8243 25 -93.8402 26 -93.8402 27 -93.3006 28 -93.3006 29 -93.2213 30 -93.2213 31 -93.2213 32 -93.2213 33 -74.3809 34 -74.3809 35 -74.3809 36 -74.3809 37 -74.6231 38 -74.6232 39 -74.6231 40 -74.6232 41 -74.6016 42 -74.6016 43 -74.6016 44 -74.6016 45 -74.8000 46 -74.8000 47 -74.8000 48 -74.8000 49 -74.5447 50 -74.5447 51 -74.5447 52 -74.5447 53 -74.4754 54 -74.4754 55 -74.4754 56 -74.4754 57 -74.6937 58 -74.6937 59 -74.6937 60 -74.6937 61 -74.1482 62 -74.1482 63 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2.00000 252 -1.0952 2.00000 253 -1.0799 2.00000 254 -1.0726 2.00000 255 -1.0602 2.00000 256 -1.0422 2.00000 257 -1.0314 2.00000 258 -1.0155 2.00000 259 -0.9902 2.00000 260 -0.9813 2.00000 261 -0.9778 2.00000 262 -0.9707 2.00000 263 -0.9696 2.00000 264 -0.9622 2.00000 265 -0.9433 2.00000 266 -0.9342 2.00000 267 -0.8795 2.00000 268 -0.8760 2.00000 269 -0.8492 2.00000 270 -0.8233 2.00000 271 -0.7873 2.00000 272 -0.7846 2.00000 273 -0.7789 2.00000 274 -0.7463 2.00000 275 -0.6826 2.00000 276 -0.6785 2.00000 277 -0.6722 2.00000 278 -0.6672 2.00000 279 -0.5002 2.00000 280 -0.4861 2.00000 281 4.4777 0.00000 282 5.6100 0.00000 283 5.8010 0.00000 284 6.1008 0.00000 285 6.2162 0.00000 286 6.3786 0.00000 287 6.4397 0.00000 288 6.5152 0.00000 289 6.6539 0.00000 290 6.7419 0.00000 291 6.8638 0.00000 292 6.9452 0.00000 293 6.9887 0.00000 294 7.0336 0.00000 295 7.1643 0.00000 296 7.1977 0.00000 297 7.2054 0.00000 298 7.2757 0.00000 299 7.4176 0.00000 300 7.5030 0.00000 301 7.5162 0.00000 302 7.5189 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-0.00000 8.90082 0.005066 -0.000000 0.005950 6.70660 -0.00000 0.45775 -0.005066 -0.000000 -0.005950 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0677073556 eV energy without entropy= -689.0677073556 energy(sigma->0) = -689.06770736 d Force = 0.1375868E-02[ 0.868E-03, 0.188E-02] d Energy = 0.1377095E-02-0.123E-05 d Force = 0.7681761E+00[ 0.770E+00, 0.766E+00] d Ewald = 0.2255561E+01-0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5955736E-02 (-0.1825000E+00) number of electron 559.9999989 magnetization augmentation part 35.1111386 magnetization free energy = -0.676651218828E+03 energy without entropy= -0.676651218828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2531905E-02 (-0.4160446E-02) number of electron 559.9999989 magnetization augmentation part 35.1208548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.676653750733E+03 energy without entropy= -0.676653750733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4326637E-03 (-0.1367191E-03) number of electron 559.9999989 magnetization augmentation part 35.1235834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 1.0438 1.6759 free energy = -0.676653318070E+03 energy without entropy= -0.676653318070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1168607E-03 (-0.6174218E-04) number of electron 559.9999989 magnetization augmentation part 35.1228186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.1413 0.9851 0.9851 free energy = -0.676653201209E+03 energy without entropy= -0.676653201209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.1111803E-05 (-0.9671676E-05) number of electron 559.9999989 magnetization augmentation part 35.1228186 magnetization free energy = -0.676653202321E+03 energy without entropy= -0.676653202321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4492 2 -35.4492 3 -35.0799 4 -35.0799 5 -35.0156 6 -35.0156 7 -35.0156 8 -35.0156 9 -39.1092 10 -39.1497 11 -39.0281 12 -39.0281 13 -39.0043 14 -39.0043 15 -39.0043 16 -39.0043 17 -95.1275 18 -95.1275 19 -95.1275 20 -95.1275 21 -94.8206 22 -94.8206 23 -94.8206 24 -94.8206 25 -93.8467 26 -93.8467 27 -93.3030 28 -93.3030 29 -93.2216 30 -93.2217 31 -93.2216 32 -93.2217 33 -74.3711 34 -74.3711 35 -74.3711 36 -74.3711 37 -74.6084 38 -74.6084 39 -74.6084 40 -74.6084 41 -74.6075 42 -74.6075 43 -74.6075 44 -74.6075 45 -74.8014 46 -74.8014 47 -74.8014 48 -74.8014 49 -74.5400 50 -74.5400 51 -74.5400 52 -74.5400 53 -74.4632 54 -74.4632 55 -74.4632 56 -74.4632 57 -74.6901 58 -74.6901 59 -74.6901 60 -74.6901 61 -74.1604 62 -74.1604 63 -74.1604 64 -74.1604 65 -75.1882 66 -75.1882 67 -74.8603 68 -74.8603 69 -75.0610 70 -75.0610 71 -75.0610 72 -75.0610 73 -74.8137 74 -74.8137 75 -74.8137 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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 -14.713 0.110 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.110 -2.133 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.774 0.000 -0.000 -16.527 0.000 -0.000 -0.001 -0.001 0.000 -16.776 0.001 0.000 -16.529 0.001 -0.001 -0.001 -0.000 0.001 -16.775 -0.000 0.001 -16.528 0.000 0.000 -16.527 0.000 -0.000 -16.276 0.000 -0.000 -0.001 -0.001 0.000 -16.529 0.001 0.000 -16.278 0.001 -0.001 -0.001 -0.000 0.001 -16.528 -0.000 0.001 -16.277 -0.000 -0.000 -0.002 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -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 -0.015 -0.021 0.000 0.015 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.212 0.000 0.075 0.009 0.000 -0.066 0.002 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 3.267 0.000 0.000 -1.250 0.000 0.000 0.032 0.007 0.000 0.000 0.000 -0.015 0.075 0.000 3.134 -0.030 0.000 -1.145 0.032 0.000 0.000 0.030 -0.014 -0.005 -0.021 0.009 0.000 -0.030 3.273 0.000 0.032 -1.265 0.000 0.000 -0.017 -0.009 -0.010 0.000 0.000 -1.250 0.000 0.000 1.245 0.000 0.000 -0.026 -0.006 0.000 0.000 0.000 0.015 -0.066 0.000 -1.145 0.032 0.000 1.166 -0.035 0.000 0.000 -0.025 0.014 0.005 0.022 0.002 0.000 0.032 -1.265 0.000 -0.035 1.268 0.000 0.000 0.013 0.009 0.011 0.000 0.000 0.032 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.017 0.000 -0.025 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2932639 Edisp (eV): -12.41407 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.01610 1136.01610 1136.01610 Ewald -5216.46169 -8246.31840 -7189.99312 -0.00000 0.00000 381.91480 Hartree 5992.86072 3950.06476 4394.44679 0.00002 0.00000 264.09876 E(xc) -2508.43931 -2513.18655 -2509.64760 0.00013 0.00001 1.14619 Local -9032.44742 -4179.35977 -5468.85298 0.00116 -0.00001 -628.18883 n-local -685.80420 -694.95289 -686.00391 0.00370 -0.00073 -2.20340 augment 157.19134 170.98560 156.35998 -0.00086 -0.00008 -0.41575 Kinetic 10170.57438 10391.50769 10181.73602 0.06688 0.00009 -16.75568 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97390 -14.97359 -13.62271 -0.00000 0.00000 0.43255 ------------------------------------------------------------------------------------- Total -0.48398 -0.21705 0.43856 0.00000 0.00000 0.02864 in kB -0.51015 -0.22879 0.46227 0.00000 0.00000 0.03019 external pressure = -0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1519.99 direct lattice vectors reciprocal lattice vectors 19.865390624 0.000000000 -0.174382481 0.050380696 -0.062201859 0.004772305 9.932695312 8.038344914 -0.087191241 0.000000000 0.124403719 0.000000000 -0.902406587 0.000000000 9.526605603 0.000922208 0.000000000 0.105056538 length of vectors 19.866155992 12.778146479 9.569250334 0.080187660 0.124403719 0.105060586 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.70449 -0.00000 0.45768 -0.000911 -0.000000 0.007656 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0672766466 eV energy without entropy= -689.0672766466 energy(sigma->0) = -689.06727665 d Force =-0.3315541E-03[-0.240E-02, 0.174E-02] d Energy =-0.4307091E-03 0.992E-04 d Force = 0.1547185E+01[ 0.155E+01, 0.154E+01] d Ewald = 0.4525778E+01-0.298E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2207697E-02 (-0.6441819E-01) number of electron 559.9999984 magnetization augmentation part 35.1286379 magnetization free energy = -0.676655408906E+03 energy without entropy= -0.676655408906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8699162E-03 (-0.1450418E-02) number of electron 559.9999984 magnetization augmentation part 35.1226975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.676656278823E+03 energy without entropy= -0.676656278823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1536720E-03 (-0.5169460E-04) number of electron 559.9999984 magnetization augmentation part 35.1206938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 1.0656 1.5877 free energy = -0.676656125151E+03 energy without entropy= -0.676656125151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4676242E-04 (-0.2149807E-04) number of electron 559.9999984 magnetization augmentation part 35.1210492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.1167 0.9807 0.9807 free energy = -0.676656078388E+03 energy without entropy= -0.676656078388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2961817E-05 (-0.3449630E-05) number of electron 559.9999984 magnetization augmentation part 35.1210492 magnetization free energy = -0.676656075426E+03 energy without entropy= -0.676656075426E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2932131 Edisp (eV): -12.41198 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.80145 1135.80145 1135.80145 Ewald -5217.69575 -8241.94088 -7190.44468 0.00000 -0.00000 380.41844 Hartree 5993.00772 3952.54412 4393.47445 0.00001 0.00000 263.02150 E(xc) -2508.44633 -2513.17361 -2509.63160 0.00013 0.00001 1.15148 Local -9031.59529 -4185.56222 -5466.96511 0.00117 -0.00001 -625.65553 n-local -685.97799 -694.96438 -686.03652 0.00371 -0.00081 -2.22018 augment 157.21043 170.95761 156.33088 -0.00092 -0.00009 -0.40042 Kinetic 10171.19121 10391.07720 10181.27490 0.06695 0.00002 -16.62128 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96909 -14.97424 -13.62986 -0.00000 0.00000 0.43057 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0.003797 -0.007615 20.20780 1.70983 6.94659 0.016863 0.011650 -0.029304 18.61672 1.70983 2.23820 -0.016863 0.011650 0.029304 8.68540 6.33052 2.32380 -0.016863 -0.011650 0.029304 10.27649 6.33052 7.03219 0.016863 -0.011650 -0.029304 3.70530 2.02193 3.10117 -0.004233 -0.014314 0.006926 15.25658 2.02193 6.25482 0.004233 -0.014314 -0.006926 25.18790 6.01842 6.16922 0.004233 0.014314 -0.006926 13.63662 6.01842 3.01557 -0.004233 0.014314 0.006926 22.63766 3.20832 2.53684 -0.028470 0.009698 -0.013347 16.18686 3.20832 6.64796 0.028470 0.009698 0.013347 6.25554 4.83203 6.73356 0.028470 -0.009698 0.013347 12.70634 4.83203 2.62244 -0.028470 -0.009698 -0.013347 13.22163 -0.00000 7.61549 -0.000551 -0.000000 -0.002647 5.74025 -0.00000 1.74050 0.000551 -0.000000 0.002647 12.25614 -0.00000 8.89827 0.003483 -0.000000 0.000558 6.70574 -0.00000 0.45772 -0.003483 -0.000000 -0.000558 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0680532742 eV energy without entropy= -689.0680532742 energy(sigma->0) = -689.06805327 d Force = 0.6909393E-03[-0.447E-04, 0.143E-02] d Energy = 0.7766276E-03-0.857E-04 d Force =-0.9217698E+00[-0.919E+00,-0.924E+00] d Ewald =-0.2691927E+01 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6651253E-03 (-0.1210238E-01) number of electron 559.9999986 magnetization augmentation part 35.1185514 magnetization free energy = -0.676655413263E+03 energy without entropy= -0.676655413263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1753405E-03 (-0.2720010E-03) number of electron 559.9999986 magnetization augmentation part 35.1219957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 1.0899 free energy = -0.676655588603E+03 energy without entropy= -0.676655588603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3366562E-04 (-0.9636762E-05) number of electron 559.9999986 magnetization augmentation part 35.1237050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 1.0681 1.9054 free energy = -0.676655554938E+03 energy without entropy= -0.676655554938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5675982E-05 (-0.3618068E-05) number of electron 559.9999986 magnetization augmentation part 35.1237050 magnetization free energy = -0.676655549262E+03 energy without entropy= -0.676655549262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4496 2 -35.4496 3 -35.0774 4 -35.0774 5 -35.0146 6 -35.0146 7 -35.0146 8 -35.0146 9 -39.1088 10 -39.1448 11 -39.0316 12 -39.0316 13 -39.0078 14 -39.0078 15 -39.0078 16 -39.0078 17 -95.1273 18 -95.1273 19 -95.1273 20 -95.1273 21 -94.8221 22 -94.8221 23 -94.8221 24 -94.8221 25 -93.8437 26 -93.8437 27 -93.3003 28 -93.3003 29 -93.2203 30 -93.2203 31 -93.2203 32 -93.2203 33 -74.3785 34 -74.3785 35 -74.3785 36 -74.3785 37 -74.6174 38 -74.6174 39 -74.6174 40 -74.6174 41 -74.6011 42 -74.6011 43 -74.6011 44 -74.6011 45 -74.7994 46 -74.7994 47 -74.7994 48 -74.7994 49 -74.5401 50 -74.5401 51 -74.5401 52 -74.5401 53 -74.4720 54 -74.4720 55 -74.4720 56 -74.4720 57 -74.6912 58 -74.6912 59 -74.6912 60 -74.6912 61 -74.1500 62 -74.1500 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42471 -0.00000 3.88388 0.005821 0.000000 -0.002212 5.53702 -0.00000 5.47086 -0.005821 0.000000 0.002212 2.95295 -0.00000 8.84761 -0.002235 0.000000 0.006711 16.00879 -0.00000 0.50713 0.002235 0.000000 -0.006711 22.97524 4.95400 7.81886 0.003951 0.003177 -0.001916 15.84954 4.95400 1.36355 -0.003951 0.003177 0.001916 5.91802 3.08538 1.44972 -0.003951 -0.003177 0.001916 13.04372 3.08538 7.90502 0.003951 -0.003177 -0.001916 9.48087 -0.00000 4.67737 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51511 4.01969 4.72045 -0.000000 0.000000 0.000000 14.44663 4.01969 4.63429 -0.000000 0.000000 0.000000 19.67477 4.02272 2.17624 0.006885 -0.000918 -0.020234 19.15001 4.02272 7.00617 -0.006885 -0.000918 0.020234 9.21849 4.01666 7.09233 -0.006885 0.000918 0.020234 9.74325 4.01666 2.26241 0.006885 0.000918 -0.020234 21.30831 5.29471 4.74374 -0.003203 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0.000000 -0.011422 6.70495 -0.00000 0.45777 -0.002479 0.000000 0.011422 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0687785232 eV energy without entropy= -689.0687785232 energy(sigma->0) = -689.06877852 d Force = 0.7310777E-03[ 0.548E-03, 0.914E-03] d Energy = 0.7252490E-03 0.583E-05 d Force =-0.4685464E+00[-0.469E+00,-0.469E+00] d Ewald = 0.5139888E+00-0.983E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000725 1 .order -0.000726 -0.000915 -0.000536 (g-gl).g = 0.496E-02 g.g = 0.443E-02 gl.gl = 0.702E-02 g(Force) = 0.430E-02 g(Stress)= 0.126E-03 ortho =-0.420E-04 gamma = 0.70670 trial = 0.20816 opt step = 0.50233 (harmonic = 0.50233) maximal distance =0.00451343 next E = -689.069158 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1614710E-02 (-0.2420313E-01) number of electron 559.9999990 magnetization augmentation part 35.1192285 magnetization free energy = -0.676653940228E+03 energy without entropy= -0.676653940228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3650338E-03 (-0.5503098E-03) number of electron 559.9999990 magnetization augmentation part 35.1237963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 1.0978 free energy = -0.676654305261E+03 energy without entropy= -0.676654305261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6169336E-04 (-0.1876250E-04) number of electron 559.9999990 magnetization augmentation part 35.1260208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 1.0585 1.9329 free energy = -0.676654243568E+03 energy without entropy= -0.676654243568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8461298E-05 (-0.7196714E-05) number of electron 559.9999990 magnetization augmentation part 35.1260208 magnetization free energy = -0.676654235107E+03 energy without entropy= -0.676654235107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4480 2 -35.4480 3 -35.0752 4 -35.0752 5 -35.0123 6 -35.0123 7 -35.0123 8 -35.0123 9 -39.1073 10 -39.1409 11 -39.0301 12 -39.0301 13 -39.0092 14 -39.0092 15 -39.0092 16 -39.0092 17 -95.1245 18 -95.1246 19 -95.1245 20 -95.1246 21 -94.8211 22 -94.8211 23 -94.8211 24 -94.8211 25 -93.8447 26 -93.8447 27 -93.2986 28 -93.2986 29 -93.2185 30 -93.2185 31 -93.2185 32 -93.2185 33 -74.3816 34 -74.3816 35 -74.3816 36 -74.3816 37 -74.6182 38 -74.6182 39 -74.6182 40 -74.6182 41 -74.5972 42 -74.5972 43 -74.5972 44 -74.5972 45 -74.7981 46 -74.7981 47 -74.7981 48 -74.7981 49 -74.5357 50 -74.5357 51 -74.5357 52 -74.5357 53 -74.4740 54 -74.4740 55 -74.4740 56 -74.4740 57 -74.6897 58 -74.6897 59 -74.6897 60 -74.6897 61 -74.1465 62 -74.1465 63 -74.1465 64 -74.1465 65 -75.1852 66 -75.1852 67 -74.8585 68 -74.8585 69 -75.0645 70 -75.0645 71 -75.0645 72 -75.0645 73 -74.8154 74 -74.8154 75 -74.8154 76 -74.8154 77 -75.3297 78 -75.3297 79 -75.3297 80 -75.3297 81 -75.0935 82 -75.0935 83 -75.0935 84 -75.0935 85 -75.0459 86 -75.0459 87 -38.7034 88 -38.7034 89 -39.0964 90 -39.0964 91 -37.9945 92 -37.9945 93 -38.9371 94 -38.9371 95 -38.2154 96 -38.2153 97 -38.2154 98 -38.2153 99 -38.5244 100 -38.5244 101 -38.5244 102 -38.5244 103 -38.2110 104 -38.2110 105 -38.2110 106 -38.2110 107 -38.4534 108 -38.4534 109 -38.4534 110 -38.4534 111 -39.0708 112 -39.0707 113 -39.0708 114 -39.0707 115 -38.8041 116 -38.8041 117 -38.8041 118 -38.8041 119 -38.5795 120 -38.5795 121 -38.5795 122 -38.5795 123 -38.4167 124 -38.4167 125 -38.4167 126 -38.4167 127 -38.5511 128 -38.5511 129 -38.7069 130 -38.7069 E-fermi : -0.2271 XC(G=0): -8.5599 alpha+bet : -7.7517 Fermi energy: -0.2270735731 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1669 2.00000 2 -28.1669 2.00000 3 -27.8122 2.00000 4 -27.8121 2.00000 5 -27.7440 2.00000 6 -27.7440 2.00000 7 -27.7379 2.00000 8 -27.7378 2.00000 9 -23.5513 2.00000 10 -23.5424 2.00000 11 -23.4854 2.00000 12 -23.4826 2.00000 13 -23.2239 2.00000 14 -23.2184 2.00000 15 -23.1637 2.00000 16 -23.1593 2.00000 17 -20.0955 2.00000 18 -20.0616 2.00000 19 -20.0444 2.00000 20 -20.0085 2.00000 21 -19.9118 2.00000 22 -19.8901 2.00000 23 -19.8692 2.00000 24 -19.8664 2.00000 25 -19.8397 2.00000 26 -19.8165 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15.25706 2.02006 6.25212 0.002299 0.010375 -0.012219 25.18887 6.01793 6.16516 0.002299 -0.010375 -0.012219 13.63628 6.01793 3.01389 -0.002299 -0.010375 0.012219 22.63657 3.20622 2.53384 0.018274 0.003562 0.012252 16.18858 3.20622 6.64521 -0.018274 0.003562 -0.012252 6.25677 4.83178 6.73217 -0.018274 -0.003562 -0.012252 12.70476 4.83178 2.62080 0.018274 -0.003562 0.012252 13.22358 -0.00000 7.61262 0.012392 -0.000000 -0.010947 5.73795 -0.00000 1.74035 -0.012392 -0.000000 0.010947 12.25770 -0.00000 8.89514 0.001431 -0.000000 -0.028128 6.70383 -0.00000 0.45784 -0.001431 -0.000000 0.028128 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0692277858 eV energy without entropy= -689.0692277858 energy(sigma->0) = -689.06922779 d Force = 0.4458567E-03[ 0.117E-03, 0.775E-03] d Energy = 0.4492626E-03-0.341E-05 d Force =-0.6621968E+00[-0.662E+00,-0.662E+00] d Ewald = 0.7266019E+00-0.139E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.1150606E-03 (-0.8132473E-02) number of electron 559.9999990 magnetization augmentation part 35.1242934 magnetization free energy = -0.676654358628E+03 energy without entropy= -0.676654358628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1299761E-03 (-0.1743090E-03) number of electron 559.9999990 magnetization augmentation part 35.1252952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.676654488605E+03 energy without entropy= -0.676654488605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1450628E-04 (-0.4834009E-05) number of electron 559.9999990 magnetization augmentation part 35.1254126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 1.1289 1.6821 free energy = -0.676654474098E+03 energy without entropy= -0.676654474098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.2954243E-05 (-0.2285910E-05) number of electron 559.9999990 magnetization augmentation part 35.1254126 magnetization free energy = -0.676654471144E+03 energy without entropy= -0.676654471144E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4470 2 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0.003330 2.95213 -0.00000 8.84855 -0.001796 0.000000 0.006701 16.00911 -0.00000 0.50429 0.001796 0.000000 -0.006701 22.97573 4.95242 7.81545 0.004838 0.004212 0.000465 15.84911 4.95242 1.36293 -0.004838 0.004212 -0.000465 5.91731 3.08495 1.45016 -0.004838 -0.004212 -0.000465 13.04393 3.08495 7.90268 0.004838 -0.004212 0.000465 9.48062 -0.00000 4.67642 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51472 4.01869 4.72004 -0.000000 0.000000 0.000000 14.44652 4.01869 4.63281 -0.000000 0.000000 0.000000 19.67536 4.02175 2.17332 0.004093 -0.000010 -0.014570 19.14947 4.02175 7.00506 -0.004093 -0.000010 0.014570 9.21767 4.01562 7.09229 -0.004093 0.000010 0.014570 9.74357 4.01562 2.26056 0.004093 0.000010 -0.014570 21.30841 5.29301 4.74122 -0.005711 0.000075 0.005342 17.51643 5.29301 4.43716 0.005711 0.000075 -0.005342 7.58463 2.74436 4.52439 0.005711 -0.000075 -0.005342 11.37661 2.74436 4.82845 -0.005711 -0.000075 0.005342 17.03054 2.74831 9.25645 0.012256 -0.016754 0.001262 21.79429 2.74831 -0.07807 -0.012256 -0.016754 -0.001262 11.86249 5.28906 0.00916 -0.012256 0.016754 -0.001262 7.09875 5.28906 9.34368 0.012256 0.016754 0.001262 3.89782 -0.00000 2.56203 -0.000417 0.000000 -0.001542 15.06342 -0.00000 6.79081 0.000417 0.000000 0.001542 2.26120 -0.00000 5.77973 0.001300 0.000000 -0.001259 16.70004 -0.00000 3.57311 -0.001300 0.000000 0.001259 23.38532 6.24472 1.08028 -0.000364 -0.001111 -0.008612 15.43952 6.24472 8.09810 0.000364 -0.001111 0.008612 5.50772 1.79265 8.18533 0.000364 0.001111 0.008612 13.45352 1.79265 1.16751 -0.000364 0.001111 -0.008612 20.41998 3.86371 8.58691 0.019845 0.018446 -0.003946 18.40485 3.86371 0.59147 -0.019845 0.018446 0.003946 8.47306 4.17366 0.67870 -0.019845 -0.018446 0.003946 10.48818 4.17366 8.67414 0.019845 -0.018446 -0.003946 20.89788 4.17888 3.85707 -0.013484 -0.014871 -0.015857 17.92696 4.17888 5.32131 0.013484 -0.014871 0.015857 7.99516 3.85849 5.40854 0.013484 0.014871 0.015857 10.96608 3.85849 3.94430 -0.013484 0.014871 -0.015857 20.73034 5.11315 6.08758 -0.006571 0.007012 0.003367 18.09450 5.11315 3.09080 0.006571 0.007012 -0.003367 8.16270 2.92422 3.17803 0.006571 -0.007012 -0.003367 10.79854 2.92422 6.17481 -0.006571 -0.007012 0.003367 20.86305 6.60342 4.14737 -0.009378 0.005789 -0.009425 17.96179 6.60342 5.03100 0.009378 0.005789 0.009425 8.02999 1.43395 5.11824 0.009378 -0.005789 0.009425 10.93125 1.43395 4.23461 -0.009378 -0.005789 -0.009425 20.37387 1.45045 8.87311 0.005260 -0.024105 0.001767 18.45097 1.45045 0.30526 -0.005260 -0.024105 -0.001767 8.51917 6.58692 0.39250 -0.005260 0.024105 -0.001767 10.44207 6.58692 8.96035 0.005260 0.024105 0.001767 21.26295 2.94552 1.30384 0.006838 0.008050 0.015053 17.56188 2.94552 7.87454 -0.006838 0.008050 -0.015053 7.63009 5.09185 7.96177 -0.006838 -0.008050 -0.015053 11.33115 5.09185 1.39107 0.006838 -0.008050 0.015053 22.79569 5.36434 4.83918 0.020948 -0.004877 0.005958 16.02915 5.36434 4.33919 -0.020948 -0.004877 -0.005958 6.09735 2.67303 4.42643 -0.020948 0.004877 -0.005958 12.86389 2.67303 4.92642 0.020948 0.004877 0.005958 3.40194 2.69557 0.10996 -0.020177 0.015314 0.003098 15.55930 2.69557 9.24288 0.020177 0.015314 -0.003098 25.49110 5.34180 9.15565 0.020177 -0.015314 -0.003098 13.33374 5.34180 0.02273 -0.020177 -0.015314 0.003098 0.71474 -0.00000 1.95163 -0.003520 0.000000 0.006905 18.24650 -0.00000 7.40122 0.003520 0.000000 -0.006905 9.99788 -0.00000 6.64080 0.004167 0.000000 0.002620 8.96336 -0.00000 2.71205 -0.004167 0.000000 -0.002620 3.63297 2.75716 6.11001 0.009526 0.002112 -0.002663 15.32827 2.75716 3.24283 -0.009526 0.002112 0.002663 25.26007 5.28021 3.15560 -0.009526 -0.002112 0.002663 13.56477 5.28021 6.02278 0.009526 -0.002112 -0.002663 20.39493 5.84305 1.50910 0.002704 -0.000009 0.009146 18.42991 5.84305 7.66928 -0.002704 -0.000009 -0.009146 8.49811 2.19432 7.75651 -0.002704 0.000009 -0.009146 10.46313 2.19432 1.59633 0.002704 0.000009 0.009146 19.83047 2.22926 6.19683 -0.006161 0.005879 -0.006288 18.99437 2.22926 2.98155 0.006161 0.005879 0.006288 9.06257 5.80811 3.06878 0.006161 -0.005879 0.006288 9.89867 5.80811 6.28406 -0.006161 -0.005879 -0.006288 3.61424 3.00214 3.18410 -0.017427 -0.010992 -0.010951 15.34700 3.00214 6.16875 0.017427 -0.010992 0.010951 25.27880 5.03523 6.08151 0.017427 0.010992 0.010951 13.54604 5.03523 3.09686 -0.017427 0.010992 -0.010951 12.27794 -0.00000 7.91328 0.003622 0.000000 0.000682 6.68330 -0.00000 1.43956 -0.003622 0.000000 -0.000682 1.67781 -0.00000 2.14973 0.003188 0.000000 -0.003549 17.28343 -0.00000 7.20311 -0.003188 0.000000 0.003549 0.26016 -0.00000 2.81067 0.007854 0.000000 -0.001389 18.70108 -0.00000 6.54217 -0.007854 0.000000 0.001389 10.91405 -0.00000 7.04219 -0.009021 0.000000 -0.005365 8.04719 -0.00000 2.31065 0.009021 0.000000 0.005365 9.39838 -0.00000 7.40577 0.020721 0.000000 0.002136 9.56286 -0.00000 1.94708 -0.020721 0.000000 -0.002136 4.25528 2.46104 6.84290 0.009681 -0.006695 0.001096 14.70596 2.46104 2.50995 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1.70847 6.94034 0.017035 0.003332 -0.012325 18.61108 1.70847 2.23804 -0.017035 0.003332 0.012325 8.67928 6.32890 2.32527 -0.017035 -0.003332 0.012325 10.28196 6.32890 7.02757 0.017035 -0.003332 -0.012325 3.70417 2.01966 3.10113 -0.002994 0.004708 0.011099 15.25707 2.01966 6.25171 0.002994 0.004708 -0.011099 25.18887 6.01771 6.16448 0.002994 -0.004708 -0.011099 13.63597 6.01771 3.01390 -0.002994 -0.004708 0.011099 22.63615 3.20567 2.53356 0.008833 0.004877 0.006165 16.18869 3.20567 6.64482 -0.008833 0.004877 -0.006165 6.25689 4.83170 6.73205 -0.008833 -0.004877 -0.006165 12.70435 4.83170 2.62079 0.008833 -0.004877 0.006165 13.22421 -0.00000 7.61223 0.002585 0.000000 -0.008108 5.73703 -0.00000 1.74062 -0.002585 0.000000 0.008108 12.25810 -0.00000 8.89449 0.000973 0.000000 -0.009788 6.70314 -0.00000 0.45835 -0.000973 0.000000 0.009788 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0699735029 eV energy without entropy= -689.0699735029 energy(sigma->0) = -689.06997350 d Force = 0.7230281E-03[ 0.589E-03, 0.857E-03] d Energy = 0.7457171E-03-0.227E-04 d Force = 0.1003072E+01[ 0.100E+01, 0.100E+01] d Ewald = 0.1338808E+01-0.336E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000746 1 .order -0.000727 -0.000864 -0.000590 (g-gl).g = 0.248E-02 g.g = 0.312E-02 gl.gl = 0.443E-02 g(Force) = 0.299E-02 g(Stress)= 0.139E-03 ortho = 0.200E-03 gamma = 0.56074 trial = 0.26699 opt step = 0.84147 (harmonic = 0.84147) maximal distance =0.00512994 next E = -689.070590 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9461328E-03 (-0.3760373E-01) number of electron 559.9999991 magnetization augmentation part 35.1229661 magnetization free energy = -0.676653527965E+03 energy without entropy= -0.676653527965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5944220E-03 (-0.8063333E-03) number of electron 559.9999991 magnetization augmentation part 35.1254739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.676654122387E+03 energy without entropy= -0.676654122387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6951938E-04 (-0.2245482E-04) number of electron 559.9999991 magnetization augmentation part 35.1259071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 1.1048 1.7403 free energy = -0.676654052868E+03 energy without entropy= -0.676654052868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1626261E-04 (-0.1156265E-04) number of electron 559.9999991 magnetization augmentation part 35.1255372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.2221 0.9673 0.9673 free energy = -0.676654036605E+03 energy without entropy= -0.676654036605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.5834372E-06 (-0.1633350E-05) number of electron 559.9999991 magnetization augmentation part 35.1255372 magnetization free energy = -0.676654037189E+03 energy without entropy= -0.676654037189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4453 2 -35.4453 3 -35.0756 4 -35.0756 5 -35.0087 6 -35.0087 7 -35.0087 8 -35.0087 9 -39.1058 10 -39.1417 11 -39.0324 12 -39.0324 13 -39.0086 14 -39.0086 15 -39.0086 16 -39.0086 17 -95.1247 18 -95.1247 19 -95.1247 20 -95.1247 21 -94.8230 22 -94.8230 23 -94.8230 24 -94.8230 25 -93.8460 26 -93.8460 27 -93.2942 28 -93.2942 29 -93.2154 30 -93.2154 31 -93.2154 32 -93.2154 33 -74.3792 34 -74.3792 35 -74.3792 36 -74.3792 37 -74.6246 38 -74.6246 39 -74.6246 40 -74.6246 41 -74.5925 42 -74.5925 43 -74.5925 44 -74.5925 45 -74.7964 46 -74.7964 47 -74.7964 48 -74.7964 49 -74.5444 50 -74.5444 51 -74.5444 52 -74.5444 53 -74.4744 54 -74.4744 55 -74.4744 56 -74.4744 57 -74.6870 58 -74.6870 59 -74.6870 60 -74.6870 61 -74.1458 62 -74.1458 63 -74.1458 64 -74.1458 65 -75.1836 66 -75.1836 67 -74.8584 68 -74.8584 69 -75.0688 70 -75.0688 71 -75.0688 72 -75.0688 73 -74.8118 74 -74.8118 75 -74.8118 76 -74.8118 77 -75.3322 78 -75.3323 79 -75.3322 80 -75.3323 81 -75.0918 82 -75.0918 83 -75.0918 84 -75.0918 85 -75.0424 86 -75.0424 87 -38.7042 88 -38.7042 89 -39.0949 90 -39.0949 91 -37.9980 92 -37.9980 93 -38.9439 94 -38.9439 95 -38.2179 96 -38.2178 97 -38.2179 98 -38.2178 99 -38.5499 100 -38.5499 101 -38.5499 102 -38.5499 103 -38.2039 104 -38.2039 105 -38.2039 106 -38.2039 107 -38.4515 108 -38.4515 109 -38.4515 110 -38.4515 111 -39.0711 112 -39.0711 113 -39.0711 114 -39.0711 115 -38.8032 116 -38.8032 117 -38.8032 118 -38.8032 119 -38.5828 120 -38.5828 121 -38.5828 122 -38.5828 123 -38.4245 124 -38.4245 125 -38.4245 126 -38.4245 127 -38.5394 128 -38.5394 129 -38.7190 130 -38.7190 E-fermi : -0.2253 XC(G=0): -8.5605 alpha+bet : -7.7526 Fermi energy: -0.2253426326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1644 2.00000 2 -28.1644 2.00000 3 -27.8127 2.00000 4 -27.8126 2.00000 5 -27.7405 2.00000 6 -27.7405 2.00000 7 -27.7344 2.00000 8 -27.7343 2.00000 9 -23.5478 2.00000 10 -23.5389 2.00000 11 -23.4819 2.00000 12 -23.4790 2.00000 13 -23.2216 2.00000 14 -23.2160 2.00000 15 -23.1616 2.00000 16 -23.1571 2.00000 17 -20.0959 2.00000 18 -20.0616 2.00000 19 -20.0452 2.00000 20 -20.0089 2.00000 21 -19.9126 2.00000 22 -19.8904 2.00000 23 -19.8741 2.00000 24 -19.8720 2.00000 25 -19.8395 2.00000 26 -19.8161 2.00000 27 -19.7764 2.00000 28 -19.7745 2.00000 29 -19.6951 2.00000 30 -19.6919 2.00000 31 -19.6600 2.00000 32 -19.6507 2.00000 33 -19.6462 2.00000 34 -19.6372 2.00000 35 -19.6255 2.00000 36 -19.6128 2.00000 37 -19.4047 2.00000 38 -19.3636 2.00000 39 -19.3576 2.00000 40 -19.3439 2.00000 41 -19.3163 2.00000 42 -19.3160 2.00000 43 -19.2812 2.00000 44 -19.2766 2.00000 45 -19.2674 2.00000 46 -19.2642 2.00000 47 -19.2132 2.00000 48 -19.2053 2.00000 49 -19.1815 2.00000 50 -19.1424 2.00000 51 -19.0722 2.00000 52 -19.0438 2.00000 53 -19.0366 2.00000 54 -19.0335 2.00000 55 -18.9848 2.00000 56 -18.9792 2.00000 57 -18.9766 2.00000 58 -18.9690 2.00000 59 -18.9343 2.00000 60 -18.9146 2.00000 61 -18.8779 2.00000 62 -18.8540 2.00000 63 -13.5012 2.00000 64 -13.4999 2.00000 65 -12.9709 2.00000 66 -12.9660 2.00000 67 -12.8795 2.00000 68 -12.8775 2.00000 69 -12.8369 2.00000 70 -12.8342 2.00000 71 -11.6673 2.00000 72 -11.6673 2.00000 73 -11.6666 2.00000 74 -11.6647 2.00000 75 -11.6382 2.00000 76 -11.6381 2.00000 77 -11.3484 2.00000 78 -11.3416 2.00000 79 -11.3276 2.00000 80 -11.3235 2.00000 81 -11.3164 2.00000 82 -11.3150 2.00000 83 -11.3058 2.00000 84 -11.3014 2.00000 85 -11.2819 2.00000 86 -11.2808 2.00000 87 -11.2548 2.00000 88 -11.2505 2.00000 89 -11.2304 2.00000 90 -11.2270 2.00000 91 -11.2261 2.00000 92 -11.2243 2.00000 93 -11.2148 2.00000 94 -11.2122 2.00000 95 -9.5849 2.00000 96 -9.4150 2.00000 97 -9.3803 2.00000 98 -9.2124 2.00000 99 -9.2037 2.00000 100 -8.9678 2.00000 101 -8.9594 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42413 -0.00000 3.88293 0.004907 0.000000 -0.004512 5.53650 -0.00000 5.46963 -0.004907 0.000000 0.004512 2.95159 -0.00000 8.85010 0.000593 0.000000 0.005823 16.00903 -0.00000 0.50247 -0.000593 0.000000 -0.005823 22.97579 4.95141 7.81403 0.004865 0.004861 0.002377 15.84836 4.95141 1.36290 -0.004865 0.004861 -0.002377 5.91660 3.08462 1.45072 -0.004865 -0.004861 -0.002377 13.04403 3.08462 7.90185 0.004865 -0.004861 0.002377 9.48031 -0.00000 4.67628 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51443 4.01801 4.72019 -0.000000 0.000000 0.000000 14.44619 4.01801 4.63237 -0.000000 0.000000 0.000000 19.67548 4.02110 2.17147 0.000650 0.001375 -0.011757 19.14867 4.02110 7.00546 -0.000650 0.001375 0.011757 9.21691 4.01493 7.09328 -0.000650 -0.001375 0.011757 9.74372 4.01493 2.25929 0.000650 -0.001375 -0.011757 21.30789 5.29171 4.74007 0.002763 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8.67395 0.011793 0.010548 0.009479 20.89794 4.17771 3.85582 -0.016282 -0.020198 -0.016773 17.92622 4.17771 5.32111 0.016282 -0.020198 0.016773 7.99445 3.85832 5.40893 0.016282 0.020198 0.016773 10.96617 3.85832 3.94364 -0.016282 0.020198 -0.016773 20.73044 5.11198 6.08704 -0.011182 0.005059 -0.012821 18.09372 5.11198 3.08989 0.011182 0.005059 0.012821 8.16195 2.92405 3.17771 0.011182 -0.005059 0.012821 10.79867 2.92405 6.17485 -0.011182 -0.005059 -0.012821 20.86231 6.60223 4.14617 -0.006604 -0.003256 -0.006841 17.96184 6.60223 5.03076 0.006604 -0.003256 0.006841 8.03008 1.43380 5.11857 0.006604 0.003256 0.006841 10.93055 1.43380 4.23399 -0.006604 0.003256 -0.006841 20.37327 1.44962 8.87253 0.004511 -0.008616 0.005948 18.45089 1.44962 0.30440 -0.004511 -0.008616 -0.005948 8.51912 6.58641 0.39221 -0.004511 0.008616 -0.005948 10.44150 6.58641 8.96035 0.004511 0.008616 0.005948 21.26343 2.94578 1.30292 -0.003111 0.000197 -0.002805 17.56073 2.94578 7.87401 0.003111 0.000197 0.002805 7.62896 5.09025 7.96183 0.003111 -0.000197 0.002805 11.33166 5.09025 1.39074 -0.003111 -0.000197 -0.002805 22.79533 5.36377 4.83914 0.015712 -0.008456 -0.003169 16.02883 5.36377 4.33779 -0.015712 -0.008456 0.003169 6.09706 2.67226 4.42561 -0.015712 0.008456 0.003169 12.86356 2.67226 4.92695 0.015712 0.008456 -0.003169 3.40126 2.69594 0.11007 -0.001597 0.003006 0.001196 15.55936 2.69594 9.24249 0.001597 0.003006 -0.001196 25.49113 5.34008 9.15467 0.001597 -0.003006 -0.001196 13.33303 5.34008 0.02226 -0.001597 -0.003006 0.001196 0.71501 -0.00000 1.95189 -0.009302 0.000000 0.003279 18.24561 -0.00000 7.40068 0.009302 0.000000 -0.003279 9.99837 -0.00000 6.64086 0.003703 0.000000 -0.015834 8.96225 -0.00000 2.71170 -0.003703 0.000000 0.015834 3.63340 2.75655 6.11080 0.037729 0.052355 0.004447 15.32722 2.75655 3.24176 -0.037729 0.052355 -0.004447 25.25899 5.27947 3.15395 -0.037729 -0.052355 -0.004447 13.56517 5.27947 6.02298 0.037729 -0.052355 0.004447 20.39560 5.84205 1.50797 0.003677 0.000501 0.004642 18.42855 5.84205 7.66896 -0.003677 0.000501 -0.004642 8.49679 2.19397 7.75677 -0.003677 -0.000501 -0.004642 10.46383 2.19397 1.59579 0.003677 -0.000501 0.004642 19.83028 2.22886 6.19612 0.007208 -0.004029 -0.000417 18.99387 2.22886 2.98080 -0.007208 -0.004029 0.000417 9.06210 5.80717 3.06862 -0.007208 0.004029 0.000417 9.89852 5.80717 6.28394 0.007208 0.004029 -0.000417 3.61273 3.00088 3.18454 0.008983 0.001776 0.009016 15.34790 3.00088 6.16802 -0.008983 0.001776 -0.009016 25.27966 5.03515 6.08021 -0.008983 -0.001776 -0.009016 13.54449 5.03515 3.09672 0.008983 -0.001776 0.009016 12.27882 -0.00000 7.91278 0.023799 0.000000 -0.044852 6.68180 -0.00000 1.43979 -0.023799 0.000000 0.044852 1.67787 -0.00000 2.15044 0.008418 0.000000 -0.002396 17.28276 -0.00000 7.20212 -0.008418 0.000000 0.002396 0.25992 -0.00000 2.81064 0.007693 0.000000 -0.001315 18.70070 -0.00000 6.54192 -0.007693 0.000000 0.001315 10.91429 -0.00000 7.04209 0.001222 0.000000 -0.002358 8.04634 -0.00000 2.31047 -0.001222 0.000000 0.002358 9.39903 -0.00000 7.40548 0.009657 0.000000 0.017214 9.56160 -0.00000 1.94708 -0.009657 0.000000 -0.017214 4.25630 2.46014 6.84295 0.010295 -0.009510 0.005457 14.70433 2.46014 2.50961 -0.010295 -0.009510 -0.005457 24.63609 5.57589 2.42180 -0.010295 0.009510 -0.005457 14.18806 5.57589 6.75513 0.010295 0.009510 0.005457 3.11328 1.94613 5.87698 -0.031216 -0.050263 -0.013536 15.84734 1.94613 3.47558 0.031216 -0.050263 0.013536 25.77911 6.08989 3.38776 0.031216 0.050263 0.013536 13.04505 6.08989 5.78916 -0.031216 0.050263 -0.013536 21.29169 5.80266 1.09012 -0.001544 0.004065 -0.006875 17.53246 5.80266 8.08681 0.001544 0.004065 0.006875 7.60070 2.23336 8.17463 0.001544 -0.004065 0.006875 11.35993 2.23336 1.17794 -0.001544 -0.004065 -0.006875 20.56814 6.28815 2.37342 -0.000075 0.000702 -0.006682 18.25602 6.28815 6.80351 0.000075 0.000702 0.006682 8.32425 1.74787 6.89133 0.000075 -0.000702 0.006682 10.63637 1.74787 2.46124 -0.000075 -0.000702 -0.006682 20.48323 2.22611 5.47163 -0.012313 0.001585 -0.003476 18.34093 2.22611 3.70530 0.012313 0.001585 0.003476 8.40916 5.80992 3.79312 0.012313 -0.001585 0.003476 10.55146 5.80992 5.55945 -0.012313 -0.001585 -0.003476 20.21678 1.70783 6.93816 0.006131 0.011098 -0.020724 18.60738 1.70783 2.23877 -0.006131 0.011098 0.020724 8.67561 6.32820 2.32659 -0.006131 -0.011098 0.020724 10.28501 6.32820 7.02597 0.006131 -0.011098 -0.020724 3.70354 2.01879 3.10174 -0.004687 -0.007294 0.008607 15.25709 2.01879 6.25082 0.004687 -0.007294 -0.008607 25.18885 6.01723 6.16301 0.004687 0.007294 -0.008607 13.63530 6.01723 3.01392 -0.004687 0.007294 0.008607 22.63524 3.20449 2.53295 -0.011634 0.007557 -0.006978 16.18891 3.20449 6.64398 0.011634 0.007557 0.006978 6.25715 4.83154 6.73180 0.011634 -0.007557 0.006978 12.70347 4.83154 2.62077 -0.011634 -0.007557 -0.006978 13.22556 -0.00000 7.61137 -0.017889 0.000000 -0.002102 5.73506 -0.00000 1.74120 0.017889 0.000000 0.002102 12.25897 -0.00000 8.89310 -0.000391 0.000000 0.029823 6.70165 -0.00000 0.45946 0.000391 0.000000 -0.029823 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0706311107 eV energy without entropy= -689.0706311107 energy(sigma->0) = -689.07063111 d Force = 0.6506628E-03[ 0.331E-04, 0.127E-02] d Energy = 0.6576077E-03-0.694E-05 d Force = 0.2160238E+01[ 0.216E+01, 0.216E+01] d Ewald = 0.2882853E+01-0.723E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8858148E-03 (-0.1225231E-01) number of electron 559.9999993 magnetization augmentation part 35.1245022 magnetization free energy = -0.676654922420E+03 energy without entropy= -0.676654922420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2171896E-03 (-0.2671905E-03) number of electron 559.9999993 magnetization augmentation part 35.1237326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0273 1.0273 free energy = -0.676655139610E+03 energy without entropy= -0.676655139610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2279318E-04 (-0.6039312E-05) number of electron 559.9999993 magnetization augmentation part 35.1233940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 1.0702 2.0055 free energy = -0.676655116817E+03 energy without entropy= -0.676655116817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4537033E-05 (-0.4245003E-05) number of electron 559.9999993 magnetization augmentation part 35.1233940 magnetization free energy = -0.676655112280E+03 energy without entropy= -0.676655112280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4453 2 -35.4453 3 -35.0757 4 -35.0757 5 -35.0078 6 -35.0078 7 -35.0078 8 -35.0078 9 -39.1064 10 -39.1412 11 -39.0310 12 -39.0310 13 -39.0095 14 -39.0095 15 -39.0095 16 -39.0095 17 -95.1253 18 -95.1253 19 -95.1253 20 -95.1253 21 -94.8236 22 -94.8236 23 -94.8236 24 -94.8236 25 -93.8458 26 -93.8458 27 -93.2965 28 -93.2965 29 -93.2150 30 -93.2150 31 -93.2150 32 -93.2150 33 -74.3813 34 -74.3813 35 -74.3813 36 -74.3813 37 -74.6211 38 -74.6211 39 -74.6211 40 -74.6211 41 -74.5951 42 -74.5951 43 -74.5951 44 -74.5951 45 -74.7971 46 -74.7971 47 -74.7971 48 -74.7971 49 -74.5452 50 -74.5452 51 -74.5452 52 -74.5452 53 -74.4756 54 -74.4756 55 -74.4756 56 -74.4756 57 -74.6865 58 -74.6865 59 -74.6865 60 -74.6865 61 -74.1447 62 -74.1447 63 -74.1447 64 -74.1447 65 -75.1825 66 -75.1825 67 -74.8596 68 -74.8596 69 -75.0678 70 -75.0678 71 -75.0678 72 -75.0678 73 -74.8121 74 -74.8121 75 -74.8121 76 -74.8121 77 -75.3342 78 -75.3342 79 -75.3342 80 -75.3342 81 -75.0897 82 -75.0897 83 -75.0897 84 -75.0897 85 -75.0423 86 -75.0423 87 -38.7017 88 -38.7017 89 -39.0958 90 -39.0958 91 -37.9996 92 -37.9996 93 -38.9438 94 -38.9438 95 -38.2167 96 -38.2167 97 -38.2167 98 -38.2167 99 -38.5415 100 -38.5415 101 -38.5415 102 -38.5415 103 -38.2026 104 -38.2026 105 -38.2026 106 -38.2026 107 -38.4525 108 -38.4525 109 -38.4525 110 -38.4525 111 -39.0732 112 -39.0732 113 -39.0732 114 -39.0732 115 -38.8061 116 -38.8061 117 -38.8061 118 -38.8061 119 -38.5820 120 -38.5820 121 -38.5820 122 -38.5820 123 -38.4224 124 -38.4224 125 -38.4224 126 -38.4224 127 -38.5424 128 -38.5424 129 -38.7133 130 -38.7133 E-fermi : -0.2256 XC(G=0): -8.5605 alpha+bet : -7.7524 Fermi energy: -0.2255691523 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1644 2.00000 2 -28.1644 2.00000 3 -27.8129 2.00000 4 -27.8128 2.00000 5 -27.7397 2.00000 6 -27.7397 2.00000 7 -27.7336 2.00000 8 -27.7335 2.00000 9 -23.5446 2.00000 10 -23.5357 2.00000 11 -23.4787 2.00000 12 -23.4758 2.00000 13 -23.2213 2.00000 14 -23.2157 2.00000 15 -23.1613 2.00000 16 -23.1569 2.00000 17 -20.0976 2.00000 18 -20.0632 2.00000 19 -20.0476 2.00000 20 -20.0113 2.00000 21 -19.9123 2.00000 22 -19.8904 2.00000 23 -19.8720 2.00000 24 -19.8696 2.00000 25 -19.8391 2.00000 26 -19.8158 2.00000 27 -19.7745 2.00000 28 -19.7726 2.00000 29 -19.6914 2.00000 30 -19.6881 2.00000 31 -19.6598 2.00000 32 -19.6501 2.00000 33 -19.6456 2.00000 34 -19.6342 2.00000 35 -19.6232 2.00000 36 -19.6127 2.00000 37 -19.4016 2.00000 38 -19.3606 2.00000 39 -19.3583 2.00000 40 -19.3448 2.00000 41 -19.3109 2.00000 42 -19.3103 2.00000 43 -19.2816 2.00000 44 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0.018746 0.022750 -0.001965 15.32663 2.75690 3.24164 -0.018746 0.022750 0.001965 25.25855 5.27862 3.15376 -0.018746 -0.022750 0.001965 13.56615 5.27862 6.02362 0.018746 -0.022750 -0.001965 20.39635 5.84168 1.50798 0.002111 -0.000558 -0.001796 18.42835 5.84168 7.66940 -0.002111 -0.000558 0.001796 8.49643 2.19384 7.75728 -0.002111 0.000558 0.001796 10.46443 2.19384 1.59586 0.002111 0.000558 -0.001796 19.83076 2.22866 6.19641 0.006341 -0.002842 0.000346 18.99394 2.22866 2.98096 -0.006341 -0.002842 -0.000346 9.06202 5.80686 3.06885 -0.006341 0.002842 -0.000346 9.89884 5.80686 6.28430 0.006341 0.002842 0.000346 3.61223 3.00034 3.18504 0.010048 0.006270 0.009881 15.34863 3.00034 6.16811 -0.010048 0.006270 -0.009881 25.28055 5.03518 6.08022 -0.010048 -0.006270 -0.009881 13.54415 5.03518 3.09715 0.010048 -0.006270 0.009881 12.27990 -0.00000 7.91255 0.007803 -0.000000 -0.018584 6.68096 -0.00000 1.44059 -0.007803 -0.000000 0.018584 1.67806 -0.00000 2.15086 0.002350 -0.000000 -0.003959 17.28280 -0.00000 7.20228 -0.002350 -0.000000 0.003959 0.25996 -0.00000 2.81071 0.004441 -0.000000 0.003779 18.70091 -0.00000 6.54244 -0.004441 -0.000000 -0.003779 10.91476 -0.00000 7.04248 0.005433 -0.000000 -0.003750 8.04610 -0.00000 2.31066 -0.005433 -0.000000 0.003750 9.39977 -0.00000 7.40598 0.010126 -0.000000 0.014130 9.56109 -0.00000 1.94717 -0.010126 -0.000000 -0.014130 4.25713 2.45965 6.84335 0.010122 -0.007872 0.005613 14.70373 2.45965 2.50980 -0.010122 -0.007872 -0.005613 24.63565 5.57587 2.42191 -0.010122 0.007872 -0.005613 14.18905 5.57587 6.75546 0.010122 0.007872 0.005613 3.11309 1.94626 5.87758 -0.014962 -0.026477 -0.006561 15.84777 1.94626 3.47556 0.014962 -0.026477 0.006561 25.77970 6.08926 3.38768 0.014962 0.026477 0.006561 13.04501 6.08926 5.78970 -0.014962 0.026477 -0.006561 21.29243 5.80222 1.08986 -0.004373 0.005340 -0.003554 17.53228 5.80222 8.08751 0.004373 0.005340 0.003554 7.60036 2.23330 8.17540 0.004373 -0.005340 0.003554 11.36050 2.23330 1.17775 -0.004373 -0.005340 -0.003554 20.56858 6.28826 2.37313 0.002200 0.000174 -0.003842 18.25612 6.28826 6.80425 -0.002200 0.000174 0.003842 8.32420 1.74726 6.89213 -0.002200 -0.000174 0.003842 10.63666 1.74726 2.46101 0.002200 -0.000174 -0.003842 20.48272 2.22629 5.47112 -0.010692 0.003690 -0.007545 18.34198 2.22629 3.70626 0.010692 0.003690 0.007545 8.41006 5.80923 3.79414 0.010692 -0.003690 0.007545 10.55080 5.80923 5.55900 -0.010692 -0.003690 -0.007545 20.21880 1.70767 6.93754 0.004435 0.009380 -0.017444 18.60590 1.70767 2.23984 -0.004435 0.009380 0.017444 8.67398 6.32785 2.32772 -0.004435 -0.009380 0.017444 10.28688 6.32785 7.02542 0.004435 -0.009380 -0.017444 3.70331 2.01833 3.10231 -0.005728 -0.008838 0.007639 15.25755 2.01833 6.25084 0.005728 -0.008838 -0.007639 25.18947 6.01719 6.16295 0.005728 0.008838 -0.007639 13.63523 6.01719 3.01443 -0.005728 0.008838 0.007639 22.63512 3.20406 2.53316 -0.009528 0.006045 -0.006026 16.18958 3.20406 6.64422 0.009528 0.006045 0.006026 6.25766 4.83146 6.73210 0.009528 -0.006045 0.006026 12.70320 4.83146 2.62104 -0.009528 -0.006045 -0.006026 13.22641 -0.00000 7.61146 -0.006368 -0.000000 -0.006173 5.73445 -0.00000 1.74168 0.006368 -0.000000 0.006173 12.25980 -0.00000 8.89332 0.000234 -0.000000 0.009933 6.70106 -0.00000 0.45982 -0.000234 -0.000000 -0.009933 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0712045892 eV energy without entropy= -689.0712045892 energy(sigma->0) = -689.07120459 d Force = 0.5283585E-03[ 0.309E-03, 0.748E-03] d Energy = 0.5734786E-03-0.451E-04 d Force = 0.1437914E+01[ 0.144E+01, 0.144E+01] d Ewald = 0.1336550E+01 0.101E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000573 1 .order -0.000547 -0.000762 -0.000332 (g-gl).g = 0.370E-02 g.g = 0.326E-02 gl.gl = 0.312E-02 g(Force) = 0.313E-02 g(Stress)= 0.128E-03 ortho = 0.232E-05 gamma = 1.18339 trial = 0.23364 opt step = 0.41349 (harmonic = 0.41349) maximal distance =0.00310536 next E = -689.071306 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4353051E-03 (-0.7285906E-02) number of electron 559.9999993 magnetization augmentation part 35.1226298 magnetization free energy = -0.676655552122E+03 energy without entropy= -0.676655552122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1275153E-03 (-0.1594357E-03) number of electron 559.9999993 magnetization augmentation part 35.1221027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 1.0304 free energy = -0.676655679637E+03 energy without entropy= -0.676655679637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1346164E-04 (-0.3808881E-05) number of electron 559.9999993 magnetization augmentation part 35.1218920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 1.0644 1.9860 free energy = -0.676655666175E+03 energy without entropy= -0.676655666175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2826404E-05 (-0.2512447E-05) number of electron 559.9999993 magnetization augmentation part 35.1218920 magnetization free energy = -0.676655663349E+03 energy without entropy= -0.676655663349E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4454 2 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2.00000 266 -0.9295 2.00000 267 -0.8755 2.00000 268 -0.8732 2.00000 269 -0.8470 2.00000 270 -0.8232 2.00000 271 -0.7846 2.00000 272 -0.7830 2.00000 273 -0.7787 2.00000 274 -0.7465 2.00000 275 -0.6815 2.00000 276 -0.6762 2.00000 277 -0.6704 2.00000 278 -0.6672 2.00000 279 -0.4875 2.00000 280 -0.4753 2.00000 281 4.4810 0.00000 282 5.6123 0.00000 283 5.8077 0.00000 284 6.0979 0.00000 285 6.2184 0.00000 286 6.3887 0.00000 287 6.4449 0.00000 288 6.5170 0.00000 289 6.6591 0.00000 290 6.7414 0.00000 291 6.8670 0.00000 292 6.9447 0.00000 293 7.0002 0.00000 294 7.0397 0.00000 295 7.1740 0.00000 296 7.2052 0.00000 297 7.2076 0.00000 298 7.2776 0.00000 299 7.4226 0.00000 300 7.5059 0.00000 301 7.5185 0.00000 302 7.5220 0.00000 303 7.5998 0.00000 304 7.6011 0.00000 305 7.6187 0.00000 306 7.6396 0.00000 307 7.6503 0.00000 308 7.7416 0.00000 309 7.7836 0.00000 310 7.8187 0.00000 311 7.8425 0.00000 312 7.8584 0.00000 313 7.8720 0.00000 314 7.9537 0.00000 315 7.9555 0.00000 316 7.9689 0.00000 317 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0713681558 eV energy without entropy= -689.0713681558 energy(sigma->0) = -689.07136816 d Force = 0.1241109E-03[ 0.102E-04, 0.238E-03] d Energy = 0.1635665E-03-0.395E-04 d Force = 0.1107103E+01[ 0.111E+01, 0.111E+01] d Ewald = 0.1029160E+01 0.779E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.5398279E-03 (-0.1578993E-02) number of electron 559.9999994 magnetization augmentation part 35.1225007 magnetization free energy = -0.676656206003E+03 energy without entropy= -0.676656206003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2440632E-04 (-0.4123612E-04) number of electron 559.9999994 magnetization augmentation part 35.1217369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0675 1.0675 free energy = -0.676656230410E+03 energy without entropy= -0.676656230410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5410642E-05 (-0.1720850E-05) number of electron 559.9999994 magnetization augmentation part 35.1217369 magnetization free energy = -0.676656224999E+03 energy without entropy= -0.676656224999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4459 2 -35.4459 3 -35.0761 4 -35.0761 5 -35.0070 6 -35.0070 7 -35.0070 8 -35.0070 9 -39.1070 10 -39.1405 11 -39.0287 12 -39.0287 13 -39.0110 14 -39.0110 15 -39.0110 16 -39.0110 17 -95.1250 18 -95.1250 19 -95.1250 20 -95.1250 21 -94.8241 22 -94.8241 23 -94.8241 24 -94.8241 25 -93.8466 26 -93.8466 27 -93.2989 28 -93.2989 29 -93.2153 30 -93.2153 31 -93.2153 32 -93.2153 33 -74.3846 34 -74.3846 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8.6207 0.00000 338 8.6291 0.00000 339 8.7379 0.00000 340 8.7506 0.00000 341 8.7579 0.00000 342 8.7669 0.00000 343 8.8072 0.00000 344 8.8186 0.00000 345 8.8433 0.00000 346 8.8851 0.00000 347 8.9324 0.00000 348 8.9795 0.00000 349 8.9800 0.00000 350 9.0529 0.00000 351 9.0615 0.00000 352 9.0857 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1650 2.00000 2 -28.1650 2.00000 3 -27.8132 2.00000 4 -27.8132 2.00000 5 -27.7389 2.00000 6 -27.7389 2.00000 7 -27.7328 2.00000 8 -27.7328 2.00000 9 -23.5417 2.00000 10 -23.5344 2.00000 11 -23.4773 2.00000 12 -23.4729 2.00000 13 -23.2232 2.00000 14 -23.2168 2.00000 15 -23.1624 2.00000 16 -23.1589 2.00000 17 -20.1002 2.00000 18 -20.0653 2.00000 19 -20.0517 2.00000 20 -20.0158 2.00000 21 -19.9094 2.00000 22 -19.8890 2.00000 23 -19.8681 2.00000 24 -19.8662 2.00000 25 -19.8385 2.00000 26 -19.8149 2.00000 27 -19.7701 2.00000 28 -19.7692 2.00000 29 -19.6840 2.00000 30 -19.6833 2.00000 31 -19.6628 2.00000 32 -19.6470 2.00000 33 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0.135E+02 0.154E-11 -.880E+02 -.397E+00 0.000E+00 0.813E+01 0.432E-03 0.311E-07 0.402E-04 ----------------------------------------------------------------------------------------------- -.111E-09 0.325E-10 0.207E-09 0.108E-12 -.586E-12 -.625E-12 0.000E+00 -.799E-14 0.355E-14 -.105E-10 -.415E-10 -.551E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42487 -0.00000 3.88368 0.003939 0.000000 -0.005380 5.53661 -0.00000 5.47036 -0.003939 0.000000 0.005380 2.95170 -0.00000 8.85271 0.000741 0.000000 0.006134 16.00977 -0.00000 0.50132 -0.000741 0.000000 -0.006134 22.97764 4.95065 7.81456 0.006286 0.004696 0.003159 15.84831 4.95065 1.36371 -0.006286 0.004696 -0.003159 5.91607 3.08415 1.45159 -0.006286 -0.004696 -0.003159 13.04540 3.08415 7.90244 0.006286 -0.004696 0.003159 9.48074 -0.00000 4.67702 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51462 4.01740 4.72096 0.000000 0.000000 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0.001187 16.19068 3.20360 6.64476 -0.003292 0.002511 -0.001187 6.25845 4.83120 6.73264 -0.003292 -0.002511 -0.001187 12.70302 4.83120 2.62139 0.003292 -0.002511 0.001187 13.22759 -0.00000 7.61165 0.001410 0.000000 -0.008811 5.73388 -0.00000 1.74238 -0.001410 0.000000 0.008811 12.26093 -0.00000 8.89371 0.000981 0.000000 -0.007807 6.70054 -0.00000 0.46032 -0.000981 0.000000 0.007807 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0716390047 eV energy without entropy= -689.0716390047 energy(sigma->0) = -689.07163900 d Force = 0.2485329E-03[ 0.189E-03, 0.308E-03] d Energy = 0.2708489E-03-0.223E-04 d Force =-0.5146246E+00[-0.515E+00,-0.514E+00] d Ewald =-0.5323879E+00 0.178E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000271 1 .order -0.000268 -0.000327 -0.000209 (g-gl).g = 0.795E-03 g.g = 0.117E-02 gl.gl = 0.326E-02 g(Force) = 0.113E-02 g(Stress)= 0.420E-04 ortho = 0.176E-03 gamma = 0.24374 trial = 0.26961 opt step = 0.74902 (harmonic = 0.74902) maximal distance =0.00148427 next E = -689.071822 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6172391E-03 (-0.4943646E-02) number of electron 559.9999995 magnetization augmentation part 35.1231051 magnetization free energy = -0.676656847649E+03 energy without entropy= -0.676656847649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6973844E-04 (-0.1257188E-03) number of electron 559.9999995 magnetization augmentation part 35.1216238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 1.1143 free energy = -0.676656917387E+03 energy without entropy= -0.676656917387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1747740E-04 (-0.6284629E-05) number of electron 559.9999995 magnetization augmentation part 35.1219545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 1.0961 1.7515 free energy = -0.676656899910E+03 energy without entropy= -0.676656899910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.4721347E-05 (-0.1864622E-05) number of electron 559.9999995 magnetization augmentation part 35.1219545 magnetization free energy = -0.676656895188E+03 energy without entropy= -0.676656895188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2933005 Edisp (eV): -12.41490 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.16698 1136.16698 1136.16698 Ewald -5221.39620 -8246.04220 -7188.99067 0.00000 -0.00000 387.38227 Hartree 5991.06515 3949.19768 4394.10746 0.00002 0.00002 266.40374 E(xc) -2508.47997 -2513.20514 -2509.66150 0.00013 0.00001 1.16259 Local -9026.42893 -4178.54507 -5469.48170 0.00116 -0.00002 -634.97597 n-local -685.95357 -694.90172 -685.96945 0.00357 -0.00069 -2.10475 augment 157.23083 170.95034 156.34514 -0.00090 -0.00011 -0.47370 Kinetic 10171.77751 10391.24135 10181.22372 0.06685 0.00000 -17.76602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96056 -14.98274 -13.61999 -0.00000 0.00000 0.42627 ------------------------------------------------------------------------------------- Total 0.02125 -0.12051 0.11999 0.00000 0.00000 0.05443 in kB 0.02240 -0.12704 0.12649 0.00000 0.00000 0.05738 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 1519.79 direct lattice vectors reciprocal lattice vectors 19.865171041 0.000000000 -0.175588998 0.050381552 -0.062233882 0.004773314 9.932585521 8.034208752 -0.087794499 0.000000000 0.124467764 0.000000000 -0.902941988 0.000000000 9.530406172 0.000928234 0.000000000 0.105015266 length of vectors 19.865947045 12.775463720 9.573084458 0.080213100 0.124467764 0.105019368 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.46072 -0.001286 0.000000 0.013298 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0717913587 eV energy without entropy= -689.0717913587 energy(sigma->0) = -689.07179136 d Force = 0.1321633E-03[-0.723E-04, 0.337E-03] d Energy = 0.1523541E-03-0.202E-04 d Force =-0.9162492E+00[-0.917E+00,-0.916E+00] d Ewald =-0.9477952E+00 0.315E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2445647E-03 (-0.7007644E-03) number of electron 559.9999995 magnetization augmentation part 35.1229453 magnetization free energy = -0.676657144474E+03 energy without entropy= -0.676657144474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.9235766E-05 (-0.1630621E-04) number of electron 559.9999995 magnetization augmentation part 35.1224048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9994 0.9994 free energy = -0.676657153710E+03 energy without entropy= -0.676657153710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1676111E-05 (-0.5467970E-06) number of electron 559.9999995 magnetization augmentation part 35.1224048 magnetization free energy = -0.676657152034E+03 energy without entropy= -0.676657152034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4473 2 -35.4473 3 -35.0763 4 -35.0763 5 -35.0068 6 -35.0068 7 -35.0068 8 -35.0068 9 -39.1057 10 -39.1404 11 -39.0264 12 -39.0264 13 -39.0122 14 -39.0122 15 -39.0122 16 -39.0122 17 -95.1232 18 -95.1232 19 -95.1232 20 -95.1232 21 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-.248E+01 -.218E-03 0.972E-08 -.146E-04 0.131E+02 0.243E-06 -.798E+02 -.135E+02 0.766E-12 0.880E+02 0.397E+00 -.169E-20 -.812E+01 -.162E-03 0.352E-09 -.658E-04 -.131E+02 -.243E-06 0.798E+02 0.135E+02 0.137E-12 -.880E+02 -.397E+00 0.169E-20 0.812E+01 0.162E-03 -.353E-09 0.658E-04 ----------------------------------------------------------------------------------------------- -.166E-09 -.962E-10 0.176E-09 -.497E-12 -.772E-12 0.114E-12 -.888E-14 0.271E-13 0.711E-14 0.891E-11 0.533E-10 -.351E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42574 -0.00000 3.88412 0.002694 -0.000000 -0.005574 5.53678 -0.00000 5.47105 -0.002694 -0.000000 0.005574 2.95201 -0.00000 8.85414 -0.000185 -0.000000 0.005328 16.01052 -0.00000 0.50103 0.000185 -0.000000 -0.005328 22.97934 4.95028 7.81550 0.005007 0.004092 0.001969 15.84862 4.95028 1.36418 -0.005007 0.004092 -0.001969 5.91591 3.08368 1.45192 -0.005007 -0.004092 -0.001969 13.04662 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0.002577 2.26377 -0.00000 5.78350 -0.004250 -0.000000 0.001664 16.69876 -0.00000 3.57167 0.004250 -0.000000 -0.001664 23.38691 6.24330 1.07750 0.003768 -0.002740 -0.006982 15.44105 6.24330 8.10217 -0.003768 -0.002740 0.006982 5.50834 1.79067 8.18992 -0.003768 0.002740 0.006982 13.45419 1.79067 1.16525 0.003768 0.002740 -0.006982 20.42398 3.86420 8.58864 -0.010967 0.006270 -0.005886 18.40398 3.86420 0.59104 0.010967 0.006270 0.005886 8.47127 4.16977 0.67878 0.010967 -0.006270 0.005886 10.49126 4.16977 8.67638 -0.010967 -0.006270 -0.005886 20.89981 4.17602 3.85679 -0.006722 -0.015603 -0.007451 17.92815 4.17602 5.32289 0.006722 -0.015603 0.007451 7.99544 3.85795 5.41064 0.006722 0.015603 0.007451 10.96709 3.85795 3.94453 -0.006722 0.015603 -0.007451 20.73196 5.11057 6.08832 -0.003020 0.003528 -0.017514 18.09600 5.11057 3.09136 0.003020 0.003528 0.017514 8.16328 2.92340 3.17910 0.003020 -0.003528 0.017514 10.79924 2.92340 6.17607 -0.003020 -0.003528 -0.017514 20.86361 6.59993 4.14680 0.004911 0.000474 -0.003539 17.96435 6.59993 5.03288 -0.004911 0.000474 0.003539 8.03164 1.43404 5.12062 -0.004911 -0.000474 0.003539 10.93089 1.43404 4.23454 0.004911 -0.000474 -0.003539 20.37572 1.44916 8.87560 0.002516 0.004328 0.008405 18.45224 1.44916 0.30408 -0.002516 0.004328 -0.008405 8.51953 6.58481 0.39183 -0.002516 -0.004328 -0.008405 10.44300 6.58481 8.96334 0.002516 -0.004328 0.008405 21.26540 2.94586 1.30304 -0.012303 0.003392 0.006056 17.56256 2.94586 7.87664 0.012303 0.003392 -0.006056 7.62984 5.08811 7.96439 0.012303 -0.003392 -0.006056 11.33269 5.08811 1.39078 -0.012303 -0.003392 0.006056 22.79775 5.36225 4.84123 0.001025 -0.005229 -0.006946 16.03021 5.36225 4.33845 -0.001025 -0.005229 0.006946 6.09750 2.67172 4.42620 -0.001025 0.005229 0.006946 12.86503 2.67172 4.92897 0.001025 0.005229 -0.006946 3.40104 2.69615 0.11054 0.011805 -0.000345 0.004527 15.56148 2.69615 9.24463 -0.011805 -0.000345 -0.004527 25.49420 5.33782 9.15689 -0.011805 0.000345 -0.004527 13.33376 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15.25966 2.01696 6.25126 0.007477 0.012304 -0.009008 25.19237 6.01700 6.16351 0.007477 -0.012304 -0.009008 13.63559 6.01700 3.01617 -0.007477 -0.012304 0.009008 22.63595 3.20326 2.53407 0.022852 -0.001598 0.012724 16.19202 3.20326 6.64560 -0.022852 -0.001598 -0.012724 6.25930 4.83071 6.73335 -0.022852 0.001598 -0.012724 12.70323 4.83071 2.62182 0.022852 0.001598 0.012724 13.22889 -0.00000 7.61195 -0.002559 -0.000000 -0.007029 5.73364 -0.00000 1.74321 0.002559 -0.000000 0.007029 12.26215 -0.00000 8.89424 0.001453 -0.000000 -0.011450 6.70038 -0.00000 0.46093 -0.001453 -0.000000 0.011450 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0719437343 eV energy without entropy= -689.0719437343 energy(sigma->0) = -689.07194373 d Force = 0.1462582E-03[ 0.140E-03, 0.153E-03] d Energy = 0.1523756E-03-0.612E-05 d Force =-0.3100007E+00[-0.310E+00,-0.310E+00] d Ewald =-0.3190499E+00 0.905E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000152 1 .order -0.000154 -0.000161 -0.000147 (g-gl).g = 0.215E-02 g.g = 0.194E-02 gl.gl = 0.117E-02 g(Force) = 0.193E-02 g(Stress)= 0.131E-04 ortho =-0.113E-03 gamma = 1.83549 trial = 0.09240 opt step = 0.36958 (harmonic = 1.10292) maximal distance =0.00159375 next E = -689.072750 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6051711E-03 (-0.6270585E-02) number of electron 559.9999996 magnetization augmentation part 35.1250757 magnetization free energy = -0.676657758881E+03 energy without entropy= -0.676657758881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.7715730E-04 (-0.1413195E-03) number of electron 559.9999996 magnetization augmentation part 35.1235629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.676657836038E+03 energy without entropy= -0.676657836038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1485718E-04 (-0.5605888E-05) number of electron 559.9999996 magnetization augmentation part 35.1236639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 1.0413 1.8929 free energy = -0.676657821181E+03 energy without entropy= -0.676657821181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.5424874E-05 (-0.2530784E-05) number of electron 559.9999996 magnetization augmentation part 35.1236639 magnetization free energy = -0.676657815756E+03 energy without entropy= -0.676657815756E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4483 2 -35.4483 3 -35.0770 4 -35.0770 5 -35.0078 6 -35.0078 7 -35.0078 8 -35.0078 9 -39.1063 10 -39.1424 11 -39.0263 12 -39.0263 13 -39.0118 14 -39.0118 15 -39.0118 16 -39.0118 17 -95.1216 18 -95.1216 19 -95.1216 20 -95.1216 21 -94.8220 22 -94.8220 23 -94.8220 24 -94.8220 25 -93.8505 26 -93.8505 27 -93.3011 28 -93.3011 29 -93.2170 30 -93.2170 31 -93.2170 32 -93.2170 33 -74.3832 34 -74.3832 35 -74.3832 36 -74.3832 37 -74.6174 38 -74.6174 39 -74.6174 40 -74.6174 41 -74.5896 42 -74.5896 43 -74.5896 44 -74.5896 45 -74.7928 46 -74.7928 47 -74.7928 48 -74.7928 49 -74.5416 50 -74.5416 51 -74.5416 52 -74.5416 53 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alpha+bet : -7.7516 Fermi energy: -0.2262814078 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1673 2.00000 2 -28.1673 2.00000 3 -27.8142 2.00000 4 -27.8141 2.00000 5 -27.7396 2.00000 6 -27.7396 2.00000 7 -27.7335 2.00000 8 -27.7334 2.00000 9 -23.5429 2.00000 10 -23.5340 2.00000 11 -23.4770 2.00000 12 -23.4741 2.00000 13 -23.2268 2.00000 14 -23.2212 2.00000 15 -23.1670 2.00000 16 -23.1625 2.00000 17 -20.1040 2.00000 18 -20.0690 2.00000 19 -20.0563 2.00000 20 -20.0194 2.00000 21 -19.9102 2.00000 22 -19.8889 2.00000 23 -19.8639 2.00000 24 -19.8606 2.00000 25 -19.8380 2.00000 26 -19.8149 2.00000 27 -19.7659 2.00000 28 -19.7637 2.00000 29 -19.6811 2.00000 30 -19.6771 2.00000 31 -19.6589 2.00000 32 -19.6487 2.00000 33 -19.6456 2.00000 34 -19.6242 2.00000 35 -19.6147 2.00000 36 -19.6140 2.00000 37 -19.3999 2.00000 38 -19.3585 2.00000 39 -19.3564 2.00000 40 -19.3424 2.00000 41 -19.3092 2.00000 42 -19.3091 2.00000 43 -19.2785 2.00000 44 -19.2740 2.00000 45 -19.2616 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7.09812 0.002972 -0.000667 -0.003690 9.74559 4.01332 2.25810 -0.002972 -0.000667 0.003690 21.31110 5.28944 4.74228 -0.021442 0.006337 0.013073 17.51855 5.28944 4.43875 0.021442 0.006337 -0.013073 7.58544 2.74380 4.52634 0.021442 -0.006337 -0.013073 11.37799 2.74380 4.82988 -0.021442 -0.006337 0.013073 17.03270 2.74765 9.25974 0.002910 -0.005747 -0.000619 21.79694 2.74765 -0.07871 -0.002910 -0.005747 0.000619 11.86384 5.28559 0.00889 -0.002910 0.005747 0.000619 7.09959 5.28559 9.34734 0.002910 0.005747 -0.000619 3.89668 -0.00000 2.56495 -0.003083 0.000000 -0.002079 15.06675 -0.00000 6.79127 0.003083 0.000000 0.002079 2.26409 -0.00000 5.78425 -0.005022 0.000000 0.002071 16.69933 -0.00000 3.57198 0.005022 0.000000 -0.002071 23.38790 6.24277 1.07746 0.003888 -0.003048 -0.005339 15.44174 6.24277 8.10358 -0.003888 -0.003048 0.005339 5.50863 1.79047 8.19117 -0.003888 0.003048 0.005339 13.45479 1.79047 1.16505 0.003888 0.003048 -0.005339 20.42490 3.86376 8.58970 -0.005813 0.011953 -0.007760 18.40475 3.86376 0.59134 0.005813 0.011953 0.007760 8.47164 4.16948 0.67893 0.005813 -0.011953 0.007760 10.49179 4.16948 8.67729 -0.005813 -0.011953 -0.007760 20.90054 4.17558 3.85759 -0.005564 -0.019667 -0.010608 17.92911 4.17558 5.32345 0.005564 -0.019667 0.010608 7.99600 3.85766 5.41104 0.005564 0.019667 0.010608 10.96743 3.85766 3.94518 -0.005564 0.019667 -0.010608 20.73243 5.11019 6.08872 -0.000337 0.002751 -0.003943 18.09721 5.11019 3.09232 0.000337 0.002751 0.003943 8.16411 2.92305 3.17991 0.000337 -0.002751 0.003943 10.79932 2.92305 6.17631 -0.000337 -0.002751 -0.003943 20.86441 6.59905 4.14731 0.005663 0.010265 -0.004287 17.96523 6.59905 5.03372 -0.005663 0.010265 0.004287 8.03213 1.43419 5.12132 -0.005663 -0.010265 0.004287 10.93130 1.43419 4.23491 0.005663 -0.010265 -0.004287 20.37688 1.44944 8.87707 -0.001534 -0.014475 0.000530 18.45277 1.44944 0.30397 0.001534 -0.014475 -0.000530 8.51966 6.58380 0.39156 0.001534 0.014475 -0.000530 10.44377 6.58380 8.96466 -0.001534 0.014475 0.000530 21.26581 2.94573 1.30324 -0.002620 0.003828 0.009123 17.56384 2.94573 7.87779 0.002620 0.003828 -0.009123 7.63073 5.08751 7.96539 0.002620 -0.003828 -0.009123 11.33270 5.08751 1.39083 -0.002620 -0.003828 0.009123 22.79867 5.36156 4.84187 0.000227 -0.003475 -0.003078 16.03097 5.36156 4.33917 -0.000227 -0.003475 0.003078 6.09787 2.67168 4.42676 -0.000227 0.003475 0.003078 12.86556 2.67168 4.92946 0.000227 0.003475 -0.003078 3.40132 2.69596 0.11071 0.014981 0.002048 0.007075 15.56211 2.69596 9.24552 -0.014981 0.002048 -0.007075 25.49521 5.33728 9.15792 -0.014981 -0.002048 -0.007075 13.33443 5.33728 0.02311 0.014981 -0.002048 0.007075 0.71573 -0.00000 1.95272 -0.005439 0.000000 0.003945 18.24770 -0.00000 7.40350 0.005439 0.000000 -0.003945 10.00125 -0.00000 6.64266 0.011663 0.000000 0.015350 8.96218 -0.00000 2.71356 -0.011663 0.000000 -0.015350 3.63701 2.75670 6.11343 0.005631 -0.030644 0.009033 15.32642 2.75670 3.24279 -0.005631 -0.030644 -0.009033 25.25953 5.27653 3.15520 -0.005631 0.030644 -0.009033 13.57012 5.27653 6.02583 0.005631 0.030644 0.009033 20.39984 5.83998 1.50865 -0.006886 0.005692 0.003029 18.42980 5.83998 7.67238 0.006886 0.005692 -0.003029 8.49670 2.19326 7.75997 0.006886 -0.005692 -0.003029 10.46673 2.19326 1.59625 -0.006886 -0.005692 0.003029 19.83406 2.22799 6.19831 -0.009724 0.010768 -0.008983 18.99558 2.22799 2.98272 0.009724 0.010768 0.008983 9.06247 5.80525 3.07032 0.009724 -0.010768 0.008983 9.90095 5.80525 6.28591 -0.009724 -0.010768 -0.008983 3.61184 2.99921 3.18717 -0.018104 -0.013897 -0.011562 15.35159 2.99921 6.16905 0.018104 -0.013897 0.011562 25.28470 5.03403 6.08145 0.018104 0.013897 0.011562 13.54494 5.03403 3.09958 -0.018104 0.013897 -0.011562 12.28345 -0.00000 7.91350 0.003301 0.000000 -0.004373 6.67997 -0.00000 1.44272 -0.003301 0.000000 0.004373 1.67867 -0.00000 2.15165 0.001001 0.000000 -0.005833 17.28476 -0.00000 7.20457 -0.001001 0.000000 0.005833 0.26052 -0.00000 2.81145 0.006987 0.000000 -0.005092 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7.61223 -0.007450 0.000000 -0.004456 5.73348 -0.00000 1.74399 0.007450 0.000000 0.004456 12.26318 -0.00000 8.89465 0.001786 0.000000 -0.006124 6.70025 -0.00000 0.46157 -0.001786 0.000000 0.006124 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0722926772 eV energy without entropy= -689.0722926772 energy(sigma->0) = -689.07229268 d Force = 0.3297922E-03[ 0.241E-03, 0.419E-03] d Energy = 0.3489429E-03-0.192E-04 d Force =-0.9302111E+00[-0.930E+00,-0.930E+00] d Ewald =-0.9572823E+00 0.271E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5855731E-03 (-0.2527339E-01) number of electron 559.9999997 magnetization augmentation part 35.1289032 magnetization free energy = -0.676658406754E+03 energy without entropy= -0.676658406754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.3228238E-03 (-0.5801158E-03) number of electron 559.9999997 magnetization augmentation part 35.1258558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.676658729578E+03 energy without entropy= -0.676658729578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5991491E-04 (-0.2169853E-04) number of electron 559.9999997 magnetization augmentation part 35.1260767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 1.0298 1.8996 free energy = -0.676658669663E+03 energy without entropy= -0.676658669663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2000804E-04 (-0.1093705E-04) number of electron 559.9999997 magnetization augmentation part 35.1269498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 2.2816 0.9096 0.9096 free energy = -0.676658649655E+03 energy without entropy= -0.676658649655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2455374E-05 (-0.1426669E-05) number of electron 559.9999997 magnetization augmentation part 35.1269498 magnetization free energy = -0.676658647200E+03 energy without entropy= -0.676658647200E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4504 2 -35.4504 3 -35.0785 4 -35.0785 5 -35.0100 6 -35.0100 7 -35.0100 8 -35.0100 9 -39.1074 10 -39.1460 11 -39.0263 12 -39.0263 13 -39.0108 14 -39.0108 15 -39.0108 16 -39.0108 17 -95.1191 18 -95.1191 19 -95.1191 20 -95.1191 21 -94.8207 22 -94.8207 23 -94.8207 24 -94.8207 25 -93.8540 26 -93.8540 27 -93.3010 28 -93.3010 29 -93.2186 30 -93.2186 31 -93.2186 32 -93.2186 33 -74.3796 34 -74.3796 35 -74.3796 36 -74.3796 37 -74.6109 38 -74.6109 39 -74.6109 40 -74.6109 41 -74.5901 42 -74.5901 43 -74.5901 44 -74.5901 45 -74.7897 46 -74.7897 47 -74.7897 48 -74.7897 49 -74.5389 50 -74.5389 51 -74.5389 52 -74.5389 53 -74.4746 54 -74.4746 55 -74.4746 56 -74.4746 57 -74.6892 58 -74.6892 59 -74.6892 60 -74.6892 61 -74.1480 62 -74.1480 63 -74.1480 64 -74.1480 65 -75.1789 66 -75.1789 67 -74.8605 68 -74.8605 69 -75.0658 70 -75.0658 71 -75.0658 72 -75.0658 73 -74.8152 74 -74.8152 75 -74.8152 76 -74.8152 77 -75.3400 78 -75.3400 79 -75.3400 80 -75.3400 81 -75.0868 82 -75.0868 83 -75.0868 84 -75.0868 85 -75.0448 86 -75.0448 87 -38.6988 88 -38.6988 89 -39.0942 90 -39.0942 91 -37.9963 92 -37.9963 93 -38.9438 94 -38.9438 95 -38.2034 96 -38.2033 97 -38.2034 98 -38.2033 99 -38.5307 100 -38.5306 101 -38.5307 102 -38.5306 103 -38.2081 104 -38.2081 105 -38.2081 106 -38.2081 107 -38.4533 108 -38.4534 109 -38.4533 110 -38.4534 111 -39.0824 112 -39.0824 113 -39.0824 114 -39.0824 115 -38.8202 116 -38.8202 117 -38.8202 118 -38.8202 119 -38.5705 120 -38.5705 121 -38.5705 122 -38.5705 123 -38.4144 124 -38.4143 125 -38.4144 126 -38.4143 127 -38.5423 128 -38.5423 129 -38.7148 130 -38.7148 E-fermi : -0.2277 XC(G=0): -8.5595 alpha+bet : -7.7512 Fermi energy: -0.2276554169 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-0.002118 20.48312 2.22723 5.47027 0.003161 0.009178 -0.023731 18.34988 2.22723 3.71347 -0.003161 0.009178 0.023731 8.41599 5.80455 3.80077 -0.003161 -0.009178 0.023731 10.54923 5.80455 5.55756 0.003161 -0.009178 -0.023731 20.23008 1.70732 6.93695 0.006451 -0.002095 -0.002509 18.60292 1.70732 2.24679 -0.006451 -0.002095 0.002509 8.66903 6.32447 2.33409 -0.006451 0.002095 0.002509 10.29619 6.32447 7.02424 0.006451 0.002095 -0.002509 3.70226 2.01557 3.10628 -0.009511 0.026204 0.008624 15.26296 2.01557 6.25205 0.009511 0.026204 -0.008624 25.19686 6.01621 6.16475 0.009511 -0.026204 -0.008624 13.63615 6.01621 3.01899 -0.009511 -0.026204 0.008624 22.63840 3.20231 2.53614 0.013920 0.000724 0.010836 16.19460 3.20231 6.64760 -0.013920 0.000724 -0.010836 6.26071 4.82947 6.73489 -0.013920 -0.000724 -0.010836 12.70451 4.82947 2.62344 0.013920 -0.000724 0.010836 13.23208 -0.00000 7.61280 -0.017277 -0.000000 0.000684 5.73315 -0.00000 1.74553 0.017277 -0.000000 -0.000684 12.26523 -0.00000 8.89547 0.002497 -0.000000 0.004566 6.69999 -0.00000 0.46286 -0.002497 -0.000000 -0.004566 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0724887174 eV energy without entropy= -689.0724887174 energy(sigma->0) = -689.07248872 d Force = 0.1917896E-03[-0.975E-04, 0.481E-03] d Energy = 0.1960401E-03-0.425E-05 d Force =-0.1861364E+01[-0.186E+01,-0.186E+01] d Ewald =-0.1915178E+01 0.538E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.8191341E-03 (-0.3498720E-02) number of electron 559.9999997 magnetization augmentation part 35.1278416 magnetization free energy = -0.676659468789E+03 energy without entropy= -0.676659468789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5875605E-04 (-0.8496386E-04) number of electron 559.9999997 magnetization augmentation part 35.1264720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 1.0538 free energy = -0.676659527545E+03 energy without entropy= -0.676659527545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.7017668E-05 (-0.2209867E-05) number of electron 559.9999997 magnetization augmentation part 35.1264720 magnetization free energy = -0.676659520528E+03 energy without entropy= -0.676659520528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4515 2 -35.4515 3 -35.0791 4 -35.0791 5 -35.0108 6 -35.0108 7 -35.0108 8 -35.0108 9 -39.1083 10 -39.1461 11 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6.32422 7.02422 0.003975 -0.000089 -0.005745 3.70202 2.01550 3.10689 -0.009111 0.015964 0.006873 15.26364 2.01550 6.25218 0.009111 0.015964 -0.006873 25.19772 6.01600 6.16494 0.009111 -0.015964 -0.006873 13.63610 6.01600 3.01966 -0.009111 -0.015964 0.006873 22.63888 3.20218 2.53662 0.005972 0.002092 0.006545 16.19494 3.20218 6.64798 -0.005972 0.002092 -0.006545 6.26086 4.82931 6.73522 -0.005972 -0.002092 -0.006545 12.70480 4.82931 2.62386 0.005972 -0.002092 0.006545 13.23254 -0.00000 7.61303 -0.011773 0.000000 -0.000163 5.73312 -0.00000 1.74604 0.011773 0.000000 0.000163 12.26581 -0.00000 8.89584 0.002981 0.000000 -0.000249 6.69984 -0.00000 0.46323 -0.002981 0.000000 0.000249 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0728324669 eV energy without entropy= -689.0728324669 energy(sigma->0) = -689.07283247 d Force = 0.3435974E-03[ 0.293E-03, 0.394E-03] d Energy = 0.3437495E-03-0.152E-06 d Force = 0.6141002E+00[ 0.614E+00, 0.614E+00] d Ewald = 0.3350942E+00 0.279E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000344 1 .order -0.000340 -0.000391 -0.000289 (g-gl).g = 0.239E-02 g.g = 0.296E-02 gl.gl = 0.194E-02 g(Force) = 0.286E-02 g(Stress)= 0.101E-03 ortho =-0.277E-03 gamma = 1.22976 trial = 0.14931 opt step = 0.57644 (harmonic = 0.57644) maximal distance =0.00323630 next E = -689.073243 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1528287E-02 (-0.2843033E-01) number of electron 559.9999998 magnetization augmentation part 35.1298050 magnetization free energy = -0.676661055833E+03 energy without entropy= -0.676661055833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4401098E-03 (-0.6703654E-03) number of electron 559.9999998 magnetization augmentation part 35.1260497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 1.0414 free energy = -0.676661495942E+03 energy without entropy= -0.676661495942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5874684E-04 (-0.2142097E-04) number of electron 559.9999998 magnetization augmentation part 35.1243091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 1.0767 1.9363 free energy = -0.676661437195E+03 energy without entropy= -0.676661437195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1577597E-04 (-0.9613656E-05) number of electron 559.9999998 magnetization augmentation part 35.1248807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 2.3491 0.9944 0.9944 free energy = -0.676661421419E+03 energy without entropy= -0.676661421419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1644716E-05 (-0.1439146E-05) number of electron 559.9999998 magnetization augmentation part 35.1248807 magnetization free energy = -0.676661419775E+03 energy without entropy= -0.676661419775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4528 2 -35.4528 3 -35.0772 4 -35.0772 5 -35.0112 6 -35.0112 7 -35.0112 8 -35.0112 9 -39.1128 10 -39.1454 11 -39.0310 12 -39.0310 13 -39.0120 14 -39.0120 15 -39.0120 16 -39.0120 17 -95.1220 18 -95.1220 19 -95.1220 20 -95.1220 21 -94.8227 22 -94.8227 23 -94.8227 24 -94.8227 25 -93.8514 26 -93.8514 27 -93.3011 28 -93.3011 29 -93.2176 30 -93.2177 31 -93.2176 32 -93.2177 33 -74.3824 34 -74.3824 35 -74.3824 36 -74.3824 37 -74.6115 38 -74.6116 39 -74.6115 40 -74.6116 41 -74.5948 42 -74.5948 43 -74.5948 44 -74.5948 45 -74.7929 46 -74.7929 47 -74.7929 48 -74.7929 49 -74.5371 50 -74.5371 51 -74.5371 52 -74.5371 53 -74.4780 54 -74.4780 55 -74.4780 56 -74.4780 57 -74.6880 58 -74.6880 59 -74.6880 60 -74.6880 61 -74.1450 62 -74.1450 63 -74.1450 64 -74.1450 65 -75.1760 66 -75.1760 67 -74.8639 68 -74.8639 69 -75.0712 70 -75.0712 71 -75.0712 72 -75.0712 73 -74.8176 74 -74.8176 75 -74.8176 76 -74.8176 77 -75.3417 78 -75.3417 79 -75.3417 80 -75.3417 81 -75.0911 82 -75.0911 83 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7.9618 0.00000 316 7.9642 0.00000 317 8.0110 0.00000 318 8.0139 0.00000 319 8.0539 0.00000 320 8.0876 0.00000 321 8.0967 0.00000 322 8.1296 0.00000 323 8.1652 0.00000 324 8.2392 0.00000 325 8.2772 0.00000 326 8.2782 0.00000 327 8.2911 0.00000 328 8.3094 0.00000 329 8.3731 0.00000 330 8.4263 0.00000 331 8.4783 0.00000 332 8.5061 0.00000 333 8.5100 0.00000 334 8.5384 0.00000 335 8.5492 0.00000 336 8.5876 0.00000 337 8.6170 0.00000 338 8.6277 0.00000 339 8.7379 0.00000 340 8.7496 0.00000 341 8.7672 0.00000 342 8.7808 0.00000 343 8.8025 0.00000 344 8.8144 0.00000 345 8.8408 0.00000 346 8.8822 0.00000 347 8.9283 0.00000 348 8.9753 0.00000 349 8.9815 0.00000 350 9.0537 0.00000 351 9.0667 0.00000 352 9.0721 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1718 2.00000 2 -28.1718 2.00000 3 -27.8145 2.00000 4 -27.8145 2.00000 5 -27.7429 2.00000 6 -27.7429 2.00000 7 -27.7367 2.00000 8 -27.7367 2.00000 9 -23.5400 2.00000 10 -23.5327 2.00000 11 -23.4753 2.00000 12 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2932214 Edisp (eV): -12.41179 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.83538 1135.83538 1135.83538 Ewald -5219.04529 -8244.21803 -7191.26501 0.00000 -0.00000 384.55692 Hartree 5992.38598 3950.96593 4391.77373 0.00002 0.00003 265.45104 E(xc) -2508.48918 -2513.21862 -2509.67412 0.00013 0.00001 1.15701 Local -9029.41109 -4182.24891 -5464.18060 0.00116 -0.00002 -630.87104 n-local -686.13626 -695.09111 -686.09288 0.00359 -0.00045 -2.25839 augment 157.20094 171.03171 156.36494 -0.00103 -0.00011 -0.49858 Kinetic 10171.10635 10392.44695 10180.82399 0.06693 -0.00001 -17.83802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97314 -15.00109 -13.64993 -0.00000 0.00000 0.41118 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0732110203 eV energy without entropy= -689.0732110203 energy(sigma->0) = -689.07321102 d Force = 0.4262026E-03[ 0.140E-04, 0.838E-03] d Energy = 0.3785534E-03 0.476E-04 d Force = 0.1753787E+01[ 0.175E+01, 0.176E+01] d Ewald = 0.9557127E+00 0.798E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1124228E-02 (-0.6239292E-02) number of electron 559.9999999 magnetization augmentation part 35.1259027 magnetization free energy = -0.676662545647E+03 energy without entropy= -0.676662545647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1122179E-03 (-0.1508282E-03) number of electron 559.9999999 magnetization augmentation part 35.1244094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.676662657865E+03 energy without entropy= -0.676662657865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1157050E-04 (-0.4571325E-05) number of electron 559.9999999 magnetization augmentation part 35.1237306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 1.0682 1.8247 free energy = -0.676662646295E+03 energy without entropy= -0.676662646295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.2787412E-05 (-0.2037181E-05) number of electron 559.9999999 magnetization augmentation part 35.1237306 magnetization free energy = -0.676662643507E+03 energy without entropy= -0.676662643507E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42945 -0.00000 3.88637 -0.000330 0.000000 -0.006466 5.53719 -0.00000 5.47588 0.000330 -0.000000 0.006466 2.95342 -0.00000 8.86282 -0.001573 0.000000 0.000484 16.01322 -0.00000 0.49943 0.001573 0.000000 -0.000484 22.98674 4.94935 7.82158 -0.001264 0.000187 -0.003798 15.84873 4.94935 1.36687 0.001264 0.000187 0.003798 5.91431 3.08133 1.45377 0.001264 -0.000187 0.003798 13.05233 3.08133 7.90848 -0.001264 -0.000187 -0.003798 9.48332 -0.00000 4.68113 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51611 4.01534 4.72457 0.000000 0.000000 0.000000 14.45053 4.01534 4.63768 0.000000 0.000000 0.000000 19.68164 4.01894 2.17125 -0.003536 -0.001753 0.012835 19.15383 4.01894 7.01721 0.003536 -0.001753 -0.012835 9.21941 4.01174 7.10410 0.003536 0.001753 -0.012835 9.74722 4.01174 2.25815 -0.003536 0.001753 0.012835 21.31310 5.28715 4.74603 -0.007877 -0.002491 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5.08483 7.97055 -0.020823 -0.005908 -0.003479 11.33254 5.08483 1.39170 0.020823 -0.005908 0.003479 22.80137 5.35870 4.84556 -0.022755 -0.002991 0.003866 16.03410 5.35870 4.34290 0.022755 -0.002991 -0.003866 6.09968 2.67198 4.42979 0.022755 0.002991 -0.003866 12.86695 2.67198 4.93246 -0.022755 0.002991 0.003866 3.40299 2.69583 0.11219 -0.028208 0.011300 0.010441 15.56365 2.69583 9.25006 0.028208 0.011300 -0.010441 25.49807 5.33485 9.16316 0.028208 -0.011300 -0.010441 13.33740 5.33485 0.02529 -0.028208 -0.011300 0.010441 0.71641 -0.00000 1.95378 -0.006003 -0.000000 -0.003019 18.25022 -0.00000 7.40847 0.006003 0.000000 0.003019 10.00485 -0.00000 6.64687 -0.011278 0.000000 -0.008975 8.96178 -0.00000 2.71538 0.011278 -0.000000 0.008975 3.64159 2.75421 6.11735 -0.002951 0.013678 -0.017267 15.32505 2.75421 3.24490 0.002951 0.013678 0.017267 25.25946 5.27647 3.15800 0.002951 -0.013678 0.017267 13.57601 5.27647 6.03046 -0.002951 -0.013678 -0.017267 20.40346 5.83858 1.51029 0.000909 0.006561 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2.22868 5.46919 -0.012565 0.010269 -0.003268 18.35358 2.22868 3.71927 0.012565 0.010269 0.003268 8.41916 5.80199 3.80617 0.012565 -0.010269 0.003268 10.54747 5.80199 5.55608 -0.012565 -0.010269 -0.003268 20.23570 1.70730 6.93710 -0.000985 0.003225 -0.013012 18.59977 1.70730 2.25135 0.000985 0.003225 0.013012 8.66536 6.32338 2.33825 0.000985 -0.003225 0.013012 10.30128 6.32338 7.02400 -0.000985 -0.003225 -0.013012 3.70080 2.01514 3.10944 -0.007482 -0.013857 0.001783 15.26583 2.01514 6.25281 0.007482 -0.013857 -0.001783 25.20025 6.01554 6.16591 0.007482 0.013857 -0.001783 13.63522 6.01554 3.02254 -0.007482 0.013857 0.001783 22.63965 3.20188 2.53872 -0.010843 0.004761 -0.002782 16.19582 3.20188 6.64974 0.010843 0.004761 0.002782 6.26141 4.82880 6.73663 0.010843 -0.004761 0.002782 12.70523 4.82880 2.62562 -0.010843 -0.004761 -0.002782 13.23395 -0.00000 7.61405 0.005902 0.000000 -0.003240 5.73268 -0.00000 1.74820 -0.005902 0.000000 0.003240 12.26777 -0.00000 8.89725 0.004003 0.000000 -0.010310 6.69887 -0.00000 0.46500 -0.004003 0.000000 0.010310 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0736973700 eV energy without entropy= -689.0736973700 energy(sigma->0) = -689.07369737 d Force = 0.4758017E-03[ 0.391E-03, 0.560E-03] d Energy = 0.4863497E-03-0.105E-04 d Force = 0.1276454E+01[ 0.128E+01, 0.128E+01] d Ewald = 0.8571274E+00 0.419E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000486 1 .order -0.000480 -0.000571 -0.000389 (g-gl).g = 0.233E-02 g.g = 0.257E-02 gl.gl = 0.296E-02 g(Force) = 0.236E-02 g(Stress)= 0.207E-03 ortho =-0.174E-03 gamma = 0.78762 trial = 0.23474 opt step = 0.73577 (harmonic = 0.73577) maximal distance =0.00314257 next E = -689.074105 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1629114E-02 (-0.2839412E-01) number of electron 560.0000001 magnetization augmentation part 35.1253427 magnetization free energy = -0.676664275408E+03 energy without entropy= -0.676664275408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4985787E-03 (-0.6810366E-03) number of electron 560.0000001 magnetization augmentation part 35.1221011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 1.0517 free energy = -0.676664773987E+03 energy without entropy= -0.676664773987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5267828E-04 (-0.2174401E-04) number of electron 560.0000001 magnetization augmentation part 35.1205664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 1.0623 1.8413 free energy = -0.676664721309E+03 energy without entropy= -0.676664721309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1127406E-04 (-0.9890571E-05) number of electron 560.0000001 magnetization augmentation part 35.1208164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.3152 0.9998 0.9998 free energy = -0.676664710035E+03 energy without entropy= -0.676664710035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1542270E-05 (-0.1315972E-05) number of electron 560.0000001 magnetization augmentation part 35.1208164 magnetization free energy = -0.676664708492E+03 energy without entropy= -0.676664708492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0776 4 -35.0776 5 -35.0119 6 -35.0120 7 -35.0119 8 -35.0120 9 -39.1114 10 -39.1381 11 -39.0331 12 -39.0331 13 -39.0128 14 -39.0128 15 -39.0128 16 -39.0128 17 -95.1249 18 -95.1250 19 -95.1249 20 -95.1250 21 -94.8239 22 -94.8239 23 -94.8239 24 -94.8239 25 -93.8537 26 -93.8537 27 -93.3038 28 -93.3038 29 -93.2171 30 -93.2171 31 -93.2171 32 -93.2171 33 -74.3823 34 -74.3823 35 -74.3823 36 -74.3823 37 -74.6222 38 -74.6222 39 -74.6222 40 -74.6222 41 -74.5898 42 -74.5898 43 -74.5898 44 -74.5898 45 -74.7930 46 -74.7930 47 -74.7930 48 -74.7930 49 -74.5330 50 -74.5330 51 -74.5330 52 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0.731E-11 -.815E-10 -.376E-09 0.242E-12 -.726E-12 -.256E-12 -.124E-13 0.222E-15 0.178E-14 0.903E-11 -.118E-10 -.129E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42926 -0.00000 3.88699 -0.001362 -0.000000 -0.006484 5.53685 -0.00000 5.47750 0.001362 -0.000000 0.006484 2.95360 -0.00000 8.86533 -0.001545 -0.000000 -0.000419 16.01251 -0.00000 0.49916 0.001545 -0.000000 0.000419 22.98673 4.94968 7.82352 -0.003159 -0.000734 -0.005433 15.84728 4.94968 1.36790 0.003159 -0.000734 0.005433 5.91333 3.08099 1.45444 0.003159 0.000734 0.005433 13.05278 3.08099 7.91005 -0.003159 0.000734 -0.005433 9.48305 -0.00000 4.68225 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51608 4.01534 4.72551 -0.000000 -0.000000 0.000000 14.45003 4.01534 4.63898 -0.000000 -0.000000 0.000000 19.68079 4.01898 2.17212 -0.005582 -0.000159 0.009872 19.15322 4.01898 7.01929 0.005582 -0.000159 -0.009872 9.21927 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-0.00000 7.61478 0.006704 -0.000000 -0.003192 5.73194 -0.00000 1.74972 -0.006704 -0.000000 0.003192 12.26840 -0.00000 8.89800 0.002367 -0.000000 0.001224 6.69771 -0.00000 0.46649 -0.002367 -0.000000 -0.001224 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0741839869 eV energy without entropy= -689.0741839869 energy(sigma->0) = -689.07418399 d Force = 0.4984634E-03[ 0.162E-03, 0.835E-03] d Energy = 0.4866169E-03 0.118E-04 d Force = 0.2723595E+01[ 0.272E+01, 0.272E+01] d Ewald = 0.1828500E+01 0.895E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2478865E-03 (-0.1193885E-01) number of electron 560.0000002 magnetization augmentation part 35.1202398 magnetization free energy = -0.676664462148E+03 energy without entropy= -0.676664462148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2031498E-03 (-0.2851771E-03) number of electron 560.0000002 magnetization augmentation part 35.1211431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 1.0513 free energy = -0.676664665298E+03 energy without entropy= -0.676664665298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2065466E-04 (-0.1075568E-04) number of electron 560.0000002 magnetization augmentation part 35.1223748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 1.0569 1.7284 free energy = -0.676664644643E+03 energy without entropy= -0.676664644643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4465684E-05 (-0.3933843E-05) number of electron 560.0000002 magnetization augmentation part 35.1223748 magnetization free energy = -0.676664640177E+03 energy without entropy= -0.676664640177E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4563 2 -35.4563 3 -35.0774 4 -35.0774 5 -35.0111 6 -35.0111 7 -35.0111 8 -35.0111 9 -39.1111 10 -39.1400 11 -39.0297 12 -39.0297 13 -39.0129 14 -39.0129 15 -39.0129 16 -39.0129 17 -95.1236 18 -95.1236 19 -95.1236 20 -95.1236 21 -94.8220 22 -94.8220 23 -94.8220 24 -94.8220 25 -93.8552 26 -93.8552 27 -93.3036 28 -93.3036 29 -93.2181 30 -93.2181 31 -93.2181 32 -93.2181 33 -74.3832 34 -74.3832 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0.000000 0.000000 -0.000000 14.44933 4.01522 4.63950 0.000000 0.000000 -0.000000 19.67963 4.01888 2.17275 -0.003485 0.000650 0.007136 19.15243 4.01888 7.01999 0.003485 0.000650 -0.007136 9.21904 4.01155 7.10625 0.003485 -0.000650 -0.007136 9.74624 4.01155 2.25902 -0.003485 -0.000650 0.007136 21.30990 5.28658 4.74765 0.002916 0.003204 -0.003327 17.52215 5.28658 4.44509 -0.002916 0.003204 0.003327 7.58877 2.74385 4.53136 -0.002916 -0.003204 0.003327 11.37651 2.74385 4.83392 0.002916 -0.003204 -0.003327 17.03422 2.74755 9.26787 0.000560 -0.003219 -0.005679 21.79783 2.74755 -0.07513 -0.000560 -0.003219 0.005679 11.86444 5.28288 0.01114 -0.000560 0.003219 0.005679 7.10084 5.28288 9.35413 0.000560 0.003219 -0.005679 3.89470 -0.00000 2.56805 -0.003945 0.000000 0.004431 15.07058 -0.00000 6.79723 0.003945 0.000000 -0.004431 2.26525 -0.00000 5.79106 -0.006167 0.000000 0.006031 16.70004 -0.00000 3.57421 0.006167 0.000000 -0.006031 23.38946 6.24054 1.07690 0.001573 -0.000361 -0.000116 15.44259 6.24054 8.11584 -0.001573 -0.000361 0.000116 5.50920 1.78989 8.20211 -0.001573 0.000361 0.000116 13.45608 1.78989 1.16317 0.001573 0.000361 -0.000116 20.42768 3.86368 8.59834 0.001233 -0.011612 -0.001674 18.40437 3.86368 0.59440 -0.001233 -0.011612 0.001674 8.47099 4.16676 0.68067 -0.001233 0.011612 0.001674 10.49430 4.16676 8.68460 0.001233 0.011612 -0.001674 20.89999 4.17116 3.86321 -0.007017 0.016653 0.008374 17.93206 4.17116 5.32952 0.007017 0.016653 -0.008374 7.99868 3.85927 5.41579 0.007017 -0.016653 -0.008374 10.96661 3.85927 3.94948 -0.007017 -0.016653 0.008374 20.73093 5.10937 6.09408 -0.002711 -0.000856 -0.003811 18.10112 5.10937 3.09865 0.002711 -0.000856 0.003811 8.16774 2.92107 3.18492 0.002711 0.000856 0.003811 10.79755 2.92107 6.18035 -0.002711 0.000856 -0.003811 20.86579 6.59705 4.15142 -0.000954 -0.014764 0.000148 17.96626 6.59705 5.04132 0.000954 -0.014764 -0.000148 8.03288 1.43338 5.12759 0.000954 0.014764 -0.000148 10.93240 1.43338 4.23768 -0.000954 0.014764 0.000148 20.38032 1.44809 8.88855 0.005154 0.012880 -0.004367 18.45173 1.44809 0.30419 -0.005154 0.012880 0.004367 8.51835 6.58235 0.39046 -0.005154 -0.012880 0.004367 10.44693 6.58235 8.97482 0.005154 -0.012880 -0.004367 21.26509 2.94667 1.30642 0.006643 0.000545 -0.002992 17.56696 2.94667 7.88632 -0.006643 0.000545 0.002992 7.63358 5.08377 7.97258 -0.006643 -0.000545 0.002992 11.33170 5.08377 1.39269 0.006643 -0.000545 -0.002992 22.79777 5.35775 4.84798 -0.001393 -0.005096 -0.000945 16.03428 5.35775 4.34476 0.001393 -0.005096 0.000945 6.10090 2.67268 4.43103 0.001393 0.005096 0.000945 12.86438 2.67268 4.93425 -0.001393 0.005096 -0.000945 3.40215 2.69676 0.11371 -0.008949 0.001862 0.000054 15.56314 2.69676 9.25156 0.008949 0.001862 -0.000054 25.49652 5.33367 9.16530 0.008949 -0.001862 -0.000054 13.33553 5.33367 0.02744 -0.008949 -0.001862 0.000054 0.71643 -0.00000 1.95398 0.000456 0.000000 -0.007023 18.24885 -0.00000 7.41129 -0.000456 0.000000 0.007023 10.00487 -0.00000 6.64858 0.005527 0.000000 -0.002576 8.96041 -0.00000 2.71669 -0.005527 0.000000 0.002576 3.64363 2.75372 6.11847 -0.000852 -0.005235 -0.002717 15.32165 2.75372 3.24680 0.000852 -0.005235 0.002717 25.25504 5.27671 3.16053 0.000852 0.005235 0.002717 13.57701 5.27671 6.03220 -0.000852 0.005235 -0.002717 20.40183 5.83909 1.51135 -0.006356 0.002991 0.000649 18.43022 5.83909 7.68139 0.006356 0.002991 -0.000649 8.49684 2.19134 7.76765 0.006356 -0.002991 -0.000649 10.46844 2.19134 1.59762 -0.006356 -0.002991 0.000649 19.83685 2.22838 6.20336 -0.008631 0.010020 -0.000733 18.99520 2.22838 2.98938 0.008631 0.010020 0.000733 9.06182 5.80206 3.07565 0.008631 -0.010020 0.000733 9.90347 5.80206 6.28963 -0.008631 -0.010020 -0.000733 3.60992 2.99708 3.19237 -0.004435 -0.005155 -0.001643 15.35537 2.99708 6.17290 0.004435 -0.005155 0.001643 25.28875 5.03335 6.08663 0.004435 0.005155 0.001643 13.54330 5.03335 3.10610 -0.004435 0.005155 -0.001643 12.28803 -0.00000 7.91696 -0.001619 0.000000 -0.012841 6.67725 -0.00000 1.44831 0.001619 0.000000 0.012841 1.67962 -0.00000 2.15198 -0.000795 0.000000 -0.009448 17.28567 -0.00000 7.21329 0.000795 0.000000 0.009448 0.26287 -0.00000 2.81326 -0.005025 0.000000 0.002531 18.70241 -0.00000 6.55201 0.005025 0.000000 -0.002531 10.92253 -0.00000 7.04566 0.003303 0.000000 -0.009199 8.04275 -0.00000 2.31961 -0.003303 0.000000 0.009199 9.41160 -0.00000 7.41822 -0.001610 0.000000 -0.000638 9.55368 -0.00000 1.94705 0.001610 0.000000 0.000638 4.26616 2.45380 6.84989 0.001388 -0.001539 0.003250 14.69912 2.45380 2.51539 -0.001388 -0.001539 -0.003250 24.63251 5.57663 2.42912 -0.001388 0.001539 -0.003250 14.19954 5.57663 6.76362 0.001388 0.001539 0.003250 3.11548 1.94627 5.88615 0.006697 -0.004877 0.004336 15.84980 1.94627 3.47912 -0.006697 -0.004877 -0.004336 25.78318 6.08416 3.39285 -0.006697 0.004877 -0.004336 13.04887 6.08416 5.79988 0.006697 0.004877 0.004336 21.29706 5.80096 1.09160 0.001024 0.002063 -0.005302 17.53499 5.80096 8.10113 -0.001024 0.002063 0.005302 7.60161 2.22948 8.18740 -0.001024 -0.002063 0.005302 11.36368 2.22948 1.17787 0.001024 -0.002063 -0.005302 20.57465 6.28662 2.37571 0.000773 -0.000115 0.003758 18.25741 6.28662 6.81702 -0.000773 -0.000115 -0.003758 8.32402 1.74382 6.90329 -0.000773 0.000115 -0.003758 10.64126 1.74382 2.46198 0.000773 0.000115 0.003758 20.47747 2.23053 5.46828 0.002047 0.009083 -0.013154 18.35459 2.23053 3.72445 -0.002047 0.009083 0.013154 8.42120 5.79990 3.81072 -0.002047 -0.009083 0.013154 10.54408 5.79990 5.55455 0.002047 -0.009083 -0.013154 20.23753 1.70756 6.93667 0.005628 -0.006848 -0.005810 18.59453 1.70756 2.25607 -0.005628 -0.006848 0.005810 8.66114 6.32287 2.34234 -0.005628 0.006848 0.005810 10.30414 6.32287 7.02294 0.005628 0.006848 -0.005810 3.69881 2.01433 3.11198 -0.005993 0.005250 0.003579 15.26648 2.01433 6.25329 0.005993 0.005250 -0.003579 25.19986 6.01610 6.16702 0.005993 -0.005250 -0.003579 13.63219 6.01610 3.02571 -0.005993 -0.005250 0.003579 22.63695 3.20200 2.54120 0.007716 0.002315 0.006373 16.19510 3.20200 6.65154 -0.007716 0.002315 -0.006373 6.26172 4.82844 6.73781 -0.007716 -0.002315 -0.006373 12.70357 4.82844 2.62747 0.007716 -0.002315 0.006373 13.23405 -0.00000 7.61470 0.000099 0.000000 -0.002495 5.73123 -0.00000 1.75058 -0.000099 0.000000 0.002495 12.26849 -0.00000 8.89791 -0.000115 0.000000 0.003857 6.69679 -0.00000 0.46736 0.000115 0.000000 -0.003857 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0747605473 eV energy without entropy= -689.0747605473 energy(sigma->0) = -689.07476055 d Force = 0.5634217E-03[ 0.261E-03, 0.866E-03] d Energy = 0.5765604E-03-0.131E-04 d Force =-0.8240556E+00[-0.824E+00,-0.824E+00] d Ewald =-0.4629171E+00-0.361E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000577 1 .order -0.000565 -0.000873 -0.000258 (g-gl).g = 0.228E-02 g.g = 0.245E-02 gl.gl = 0.257E-02 g(Force) = 0.230E-02 g(Stress)= 0.155E-03 ortho = 0.171E-03 gamma = 0.88784 trial = 0.33494 opt step = 0.47546 (harmonic = 0.47546) maximal distance =0.00188711 next E = -689.074803 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- 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 2.034 6.017 0.217 8.267 2 2.034 6.017 0.217 8.267 3 2.057 6.062 0.278 8.398 4 2.057 6.062 0.278 8.398 5 2.041 6.040 0.253 8.334 6 2.041 6.040 0.253 8.334 7 2.041 6.040 0.253 8.334 8 2.041 6.040 0.253 8.334 9 0.256 0.398 0.268 0.923 10 0.247 0.380 0.254 0.881 11 0.263 0.405 0.268 0.936 12 0.263 0.405 0.268 0.936 13 0.256 0.387 0.254 0.897 14 0.256 0.387 0.254 0.897 15 0.256 0.387 0.254 0.897 16 0.256 0.387 0.254 0.897 17 1.049 1.903 0.823 3.774 18 1.049 1.903 0.823 3.774 19 1.049 1.903 0.823 3.774 20 1.049 1.903 0.823 3.774 21 1.050 1.901 0.819 3.769 22 1.050 1.901 0.819 3.769 23 1.050 1.901 0.819 3.769 24 1.050 1.901 0.819 3.769 25 1.318 2.857 0.004 4.179 26 1.318 2.857 0.004 4.179 27 1.318 2.847 0.002 4.168 28 1.318 2.847 0.002 4.168 29 1.317 2.860 0.003 4.181 30 1.317 2.860 0.003 4.180 31 1.317 2.860 0.003 4.181 32 1.317 2.860 0.003 4.180 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 2.921 0.016 4.199 38 1.263 2.921 0.016 4.199 39 1.263 2.921 0.016 4.199 40 1.263 2.921 0.016 4.199 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 4.194 46 1.258 2.923 0.014 4.194 47 1.258 2.923 0.014 4.194 48 1.258 2.923 0.014 4.194 49 1.257 2.919 0.013 4.190 50 1.257 2.919 0.013 4.190 51 1.257 2.919 0.013 4.190 52 1.257 2.919 0.013 4.190 53 1.260 2.919 0.015 4.194 54 1.260 2.919 0.015 4.194 55 1.260 2.919 0.015 4.194 56 1.260 2.919 0.015 4.194 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 2.989 0.012 4.233 66 1.231 2.989 0.012 4.233 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 2.973 0.012 4.223 71 1.238 2.973 0.012 4.223 72 1.238 2.973 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 2.975 0.013 4.226 79 1.238 2.974 0.013 4.226 80 1.238 2.975 0.013 4.226 81 1.232 2.990 0.012 4.233 82 1.232 2.990 0.012 4.233 83 1.232 2.990 0.012 4.233 84 1.232 2.990 0.012 4.233 85 1.238 2.963 0.012 4.214 86 1.238 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 0.154 0.006 0.000 0.161 90 0.154 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 0.153 0.006 0.000 0.159 112 0.153 0.006 0.000 0.159 113 0.153 0.006 0.000 0.159 114 0.153 0.006 0.000 0.159 115 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 0.152 124 0.146 0.006 0.000 0.152 125 0.146 0.006 0.000 0.152 126 0.146 0.006 0.000 0.152 127 0.147 0.006 0.000 0.153 128 0.147 0.006 0.000 0.153 129 0.150 0.006 0.000 0.156 130 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 111.42 248.71 11.44 371.56 total amount of memory used by VASP MPI-rank0 368559. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 223268. kBytes fftplans : 12241. kBytes grid : 60466. kBytes one-center: 1054. kBytes wavefun : 41530. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 231214.734 User time (sec): 231165.684 System time (sec): 49.045 Elapsed time (sec): 231778.911 Maximum memory used (kb): 473928. Average memory used (kb): N/A Minor page faults: 2275039 Major page faults: 0 Voluntary context switches: 5384